Fix zeroing

.dir-locals.el

@@ -13,7 +13,9 @@
                                      (format "%s/include/" root)
                                      (format "%s/" root)
                                      (format "%s/bench/" root)
-                                     (format "%s/build/main/" root)))))
+                                     (format "%s/build/main/" root)))
+                        (setq-local flycheck-clang-include-path
+                                    flycheck-gcc-include-path)))
               (eval . (flycheck-mode))
               (eval . (outline-minor-mode))
               (indent-tabs-mode . nil)

README.org

@@ -26,3 +26,110 @@ before the proper paper is released please contact me.
 
 In the mean time the code has been used in
 [[https://aip.scitation.org/doi/10.1063/5.0074936][this publication]] and can therefore been cited.
+
+* Building
+
+Atrip uses autotools to build the system.
+Autotools works by first creating a =configure= script from
+a =configure.ac= file.
+
+Atrip should be built out of source, this means that
+you have to create a build directory other that the root
+directory, for instance in the =build/tutorial= directory
+
+#+begin_src sh :exports code 
+mkdir -p build/tutorial/
+cd build/tutorial
+#+end_src
+
+First you have to build the =configure= script by doing
+
+#+begin_src sh :dir build/tutorial :exports code :results raw drawer
+../../bootstrap.sh
+#+end_src
+
+#+RESULTS:
+:results:
+
+  Creating configure script
+
+
+  Now you can build by doing
+
+  mkdir build
+  cd build
+  ../configure
+  make extern
+  make all
+
+:end:
+
+And then you can see the =configure= options
+#+begin_src sh :dir build/tutorial :results raw drawer :eval no 
+../../configure --help
+#+end_src
+
+** Benches
+
+The script =tools/configure-benches.sh= can be used to create
+a couple of configurations for benches:
+
+#+begin_src sh :exports results :results verbatim org   :results verbatim drawer replace output 
+awk '/begin +doc/,/end +doc/ { print $NL }' tools/configure-benches.sh |
+grep -v -e "begin \+doc" -e "end \+doc" |
+sed "s/^# //; s/^# *$//; /^$/d"
+#+end_src
+
+#+RESULTS:
+:results:
+- default ::
+  This configuration uses a CPU code with dgemm
+  and without computing slices.
+- only-dgemm ::
+  This only runs the computation part that involves dgemms.
+- cuda-only-dgemm ::
+  This is the naive CUDA implementation compiling only the dgemm parts
+  of the compute.
+- cuda-slices-on-gpu-only-dgemm ::
+  This configuration tests that slices reside completely on the gpu
+  and it should use a CUDA aware MPI implementation.
+  It also only uses the routines that involve dgemm.
+:end:
+
+In order to generate the benches just create a suitable directory for it
+
+#+begin_src sh :eval no
+mkdir -p build/benches
+cd buid/benches
+../../tools/configure-benches.sh CXX=g++ ...
+#+end_src
+
+and you will get a Makefile together with several project folders.
+You can either configure all projects with =make all= or
+then go in each folder.
+
+Notice that you can give a path for ctf for all of them by doing
+#+begin_src sh :eval no
+../../tools/configure-benches.sh --with-ctf=/absolute/path/to/ctf
+#+end_src
+
+* Running benches
+
+** Main benchmark
+
+The main benchmark gets built in =bench/atrip= and is used to run an
+atrip run with random tensors.
+
+A common run of this script will be the following
+
+#+begin_src sh
+bench/atrip \
+  --no 100 \
+  --nv 1000 \
+  --mod 1 \
+  --% 0 \
+  --dist group \
+  --nocheckpoint \
+  --max-iterations 1000
+#+end_src
+

bench/Makefile.am

@@ -19,7 +19,7 @@ BENCHES_LDADD = $(ATRIP_LIB) $(ATRIP_CTF)
 ## main entry point and bench
 ##
 bin_PROGRAMS += atrip
-atrip_SOURCES = test_main.cxx
+atrip_SOURCES = main.cxx
 atrip_CPPFLAGS = $(AM_CPPFLAGS)
 atrip_LDADD = $(BENCHES_LDADD)
 

bench/main.cxx

@@ -5,18 +5,20 @@
 #include <CLI11.hpp>
 
 #define _print_size(what, size)                 \
-  if (rank == 0) {                              \
+  do {                                          \
-    std::cout << #what                          \
+    if (rank == 0) {                            \
-              << " => "                         \
+      std::cout << #what                        \
-              << (double)size * elem_to_gb      \
+                << " => "                       \
-              << "GB"                           \
+                << (double)size * elem_to_gb    \
-              << std::endl;                     \
+                << "GB"                         \
-  }
+                << std::endl;                   \
+    }                                           \
+  } while (0)
 
 int main(int argc, char** argv) {
   MPI_Init(&argc, &argv);
 
-  size_t checkpoint_it;
+  size_t checkpoint_it, max_iterations;
   int no(10), nv(100), itMod(-1), percentageMod(10);
   float checkpoint_percentage;
   bool
@@ -30,6 +32,9 @@ int main(int argc, char** argv) {
   app.add_option("--no", no, "Occupied orbitals");
   app.add_option("--nv", nv, "Virtual orbitals");
   app.add_option("--mod", itMod, "Iteration modifier");
+  app.add_option("--max-iterations",
+                 max_iterations,
+                 "Maximum number of iterations to run");
   app.add_flag("--keep-vppph", keepVppph, "Do not delete Vppph");
   app.add_flag("--nochrono", nochrono, "Do not print chrono");
   app.add_flag("--rank-round-robin", rankRoundRobin, "Do rank round robin");
@@ -45,14 +50,27 @@ int main(int argc, char** argv) {
                  checkpoint_percentage,
                  "Percentage for checkpoints");
 
+  // Optional tensor files
+  std::string
+    ei_path, ea_path,
+    Tph_path, Tpphh_path,
+    Vpphh_path, Vhhhp_path, Vppph_path;
+  app.add_option("--ei", ei_path, "Path for ei");
+  app.add_option("--ea", ea_path, "Path for ea");
+  app.add_option("--Tpphh", Tpphh_path, "Path for Tpphh");
+  app.add_option("--Tph", Tph_path, "Path for Tph");
+  app.add_option("--Vpphh", Vpphh_path, "Path for Vpphh");
+  app.add_option("--Vhhhp", Vhhhp_path, "Path for Vhhhp");
+  app.add_option("--Vppph", Vppph_path, "Path for Vppph");
+
 #if defined(HAVE_CUDA)
   size_t ooo_threads = 0, ooo_blocks = 0;
   app.add_option("--ooo-blocks",
-		 ooo_blocks,
+                 ooo_blocks,
-		 "CUDA: Number of blocks per block for kernels going through ooo tensors");
+                 "CUDA: Number of blocks per block for kernels going through ooo tensors");
   app.add_option("--ooo-threads",
-		 ooo_threads,
+                 ooo_threads,
-		 "CUDA: Number of threads per block for kernels going through ooo tensors");
+                 "CUDA: Number of threads per block for kernels going through ooo tensors");
 #endif
 
   CLI11_PARSE(app, argc, argv);
@@ -148,37 +166,64 @@ int main(int argc, char** argv) {
   }
 
 
-  std::vector<int> symmetries(4, NS)
+  std::vector<int>
-                 , vo({nv, no})
+    symmetries(4, NS),
-                 , vvoo({nv, nv, no, no})
+    vo({nv, no}),
-                 , ooov({no, no, no, nv})
+    vvoo({nv, nv, no, no}),
-                 , vvvo({nv, nv, nv, no})
+    ooov({no, no, no, nv}),
-                 ;
+    vvvo({nv, nv, nv, no});
 
   CTF::Tensor<double>
-      ei(1, ooov.data(), symmetries.data(), world)
+    ei(1, ooov.data(), symmetries.data(), world),
-    , ea(1, vo.data(), symmetries.data(), world)
+    ea(1, vo.data(), symmetries.data(), world),
-    , Tph(2, vo.data(), symmetries.data(), world)
+    Tph(2, vo.data(), symmetries.data(), world),
-    , Tpphh(4, vvoo.data(), symmetries.data(), world)
+    Tpphh(4, vvoo.data(), symmetries.data(), world),
-    , Vpphh(4, vvoo.data(), symmetries.data(), world)
+    Vpphh(4, vvoo.data(), symmetries.data(), world),
-    , Vhhhp(4, ooov.data(), symmetries.data(), world)
+    Vhhhp(4, ooov.data(), symmetries.data(), world);
-    ;
 
   // initialize deletable tensors in heap
   auto Vppph
     = new CTF::Tensor<double>(4, vvvo.data(), symmetries.data(), world);
 
-  _print_size(Vabci, no*nv*nv*nv)
+  _print_size(Vabci, no*nv*nv*nv);
-  _print_size(Vabij, no*no*nv*nv)
+  _print_size(Vabij, no*no*nv*nv);
-  _print_size(Vijka, no*no*no*nv)
+  _print_size(Vijka, no*no*no*nv);
 
-  ei.fill_random(-40.0, -2);
+  if (ei_path.size()) {
-  ea.fill_random(2, 50);
+    ei.read_dense_from_file(ei_path.c_str());
-  Tpphh.fill_random(0, 1);
+  } else {
-  Tph.fill_random(0, 1);
+    ei.fill_random(-40.0, -2);
-  Vpphh.fill_random(0, 1);
+  }
-  Vhhhp.fill_random(0, 1);
+  if (ea_path.size()) {
-  Vppph->fill_random(0, 1);
+    ea.read_dense_from_file(ea_path.c_str());
+  } else {
+    ea.fill_random(2, 50);
+  }
+  if (Tpphh_path.size()) {
+    Tpphh.read_dense_from_file(Tpphh_path.c_str());
+  } else {
+    Tpphh.fill_random(0, 1);
+  }
+  if (Tph_path.size()) {
+    Tph.read_dense_from_file(Tph_path.c_str());
+  } else {
+    Tph.fill_random(0, 1);
+  }
+  if (Vpphh_path.size()) {
+    Vpphh.read_dense_from_file(Vpphh_path.c_str());
+  } else {
+    Vpphh.fill_random(0, 1);
+  }
+  if (Vhhhp_path.size()) {
+    Vhhhp.read_dense_from_file(Vhhhp_path.c_str());
+  } else {
+    Vhhhp.fill_random(0, 1);
+  }
+  if (Vppph_path.size()) {
+    Vppph->read_dense_from_file(Vppph_path.c_str());
+  } else {
+    Vppph->fill_random(0, 1);
+  }
 
   atrip::Atrip::init(MPI_COMM_WORLD);
   const auto in
@@ -199,6 +244,7 @@ int main(int argc, char** argv) {
        .with_iterationMod(itMod)
        .with_percentageMod(percentageMod)
        .with_tuplesDistribution(tuplesDistribution)
+       .with_maxIterations(max_iterations)
        // checkpoint options
        .with_checkpointAtEveryIteration(checkpoint_it)
        .with_checkpointAtPercentage(checkpoint_percentage)

configure.ac

@@ -21,26 +21,6 @@ AC_ARG_ENABLE(shared,
                                      files (default=YES)]),
               [], [enable_shared=yes])
 
-AC_ARG_ENABLE(
-    [slice],
-    [AS_HELP_STRING(
-      [--disable-slice],
-      [Disable the step of slicing tensors for CTF, this is useful for example for benchmarking or testing.])],
-    [atrip_dont_slice=1
-     AC_DEFINE([ATRIP_DONT_SLICE],1,[Wether CTF will slice tensors or skip the step])
-    ],
-    [atrip_dont_slice=0]
-)
-
-AC_ARG_ENABLE(
-    [atrip_dgemm],
-    [AS_HELP_STRING(
-      [--disable-dgemm],
-      [Disable using dgemm for the doubles equations])],
-    [],
-    [AC_DEFINE([ATRIP_USE_DGEMM],1,[Use dgemm for the doubles equations])]
-)
-
 
 AC_ARG_ENABLE([docs],
               [AS_HELP_STRING([--enable-docs],
@@ -74,13 +54,53 @@ AC_ARG_VAR([NVCC], [Path to the nvidia cuda compiler.])
 AC_ARG_VAR([CUDA_LDFLAGS], [LDFLAGS to find libraries -lcuda, -lcudart, -lcublas.])
 AC_ARG_VAR([CUDA_CXXFLAGS], [CXXFLAGS to find the CUDA headers])
 
+dnl -----------------------------------------------------------------------
+dnl ATRIP CPP DEFINES
+dnl -----------------------------------------------------------------------
 
 AC_ARG_WITH([atrip-debug],
             [AS_HELP_STRING([--with-atrip-debug],
-                            [Debug level for atrip, possible values: 1, 2, 3, 4])],
+                            [Debug level for atrip, possible values:
+                                   1, 2, 3, 4])],
             [AC_DEFINE([ATRIP_DEBUG],[atrip-debug],[Atrip debug level])],
-            [AC_DEFINE([ATRIP_DEBUG],[1],[Atrip debug level])]
+            [AC_DEFINE([ATRIP_DEBUG],[1],[Atrip debug level])])
-            )
+
+
+AC_ARG_ENABLE([atrip_dgemm],
+              [AS_HELP_STRING([--disable-dgemm],
+                              [Disable using dgemm for the doubles equations])],
+              [],
+              [AC_DEFINE([ATRIP_USE_DGEMM],
+                         1,
+                         [Use dgemm for the doubles equations])])
+
+ATRIP_DEF([slice], [disable],
+          [ATRIP_DONT_SLICE],
+          [Disable the step of slicing tensors for CTF, this is useful
+          for example for benchmarking or testing.])
+
+ATRIP_DEF([only-dgemm], [enable],
+          [ATRIP_ONLY_DGEMM],
+          [Run only the parts of atrip that involve dgemm calls, this
+          is useful for benchmarking and testing the code, it is
+          intended for developers of Atrip.])
+
+ATRIP_DEF([naive-slow], [enable],
+          [ATRIP_NAIVE_SLOW],
+          [Run slow but correct code for the mapping of (iteration,
+          rank) to tuple of the naive tuple distribution.])
+
+ATRIP_DEF([sources-in-gpu], [enable],
+          [ATRIP_SOURCES_IN_GPU],
+          [When using CUDA, activate storing all sources (slices of
+          the input tensors) in the GPU. This means that a lot of GPUs
+          will be needed.])
+
+ATRIP_DEF([cuda-aware-mpi], [enable],
+          [ATRIP_CUDA_AWARE_MPI],
+          [When using MPI, assume support for CUDA aware mpi by the
+          given MPI implementation.])
+
 
 dnl -----------------------------------------------------------------------
 
@@ -144,8 +164,7 @@ AC_TYPE_SIZE_T
 dnl -----------------------------------------------------------------------
 dnl CHECK CTF
 if test xYES = x${BUILD_CTF}; then
-  AC_MSG_WARN([Sorry, building CTF not supported yet provide a build path
+  AC_MSG_WARN([You will have to do make ctf before building the project.])
-                      with --with-ctf=path/to/ctf/installation])
 else
   CPPFLAGS="$CPPFLAGS -I${LIBCTF_CPATH}"
   LDFLAGS="$LDFLAGS -L${LIBCTF_LD_LIBRARY_PATH} -lctf"

etc/env/raven/cuda

@@ -0,0 +1,56 @@
+mods=(
+  cuda/11.6
+  intel/19.1.2
+  mkl/2020.4
+  impi/2019.8
+  autoconf/2.69
+  automake/1.15
+  libtool/2.4.6
+)
+
+
+module purge
+module load ${mods[@]}
+LIB_PATH="${CUDA_HOME}/lib64"
+export CUDA_ROOT=${CUDA_HOME}
+export CUDA_LDFLAGS="-L${LIB_PATH} -lcuda -L${LIB_PATH} -lcudart -L${LIB_PATH} -lcublas"
+export CUDA_CXXFLAGS="-I${CUDA_HOME}/include"
+
+export LD_LIBRARY_PATH="${MKL_HOME}/lib/intel64_lin:${LD_LIBRARY_PATH}"
+
+BLAS_STATIC_PATH="$MKL_HOME/lib/intel64/libmkl_intel_lp64.a"
+
+ls ${LIB_PATH}/libcublas.so
+ls ${LIB_PATH}/libcudart.so
+
+cat <<EOF
+
+////////////////////////////////////////////////////////////////////////////////
+                                    info
+////////////////////////////////////////////////////////////////////////////////
+
+
+MKL_HOME         = $MKL_HOME
+BLAS_STATIC_PATH = $BLAS_STATIC_PATH
+
+CUDA_ROOT      = ${CUDA_HOME}
+CUDA_LDFLAGS   = "-L${LIB_PATH} -lcuda -L${LIB_PATH} -lcudart -L${LIB_PATH} -lcublas"
+CUDA_CXXFLAGS  = "-I${CUDA_HOME}/include"
+
+
+
+Consider now runnng the following
+
+../configure \\
+  --enable-cuda \\
+  --disable-slice \\
+  --with-blas="-L\$MKL_HOME/lib/intel64/ -lmkl_intel_lp64 -mkl" \\
+  CXX=mpiicpc \\
+  CC=mpiicc \\
+  MPICXX=mpiicpc
+
+
+EOF
+	
+
+return

etc/m4/atrip-def.m4

@@ -0,0 +1,8 @@
+AC_DEFUN([ATRIP_DEF],
+         [AC_ARG_ENABLE([$1],
+                        [AS_HELP_STRING([--$2-$1],
+                                        [$4])],
+                        [AC_DEFINE([$3],
+                                   1,
+                                   [$4])])])
+

include/atrip/Atrip.hpp

@@ -86,7 +86,7 @@ namespace atrip {
       ADD_ATTRIBUTE(bool, rankRoundRobin, false)
       ADD_ATTRIBUTE(bool, chrono, false)
       ADD_ATTRIBUTE(bool, barrier, false)
-      ADD_ATTRIBUTE(int, maxIterations, 0)
+      ADD_ATTRIBUTE(size_t, maxIterations, 0)
       ADD_ATTRIBUTE(int, iterationMod, -1)
       ADD_ATTRIBUTE(int, percentageMod, -1)
       ADD_ATTRIBUTE(TuplesDistribution, tuplesDistribution, NAIVE)

include/atrip/CUDA.hpp

@@ -11,11 +11,22 @@
 #if defined(HAVE_CUDA) && defined(__CUDACC__)
 #  define __MAYBE_GLOBAL__ __global__
 #  define __MAYBE_DEVICE__ __device__
+#  define __MAYBE_HOST__ __host__
+#  define __INLINE__ __inline__
 #else
 #  define __MAYBE_GLOBAL__
 #  define __MAYBE_DEVICE__
+#  define __MAYBE_HOST__
+#  define __INLINE__ inline
 #endif
 
+#if defined(HAVE_CUDA)
+#define ACC_FUNCALL(fname, i, j, ...) fname<<<(i), (j)>>>(__VA_ARGS__)
+#else
+#define ACC_FUNCALL(fname, i, j, ...) fname(__VA_ARGS__)
+#endif /*  defined(HAVE_CUDA) */
+
+
 #define _CHECK_CUDA_SUCCESS(message, ...)                               \
   do {                                                                  \
     CUresult result = __VA_ARGS__;                                      \

include/atrip/Equations.hpp

@@ -23,6 +23,8 @@
 #include<thrust/device_vector.h>
 #endif
 
+#include<atrip/CUDA.hpp>
+
 
 namespace atrip {
 using ABCTuple = std::array<size_t, 3>;
@@ -32,21 +34,25 @@ using ABCTuples = std::vector<ABCTuple>;
 
 // [[file:~/cuda/atrip/atrip.org::*Energy][Energy:1]]
 template <typename F=double>
-double getEnergyDistinct
+__MAYBE_GLOBAL__
+void getEnergyDistinct
   ( F const epsabc
   , size_t const No
   , F* const epsi
   , F* const Tijk
   , F* const Zijk
+  , double* energy
   );
 
 template <typename F=double>
-double getEnergySame
+__MAYBE_GLOBAL__
+void getEnergySame
   ( F const epsabc
   , size_t const No
   , F* const epsi
   , F* const Tijk
   , F* const Zijk
+  , double* energy
   );
 // Energy:1 ends here
 
@@ -97,6 +103,11 @@ void singlesContribution
     // -- TIJK
     // , DataPtr<F> Tijk
     , DataFieldType<F>* Tijk_
+#if defined(HAVE_CUDA)
+     // -- tmp buffers
+    , DataFieldType<F>* _t_buffer
+    , DataFieldType<F>* _vhhh 
+#endif
     );
 // Doubles contribution:1 ends here
 

include/atrip/Operations.hpp

@@ -0,0 +1,171 @@
+// Copyright 2022 Alejandro Gallo
+//
+// Licensed under the Apache License, Version 2.0 (the "License");
+// you may not use this file except in compliance with the License.
+// You may obtain a copy of the License at
+//
+//     http://www.apache.org/licenses/LICENSE-2.0
+//
+// Unless required by applicable law or agreed to in writing, software
+// distributed under the License is distributed on an "AS IS" BASIS,
+// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+// See the License for the specific language governing permissions and
+// limitations under the License.
+
+#ifndef OPERATIONS_HPP_
+#define OPERATIONS_HPP_
+
+#include <atrip/CUDA.hpp>
+#include <atrip/Types.hpp>
+#include <atrip/Complex.hpp>
+
+namespace atrip {
+namespace acc {
+
+  // cuda kernels
+
+  template <typename F>
+  __MAYBE_GLOBAL__
+  void zeroing(F* a, size_t n) {
+    F zero = {0};
+    for (size_t i = 0; i < n; i++) {
+      a[i] = zero;
+    }
+  }
+
+  ////
+  template <typename F>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  F maybeConjugateScalar(const F &a) { return a; }
+
+#if defined(HAVE_CUDA)
+  template <>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  cuDoubleComplex maybeConjugateScalar(const cuDoubleComplex &a) {
+    return {a.x, -a.y};
+  }
+#endif /*  defined(HAVE_CUDA) */
+
+  template <typename F>
+  __MAYBE_GLOBAL__
+  void maybeConjugate(F* to, F* from, size_t n) {
+    for (size_t i = 0; i < n; ++i) {
+      to[i] = maybeConjugateScalar<F>(from[i]);
+    }
+  }
+
+
+  template <typename F>
+  __MAYBE_DEVICE__ __MAYBE_HOST__
+  void reorder(F* to, F* from, size_t size, size_t I, size_t J, size_t K) {
+    size_t idx = 0;
+    const size_t IDX = I + J*size + K*size*size;
+    for (size_t k = 0; k < size; k++)
+    for (size_t j = 0; j < size; j++)
+    for (size_t i = 0; i < size; i++, idx++)
+      to[idx] += from[IDX];
+  }
+
+  // Multiplication operation
+  //////////////////////////////////////////////////////////////////////////////
+
+  template <typename F>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  F prod(const F &a, const F &b) { return a * b; }
+
+#if defined(HAVE_CUDA)
+  template <>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  cuDoubleComplex prod(const cuDoubleComplex &a, const cuDoubleComplex &b) {
+    return cuCmul(a, b);
+  }
+#endif /*  defined(HAVE_CUDA) */
+
+  // Division operation
+  //////////////////////////////////////////////////////////////////////////////
+
+  template <typename F>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  F div(const F &a, const F &b) { return a / b; }
+
+#if defined(HAVE_CUDA)
+  template <>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  cuDoubleComplex div(const cuDoubleComplex &a, const cuDoubleComplex &b) {
+    return cuCdiv(a, b);
+  }
+#endif /*  defined(HAVE_CUDA) */
+
+  // Real part
+  //////////////////////////////////////////////////////////////////////////////
+
+  template <typename F>
+  __MAYBE_HOST__ __INLINE__
+  double real(F &a) { return std::real(a); }
+
+  template <>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  double real(double &a) {
+    return a;
+  }
+
+#if defined(HAVE_CUDA)
+  template <>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  double real(cuDoubleComplex &a) {
+    return cuCreal(a);
+  }
+#endif /*  defined(HAVE_CUDA) */
+
+  // Substraction operator
+  //////////////////////////////////////////////////////////////////////////////
+
+  template <typename F>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  F sub(const F &a, const F &b) { return a - b; }
+
+#if defined(HAVE_CUDA)
+  template <>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  cuDoubleComplex sub(const cuDoubleComplex &a,
+                               const cuDoubleComplex &b) {
+    return cuCsub(a, b);
+  }
+#endif /*  defined(HAVE_CUDA) */
+
+  // Addition operator
+  //////////////////////////////////////////////////////////////////////////////
+
+  template <typename F>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  F add(const F &a, const F &b) { return a + b; }
+
+#if defined(HAVE_CUDA)
+  template <>
+  __MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
+  cuDoubleComplex add(const cuDoubleComplex &a, const cuDoubleComplex &b) {
+    return cuCadd(a, b);
+  }
+#endif /*  defined(HAVE_CUDA) */
+
+  // Sum in place operator
+  //////////////////////////////////////////////////////////////////////////////
+
+  template <typename F>
+  __MAYBE_DEVICE__ __MAYBE_HOST__
+  void sum_in_place(F* to, const F* from) { *to += *from; }
+
+#if defined(HAVE_CUDA)
+  template <>
+  __MAYBE_DEVICE__ __MAYBE_HOST__
+  void sum_in_place(cuDoubleComplex* to, const cuDoubleComplex* from) {
+    to->x += from->x;
+    to->y += from->y;
+  }
+#endif /*  defined(HAVE_CUDA) */
+
+
+}  // namespace acc
+}  // namespace atrip
+
+#endif

include/atrip/Slice.hpp

@@ -352,7 +352,7 @@ Info info;
 
 // [[file:~/cuda/atrip/atrip.org::*Attributes][Attributes:2]]
 DataPtr<F> data;
-#if defined(HAVE_CUDA)
+#if defined(HAVE_CUDA) && !defined (ATRIP_SOURCES_IN_GPU)
     F* mpi_data;
 #endif
 // Attributes:2 ends here
@@ -456,7 +456,7 @@ void unwrapAndMarkReady() {
       if (errorCode != MPI_SUCCESS)
         throw "Atrip: Unexpected error MPI ERROR";
 
-#if defined(HAVE_CUDA)
+#if defined(HAVE_CUDA) && !defined(ATRIP_SOURCES_IN_GPU)
       // copy the retrieved mpi data to the device
       WITH_CHRONO("cuda:memcpy",
                   _CHECK_CUDA_SUCCESS("copying mpi data to device",
@@ -488,7 +488,7 @@ void unwrapAndMarkReady() {
 Slice(size_t size_)
       : info({})
       , data(DataNullPtr)
-#if defined(HAVE_CUDA)
+#if defined(HAVE_CUDA) && !defined(ATRIP_SOURCES_IN_GPU)
       , mpi_data(nullptr)
 #endif
       , size(size_)

include/atrip/SliceUnion.hpp

@@ -18,6 +18,12 @@
 #include <atrip/Slice.hpp>
 #include <atrip/RankMap.hpp>
 
+#if defined(ATRIP_SOURCES_IN_GPU)
+#  define SOURCES_DATA(s) (s)
+#else
+#  define SOURCES_DATA(s) (s).data()
+#endif
+
 namespace atrip {
 // Prolog:1 ends here
 
@@ -195,7 +201,7 @@ template <typename F=double>
                            ;
           if (blank.info.state == Slice<F>::SelfSufficient) {
 #if defined(HAVE_CUDA)
-            const size_t _size = sizeof(F) * sources[from.source].size();
+            const size_t _size = sizeof(F) * sliceSize;
             // TODO: this is code duplication with downstairs
             if (freePointers.size() == 0) {
               std::stringstream stream;
@@ -212,12 +218,12 @@ template <typename F=double>
             WITH_CHRONO("cuda:memcpy:self-sufficient",
                         _CHECK_CUDA_SUCCESS("copying mpi data to device",
                                             cuMemcpyHtoD(blank.data,
-                                                         (void*)sources[from.source].data(),
+                                                         (void*)SOURCES_DATA(sources[from.source]),
-                                                         sizeof(F) * sources[from.source].size()));
+                                                         sizeof(F) * sliceSize));
                         ))
 
 #else
-            blank.data = sources[from.source].data();
+            blank.data = SOURCES_DATA(sources[from.source]);
 #endif
           } else {
             if (freePointers.size() == 0) {
@@ -396,23 +402,44 @@ template <typename F=double>
               , world(child_world)
               , universe(global_world)
               , sliceLength(sliceLength_)
+              , sliceSize(std::accumulate(sliceLength.begin(),
+                                          sliceLength.end(),
+                                          1UL, std::multiplies<size_t>()))
+
+#if defined(ATRIP_SOURCES_IN_GPU)
+              , sources(rankMap.nSources())
+#else
               , sources(rankMap.nSources(),
-                        std::vector<F>
+                        std::vector<F>(sliceSize))
-                          (std::accumulate(sliceLength.begin(),
+#endif
-                                           sliceLength.end(),
-                                           1UL, std::multiplies<size_t>())))
               , name(name_)
               , sliceTypes(sliceTypes_)
               , sliceBuffers(nSliceBuffers)
-              //, slices(2 * sliceTypes.size(), Slice<F>{ sources[0].size() })
     { // constructor begin
 
       LOG(0,"Atrip") << "INIT SliceUnion: " << name << "\n";
+        printf("sliceSize %d, number of slices %d\n\n\n", sliceSize, sources.size());
+
+#if defined(ATRIP_SOURCES_IN_GPU)
+      for (auto& ptr: sources) {
+        const CUresult sourceError =
+          cuMemAlloc(&ptr, sizeof(F) * sliceSize);
+        if (ptr == 0UL) {
+          throw "UNSUFICCIENT MEMORY ON THE GRAPHIC CARD FOR SOURCES";
+        }
+        if (sourceError != CUDA_SUCCESS) {
+          std::stringstream s;
+          s << "Error allocating memory for sources "
+            << "code " << sourceError << "\n";
+          throw s.str();
+        }
+      }
+#endif
 
       for (auto& ptr: sliceBuffers) {
 #if defined(HAVE_CUDA)
         const CUresult error =
-          cuMemAlloc(&ptr, sizeof(F) * sources[0].size());
+          cuMemAlloc(&ptr, sizeof(F) * sliceSize);
         if (ptr == 0UL) {
           throw "UNSUFICCIENT MEMORY ON THE GRAPHIC CARD FOR FREE POINTERS";
         }
@@ -423,12 +450,12 @@ template <typename F=double>
           throw s.str();
         }
 #else
-        ptr = (DataPtr<F>)malloc(sizeof(F) * sources[0].size());
+        ptr = (DataPtr<F>)malloc(sizeof(F) * sliceSize);
 #endif
       }
 
       slices
-        = std::vector<Slice<F>>(2 * sliceTypes.size(), { sources[0].size() });
+        = std::vector<Slice<F>>(2 * sliceTypes.size(), { sliceSize });
       // TODO: think exactly    ^------------------- about this number
 
       // initialize the freePointers with the pointers to the buffers
@@ -436,17 +463,45 @@ template <typename F=double>
                      std::inserter(freePointers, freePointers.begin()),
                      [](DataPtr<F> ptr) { return ptr; });
 
+#if defined(HAVE_CUDA)
+      LOG(1,"Atrip") << "warming communication up " << slices.size() << "\n";
+      WITH_CHRONO("cuda:warmup",
+                  int nRanks=Atrip::np, requestCount=0;
+                  int nSends=sliceBuffers.size()*nRanks;
+                  MPI_Request *requests = (MPI_Request*) malloc(nSends*2 * sizeof(MPI_Request));
+                  MPI_Status *statuses = (MPI_Status*) malloc(nSends*2 * sizeof(MPI_Status));
+                  for (int sliceId=0; sliceId<sliceBuffers.size(); sliceId++){
+                    for (int rankId=0; rankId<nRanks; rankId++){
+                      MPI_Isend((void*)SOURCES_DATA(sources[0]),
+                                sliceSize,
+                                traits::mpi::datatypeOf<F>(),
+                                rankId,
+                                100,
+                                universe,
+                                &requests[requestCount++]);
+                      MPI_Irecv((void*)sliceBuffers[sliceId],
+                                sliceSize,
+                                traits::mpi::datatypeOf<F>(),
+                                rankId,
+                                100,
+                                universe,
+                                &requests[requestCount++]);
+                    }
+                  }
+                  MPI_Waitall(nSends*2, requests, statuses);
+                  )
+#endif
 
 
       LOG(1,"Atrip") << "#slices " << slices.size() << "\n";
       WITH_RANK << "#slices[0] " << slices[0].size << "\n";
       LOG(1,"Atrip") << "#sources " << sources.size() << "\n";
-      WITH_RANK << "#sources[0] " << sources[0].size() << "\n";
+      WITH_RANK << "#sources[0] " << sliceSize << "\n";
       WITH_RANK << "#freePointers " << freePointers.size() << "\n";
       LOG(1,"Atrip") << "#sliceBuffers " << sliceBuffers.size() << "\n";
       LOG(1,"Atrip") << "GB*" << np << " "
                            << double(sources.size() + sliceBuffers.size())
-                            * sources[0].size()
+                            * sliceSize
                             * 8 * np
                             / 1073741824.0
                            << "\n";
@@ -495,14 +550,13 @@ template <typename F=double>
       if (otherRank == info.from.rank)      sendData_p = false;
       if (!sendData_p) return;
 
-      MPI_Isend( sources[info.from.source].data()
+      MPI_Isend((void*)SOURCES_DATA(sources[info.from.source]),
-               , sources[info.from.source].size()
+                sliceSize,
-               , traits::mpi::datatypeOf<F>()
+                traits::mpi::datatypeOf<F>(),
-               , otherRank
+                otherRank,
-               , tag
+                tag,
-               , universe
+                universe,
-               , &request
+                &request);
-               );
       WITH_CRAZY_DEBUG
       WITH_RANK << "sent to " << otherRank << "\n";
 
@@ -516,25 +570,25 @@ template <typename F=double>
 
       if (Atrip::rank == info.from.rank) return;
 
-      if (slice.info.state == Slice<F>::Fetch) {
+      if (slice.info.state == Slice<F>::Fetch) { // if-1
         // TODO: do it through the slice class
         slice.info.state = Slice<F>::Dispatched;
-#if defined(HAVE_CUDA)
+#if defined(HAVE_CUDA) && defined(ATRIP_SOURCES_IN_GPU)
-        slice.mpi_data = (F*)malloc(sizeof(F) * slice.size);
+#  if !defined(ATRIP_CUDA_AWARE_MPI) 
-        MPI_Irecv( slice.mpi_data
+#    error "You need CUDA aware MPI to have slices on the GPU"
+#  endif
+        MPI_Irecv((void*)slice.data,
 #else
-        MPI_Irecv( slice.data
+        MPI_Irecv(slice.data,
 #endif
-                 , slice.size
+                  slice.size,
-                 , traits::mpi::datatypeOf<F>()
+                  traits::mpi::datatypeOf<F>(),
-                 , info.from.rank
+                  info.from.rank,
-                 , tag
+                  tag,
-                 , universe
+                  universe,
-                 , &slice.request
+                  &slice.request);
-                //, MPI_STATUS_IGNORE
+       } // if-1
-                 );
+    } // receive
-      }
-    }
 
     void unwrapAll(ABCTuple const& abc) {
       for (auto type: sliceTypes) unwrapSlice(type, abc);
@@ -597,7 +651,12 @@ template <typename F=double>
     const MPI_Comm world;
     const MPI_Comm universe;
     const std::vector<size_t> sliceLength;
+    const size_t sliceSize;
+#if defined(ATRIP_SOURCES_IN_GPU)
+    std::vector< DataPtr<F> > sources;
+#else
     std::vector< std::vector<F> > sources;
+#endif
     std::vector< Slice<F> > slices;
     typename Slice<F>::Name name;
     const std::vector<typename Slice<F>::Type> sliceTypes;

include/atrip/Unions.hpp

@@ -19,8 +19,14 @@
 namespace atrip {
 
   template <typename F=double>
+  static
   void sliceIntoVector
-    ( std::vector<F> &v
+#if defined(ATRIP_SOURCES_IN_GPU)
+    ( DataPtr<F> &source
+#else
+    ( std::vector<F> &source
+#endif
+    , size_t sliceSize
     , CTF::Tensor<F> &toSlice
     , std::vector<int64_t> const low
     , std::vector<int64_t> const up
@@ -44,18 +50,30 @@ namespace atrip {
               << "\n";
 
 #ifndef ATRIP_DONT_SLICE
-    toSlice.slice( toSlice_.low.data()
+    toSlice.slice(toSlice_.low.data(),
-                 , toSlice_.up.data()
+                  toSlice_.up.data(),
-                 , 0.0
+                  0.0,
-                 , origin
+                  origin,
-                 , origin_.low.data()
+                  origin_.low.data(),
-                 , origin_.up.data()
+                  origin_.up.data(),
-                 , 1.0);
+                  1.0);
-    memcpy(v.data(), toSlice.data, sizeof(F) * v.size());
 #else
 #  pragma message("WARNING: COMPILING WITHOUT SLICING THE TENSORS")
 #endif
 
+#if defined(ATRIP_SOURCES_IN_GPU)
+    WITH_CHRONO("cuda:sources",
+                _CHECK_CUDA_SUCCESS("copying sources data to device",
+                                    cuMemcpyHtoD(source,
+                                                 toSlice.data,
+                                                 sliceSize));
+                )
+#else
+    memcpy(source.data(),
+           toSlice.data,
+           sizeof(F) * sliceSize);
+#endif
+
   }
 
 
@@ -80,16 +98,15 @@ namespace atrip {
 
     void sliceIntoBuffer(size_t it, CTF::Tensor<F> &to, CTF::Tensor<F> const& from) override
     {
-      const int Nv = this->sliceLength[0]
-              , No = this->sliceLength[1]
-              , a = this->rankMap.find({static_cast<size_t>(Atrip::rank), it});
-              ;
 
+      const int
+        Nv = this->sliceLength[0],
+        No = this->sliceLength[1],
+        a = this->rankMap.find({static_cast<size_t>(Atrip::rank), it});
 
-      sliceIntoVector<F>( this->sources[it]
+      sliceIntoVector<F>(this->sources[it], this->sliceSize,
-                        , to,   {0, 0, 0},    {Nv, No, No}
+                         to,   {0, 0, 0},    {Nv, No, No},
-                        , from, {a, 0, 0, 0}, {a+1, Nv, No, No}
+                         from, {a, 0, 0, 0}, {a+1, Nv, No, No});
-                        );
 
     }
 
@@ -118,14 +135,13 @@ namespace atrip {
     void sliceIntoBuffer(size_t it, CTF::Tensor<F> &to, CTF::Tensor<F> const& from) override
     {
 
-      const int No = this->sliceLength[0]
+      const int
-              , a = this->rankMap.find({static_cast<size_t>(Atrip::rank), it})
+        No = this->sliceLength[0],
-              ;
+        a = this->rankMap.find({static_cast<size_t>(Atrip::rank), it});
 
-      sliceIntoVector<F>( this->sources[it]
+      sliceIntoVector<F>(this->sources[it], this->sliceSize,
-                        , to,   {0, 0, 0},    {No, No, No}
+                         to,   {0, 0, 0},    {No, No, No},
-                        , from, {0, 0, 0, a}, {No, No, No, a+1}
+                         from, {0, 0, 0, a}, {No, No, No, a+1});
-                        );
 
     }
   };
@@ -153,18 +169,17 @@ namespace atrip {
 
     void sliceIntoBuffer(size_t it, CTF::Tensor<F> &to, CTF::Tensor<F> const& from) override {
 
-      const int Nv = this->sliceLength[0]
+      const int
-              , No = this->sliceLength[1]
+        Nv = this->sliceLength[0],
-              , el = this->rankMap.find({static_cast<size_t>(Atrip::rank), it})
+        No = this->sliceLength[1],
-              , a = el % Nv
+        el = this->rankMap.find({static_cast<size_t>(Atrip::rank), it}),
-              , b = el / Nv
+        a = el % Nv,
-              ;
+        b = el / Nv;
 
 
-      sliceIntoVector<F>( this->sources[it]
+      sliceIntoVector<F>(this->sources[it], this->sliceSize,
-                        , to,   {0, 0},       {Nv, No}
+                         to,   {0, 0},       {Nv, No},
-                        , from, {a, b, 0, 0}, {a+1, b+1, Nv, No}
+                         from, {a, b, 0, 0}, {a+1, b+1, Nv, No});
-                        );
 
     }
 
@@ -191,17 +206,17 @@ namespace atrip {
 
     void sliceIntoBuffer(size_t it, CTF::Tensor<F> &to, CTF::Tensor<F> const& from) override {
 
-      const int Nv = from.lens[0]
+      const int
-              , No = this->sliceLength[1]
+        Nv = from.lens[0],
-              , el = this->rankMap.find({static_cast<size_t>(Atrip::rank), it})
+        No = this->sliceLength[1],
-              , a = el % Nv
+        el = this->rankMap.find({static_cast<size_t>(Atrip::rank), it}),
-              , b = el / Nv
+        a = el % Nv,
-              ;
+        b = el / Nv;
 
-      sliceIntoVector<F>( this->sources[it]
+
-                        , to,   {0, 0},       {No, No}
+      sliceIntoVector<F>(this->sources[it], this->sliceSize,
-                        , from, {a, b, 0, 0}, {a+1, b+1, No, No}
+                         to,   {0, 0},       {No, No},
-                        );
+                         from, {a, b, 0, 0}, {a+1, b+1, No, No});
 
 
     }
@@ -231,17 +246,16 @@ namespace atrip {
     void sliceIntoBuffer(size_t it, CTF::Tensor<F> &to, CTF::Tensor<F> const& from) override {
       // TODO: maybe generalize this with ABHH
 
-      const int Nv = from.lens[0]
+      const int
-              , No = this->sliceLength[1]
+        Nv = from.lens[0],
-              , el = this->rankMap.find({static_cast<size_t>(Atrip::rank), it})
+        No = this->sliceLength[1],
-              , a = el % Nv
+        el = this->rankMap.find({static_cast<size_t>(Atrip::rank), it}),
-              , b = el / Nv
+        a = el % Nv,
-              ;
+        b = el / Nv;
 
-      sliceIntoVector<F>( this->sources[it]
+      sliceIntoVector<F>(this->sources[it], this->sliceSize,
-                        , to,   {0, 0},       {No, No}
+                         to,   {0, 0},       {No, No},
-                        , from, {a, b, 0, 0}, {a+1, b+1, No, No}
+                         from, {a, b, 0, 0}, {a+1, b+1, No, No});
-                        );
 
 
     }

misc/naive-tuples.lisp

@@ -1,3 +1,11 @@
+#+quicklisp
+(eval-when (:compile-toplevel :load-toplevel :execute)
+  (ql:quickload '(vgplot fiveam)))
+
+(defpackage :naive-tuples
+  (:use :cl :vgplot))
+(in-package :naive-tuples)
+
 (defun tuples-atrip (nv)
   (declare (optimize (speed 3) (safety 0) (debug 0)))
   (loop :for a :below nv
@@ -218,58 +226,3 @@
             cheaper
             (print (equal (nth i tuples)
                    cheaper)))))
-
-(let* ((l 101)
-       (tuples (tuples-atrip l)))
-  (loop :for a below l
-        :do (print (let ((s (a-block-atrip a l))
-                         (c (count-if (lambda (x) (eq (car x) a))
-                                      tuples)))
-                     (list :a a
-                           :size s
-                           :real c
-                           :? (eq c s))))))
-
-(ql:quickload 'vgplot)
-(import 'vgplot:plot)
-(import 'vgplot:replot)
-
-(let ((l 10))
-  (plot (mapcar (lambda (x) (getf x :size))
-                (loop :for a upto l
-                      collect (list :a a :size (a-block a l))))
-        "penis"))
-
-(let* ((l 50)
-       (tuples (tuples-half l)))
-  (loop :for a below l
-        :do (print (let ((s (a-block a l))
-                         (c (count-if (lambda (x) (eq (car x) a))
-                                      tuples)))
-                     (list :a a
-                           :size s
-                           :real c
-                           :? (eq c s))))))
-
-(defun range (from to) (loop for i :from from :to to collect i))
-
-(defun half-again (i nv)
-  (let ((a-block-list (let ((ll (mapcar (lambda (i) (a-block i nv))
-                                        (range 0 (- nv 1)))))
-                        (loop :for i :from 1 :to (length ll)
-                              :collect
-                              (reduce #'+
-                                      ll
-                                      :end i)))))
-    (loop :for blk :in a-block-list
-          :with a = 0
-          :with total-blk = 0
-          :if (eq 0 (floor i blk))
-            :do
-               (let ((i (mod i blk)))
-                 (print (list i (- i total-blk) blk a))
-                 (return))
-          :else
-            :do (progn
-                  (incf a)
-                  (setq total-blk blk)))))

src/atrip/Atrip.cxx

@@ -202,7 +202,7 @@ Atrip::Output Atrip::run(Atrip::Input<F> const& in) {
   _CHECK_CUDA_SUCCESS("Zijk",
                       cuMemAlloc(&Zijk, sizeof(F) * No * No * No));
 #else
-  std::vector<F> &Tai = _Tai, &epsi = _epsi, &epsa = _epsa;
+  DataPtr<F> Tai = _Tai.data(), epsi = _epsi.data(), epsa = _epsa.data();
   Zijk = (DataFieldType<F>*)malloc(No*No*No * sizeof(DataFieldType<F>));
   Tijk = (DataFieldType<F>*)malloc(No*No*No * sizeof(DataFieldType<F>));
 #endif
@@ -258,6 +258,25 @@ Atrip::Output Atrip::run(Atrip::Input<F> const& in) {
   // all tensors
   std::vector< SliceUnion<F>* > unions = {&taphh, &hhha, &abph, &abhh, &tabhh};
 
+#ifdef HAVE_CUDA
+    // TODO: free buffers
+    DataFieldType<F>* _t_buffer;
+    DataFieldType<F>* _vhhh;
+    WITH_CHRONO("double:cuda:alloc",
+    _CHECK_CUDA_SUCCESS("Allocating _t_buffer",
+                        cuMemAlloc((CUdeviceptr*)&_t_buffer,
+                                   No*No*No * sizeof(DataFieldType<F>)));
+    _CHECK_CUDA_SUCCESS("Allocating _vhhh",
+                        cuMemAlloc((CUdeviceptr*)&_vhhh,
+                                   No*No*No * sizeof(DataFieldType<F>)));
+                )
+    //const size_t
+     // bs = Atrip::kernelDimensions.ooo.blocks,
+      //ths = Atrip::kernelDimensions.ooo.threads;
+    //cuda::zeroing<<<bs, ths>>>((DataFieldType<F>*)_t_buffer, NoNoNo);
+    //cuda::zeroing<<<bs, ths>>>((DataFieldType<F>*)_vhhh, NoNoNo);
+#endif
+
   // get tuples for the current rank
   TuplesDistribution *distribution;
 
@@ -639,13 +658,23 @@ Atrip::Output Atrip::run(Atrip::Input<F> const& in) {
                                          tabhh.unwrapSlice(Slice<F>::AC, abc),
                                          tabhh.unwrapSlice(Slice<F>::BC, abc),
                                          // -- TIJK
-                                         (DataFieldType<F>*)Tijk);
+                                         (DataFieldType<F>*)Tijk
+#if defined(HAVE_CUDA)
+                                         // -- tmp buffers
+                                         ,(DataFieldType<F>*)_t_buffer
+                                         ,(DataFieldType<F>*)_vhhh
+#endif
+                                         );
+
                   WITH_RANK << iteration << "-th doubles done\n";
       ))
     }
 
     // COMPUTE SINGLES %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% {{{1
     OCD_Barrier(universe);
+#if defined(ATRIP_ONLY_DGEMM)
+    if (false)
+#endif
     if (!isFakeTuple(i)) {
       WITH_CHRONO("oneshot-unwrap",
       WITH_CHRONO("unwrap",
@@ -664,7 +693,7 @@ Atrip::Output Atrip::run(Atrip::Input<F> const& in) {
                                       (DataFieldType<F>*)Tai,
 #else
       singlesContribution<F>(No, Nv, abc[0], abc[1], abc[2],
-                             Tai.data(),
+                             Tai,
 #endif
                              (DataFieldType<F>*)abhh.unwrapSlice(Slice<F>::AB,
                                                                  abc),
@@ -678,30 +707,73 @@ Atrip::Output Atrip::run(Atrip::Input<F> const& in) {
 
 
     // COMPUTE ENERGY %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% {{{1
+#if defined(ATRIP_ONLY_DGEMM)
+    if (false)
+#endif /* defined(ATRIP_ONLY_DGEMM) */
     if (!isFakeTuple(i)) {
-      double tupleEnergy(0.);
+#if defined(HAVE_CUDA)
+      double *tupleEnergy;
+      cuMemAlloc((DataPtr<double>*)&tupleEnergy, sizeof(double));
+#else
+      double _tupleEnergy(0.);
+      double *tupleEnergy = &_tupleEnergy;
+#endif /* defined(HAVE_CUDA) */
 
       int distinct(0);
       if (abc[0] == abc[1]) distinct++;
       if (abc[1] == abc[2]) distinct--;
-      const F epsabc(_epsa[abc[0]] + _epsa[abc[1]] + _epsa[abc[2]]);
+      const double
+        epsabc = std::real(_epsa[abc[0]] + _epsa[abc[1]] + _epsa[abc[2]]);
+
+      DataFieldType<F> _epsabc{epsabc};
 
-      // LOG(0, "AtripCUDA") <<  "doing energy " << i << "distinct " << distinct << "\n";
       WITH_CHRONO("energy",
-/*
+                  if ( distinct == 0) {
-    TODO: think about how to do this on the GPU in the best way possible
+                    ACC_FUNCALL(getEnergyDistinct<DataFieldType<F>>,
-        if ( distinct == 0)
+                                1, 1, // for cuda
-          tupleEnergy = getEnergyDistinct<F>(epsabc, No, (F*)epsi, (F*)Tijk, (F*)Zijk);
+                                _epsabc,
-        else
+                                No,
-          tupleEnergy = getEnergySame<F>(epsabc, No, (F*)epsi, (F*)Tijk, (F*)Zijk);
+#if defined(HAVE_CUDA)
-*/
+                                (DataFieldType<F>*)epsi,
-      )
+                                (DataFieldType<F>*)Tijk,
+                                (DataFieldType<F>*)Zijk,
+#else
+                                epsi,
+                                Tijk,
+                                Zijk,
+#endif
+                                tupleEnergy);
+                  } else {
+                    ACC_FUNCALL(getEnergySame<DataFieldType<F>>,
+                                1, 1, // for cuda
+                                _epsabc,
+                                No,
+#if defined(HAVE_CUDA)
+                                (DataFieldType<F>*)epsi,
+                                (DataFieldType<F>*)Tijk,
+                                (DataFieldType<F>*)Zijk,
+#else
+                                epsi,
+                                Tijk,
+                                Zijk,
+#endif
+                                tupleEnergy);
+                  })
+
+#if defined(HAVE_CUDA)
+        double host_tuple_energy;
+        cuMemcpyDtoH((void*)&host_tuple_energy,
+                     (DataPtr<double>)tupleEnergy,
+                     sizeof(double));
+#else
+        double host_tuple_energy = *tupleEnergy;
+#endif /* defined(HAVE_CUDA) */
 
 #if defined(HAVE_OCD) || defined(ATRIP_PRINT_TUPLES)
-      tupleEnergies[abc] = tupleEnergy;
+      tupleEnergies[abc] = host_tuple_energy;
 #endif
 
-      energy += tupleEnergy;
+      energy += host_tuple_energy;
 
     }
 
@@ -767,6 +839,8 @@ Atrip::Output Atrip::run(Atrip::Input<F> const& in) {
     Atrip::chrono["iterations"].stop();
     // ITERATION END %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%{{{1
 
+    if (in.maxIterations != 0 && i >= in.maxIterations) break;
+
   }
     // END OF MAIN LOOP
 

src/atrip/DatabaseCommunicator.cxx

@@ -4,8 +4,10 @@
 
 namespace atrip {
 
-  /*   This function is really too slow, below are more performant
+#if defined(ATRIP_NAIVE_SLOW)
-   functions to get tuples.
+  /*
+   * This function is really too slow, below are more performant
+   * functions to get tuples.
    */
   static
   ABCTuples get_nth_naive_tuples(size_t Nv, size_t np, int64_t i) {
@@ -52,33 +54,26 @@ namespace atrip {
     return result;
 
   }
-
+#endif
-  static
-  inline
-  size_t a_block_atrip(size_t a, size_t nv) {
-    return (nv - 1) * (nv - (a - 1))
-         - ((nv - 1) * nv) / 2
-         + ((a - 1) * (a - 2)) / 2
-         - 1;
-  }
 
   static
   inline
   size_t a_block_sum_atrip(int64_t T, int64_t nv) {
-    int64_t nv1 = nv - 1, tplus1 = T + 1;
+    const int64_t nv_min_1 = nv - 1, t_plus_1 = T + 1;
-    return tplus1 * nv1 * nv
+    return t_plus_1 * nv_min_1 * nv
-         + nv1 * tplus1
+         + nv_min_1 * t_plus_1
-         - (nv1 * (T * (T + 1)) / 2)
+         - (nv_min_1 * (T * t_plus_1) / 2)
-         - (tplus1 * (nv1 * nv) / 2)
+         - (t_plus_1 * (nv_min_1 * nv) / 2)
-         + (((T * (T + 1) * (1 + 2 * T)) / 6) - 3 * ((T * (T + 1)) / 2)) / 2
+        // do not simplify this expression, only the addition of both parts
+        // is a pair integer, prepare to endure the consequences of
+        // simplifying otherwise
+         + (((T * t_plus_1 * (1 + 2 * T)) / 6) - 3 * ((T * t_plus_1) / 2)) / 2
          ;
-         // + tplus1;
   }
 
   static
   inline
   int64_t b_block_sum_atrip (int64_t a, int64_t T, int64_t nv) {
-
     return nv * ((T - a) + 1)
          - (T * (T + 1) - a * (a - 1)) / 2
          - 1;
@@ -94,9 +89,6 @@ namespace atrip {
       a_sums.resize(nv);
       for (size_t _i = 0; _i < nv; _i++) {
         a_sums[_i] = a_block_sum_atrip(_i, nv);
-        /*
-        std::cout << Atrip::rank << ": " << _i << " " << a_sums[_i] << std::endl;
-        */
       }
     }
 
@@ -114,10 +106,6 @@ namespace atrip {
     std::vector<int64_t> b_sums(nv - a);
     for (size_t t = a, i=0; t < nv; t++) {
       b_sums[i++] = b_block_sum_atrip(a, t, nv);
-      /*
-      std::cout << Atrip::rank << ": b-sum " << i-1 << " "
-                << ":a " << a << " :t " << t  << " = " << b_sums[i-1] << std::endl;
-      */
     }
     int64_t b = a - 1, block_b = block_a;
     for (const auto& sum: b_sums) {
@@ -141,6 +129,11 @@ namespace atrip {
   inline
   ABCTuples nth_atrip_distributed(int64_t it, size_t nv, size_t np) {
 
+    // If we are getting the previous tuples in the first iteration,
+    // then just return an impossible tuple, different from the FAKE_TUPLE,
+    // because if FAKE_TUPLE is defined as {0,0,0} slices thereof
+    // are actually attainable.
+    //
     if (it < 0) {
       ABCTuples result(np, {nv, nv, nv});
       return result;
@@ -160,9 +153,6 @@ namespace atrip {
     for (size_t rank = 0; rank < np; rank++) {
       const size_t
         global_iteration = tuples_per_rank * rank + it;
-      /*
-      std::cout << Atrip::rank << ":" << "global_bit " <<  global_iteration << "\n";
-      */
       result[rank] = nth_atrip(global_iteration, nv);
     }
 
@@ -248,38 +238,25 @@ namespace atrip {
     using Database = typename Slice<F>::Database;
     Database db;
 
-#ifdef NAIVE_SLOW
+#ifdef ATRIP_NAIVE_SLOW
     WITH_CHRONO("db:comm:naive:tuples",
                 const auto tuples = get_nth_naive_tuples(nv,
                                                          np,
                                                          iteration);
                 const auto prev_tuples = get_nth_naive_tuples(nv,
                                                               np,
-                                                              (int64_t)iteration - 1);
+                                                              iteration - 1);
                 )
 #else
     WITH_CHRONO("db:comm:naive:tuples",
-                const auto tuples = nth_atrip_distributed((int64_t)iteration,
+                const auto tuples = nth_atrip_distributed(iteration,
                                                           nv,
                                                           np);
-                const auto prev_tuples = nth_atrip_distributed((int64_t)iteration - 1,
+                const auto prev_tuples = nth_atrip_distributed(iteration - 1,
                                                                nv,
                                                                np);
                 )
 
-      if (false)
-      for (size_t rank = 0; rank < np; rank++) {
-        std::cout << Atrip::rank << ":"
-                  << " :tuples< " << rank << ">" << iteration
-                  << " :abc " << tuples[rank][0]
-                  << ", " << tuples[rank][1]
-                  << ", " << tuples[rank][2] << "\n";
-        std::cout << Atrip::rank << ":"
-                  << " :prev-tuples< " << rank << ">" << iteration
-                  << " :abc-prev " << prev_tuples[rank][0]
-                  << ", " << prev_tuples[rank][1]
-                  << ", " << prev_tuples[rank][2] << "\n";
-      }
 #endif
 
     for (size_t rank = 0; rank < np; rank++) {

src/atrip/Equations.cxx

@@ -16,96 +16,13 @@
 #include<atrip/Equations.hpp>
 
 #include<atrip/CUDA.hpp>
+#include<atrip/Operations.hpp>
 
 namespace atrip {
 // Prolog:2 ends here
 
 
 
-#ifdef HAVE_CUDA
-namespace cuda {
-
-  // cuda kernels
-
-  template <typename F>
-  __global__
-  void zeroing(F* a, size_t n) {
-    F zero = {0};
-    for (size_t i = 0; i < n; i++) {
-      a[i] = zero;
-    }
-  }
-
-  ////
-  template <typename F>
-  __device__
-  F maybeConjugateScalar(const F a);
-
-  template <>
-  __device__
-  double maybeConjugateScalar(const double a) { return a; }
-
-  template <>
-  __device__
-  cuDoubleComplex
-  maybeConjugateScalar(const cuDoubleComplex a) {
-    return {a.x, -a.y};
-  }
-
-  template <typename F>
-  __global__
-  void maybeConjugate(F* to, F* from, size_t n) {
-    for (size_t i = 0; i < n; ++i) {
-      to[i] = maybeConjugateScalar<F>(from[i]);
-    }
-  }
-
-
-  template <typename F>
-  __global__
-  void reorder(F* to, F* from, size_t size, size_t I, size_t J, size_t K) {
-    size_t idx = 0;
-    const size_t IDX = I + J*size + K*size*size;
-    for (size_t k = 0; k < size; k++)
-    for (size_t j = 0; j < size; j++)
-    for (size_t i = 0; i < size; i++, idx++)
-      to[idx] += from[IDX];
-  }
-
-  // I mean, really CUDA... really!?
-  template <typename F>
-  __device__
-  F multiply(const F &a, const F &b);
-  template <>
-  __device__
-  double multiply(const double &a, const double &b) { return a * b; }
-
-  template <>
-  __device__
-  cuDoubleComplex multiply(const cuDoubleComplex &a, const cuDoubleComplex &b) {
-    return
-      {a.x * b.x - a.y * b.y,
-       a.x * b.y + a.y * b.x};
-  }
-
-  template <typename F>
-  __device__
-  void sum_in_place(F* to, const F* from);
-
-  template <>
-  __device__
-  void sum_in_place(double* to, const double *from) { *to += *from; }
-
-  template <>
-  __device__
-  void sum_in_place(cuDoubleComplex* to, const cuDoubleComplex* from) {
-    to->x += from->x;
-    to->y += from->y;
-  }
-
-};
-#endif
-
 #if defined(HAVE_CUDA)
 #define FOR_K()                                             \
   for (size_t kmin = blockIdx.x * blockDim.x + threadIdx.x, \
@@ -133,7 +50,7 @@ namespace cuda {
     _REORDER_BODY_(__VA_ARGS__)                 \
       }
 #if defined(HAVE_CUDA)
-#define GO(__TO, __FROM) cuda::sum_in_place<F>(&__TO, &__FROM);
+#define GO(__TO, __FROM) acc::sum_in_place<F>(&__TO, &__FROM);
 #else
 #define GO(__TO, __FROM) __TO += __FROM;
 #endif
@@ -156,7 +73,6 @@ namespace cuda {
    * in order to have an argument in the signature of
    * the function  that helps the compiler know which
    * instantiation it should take.
-   * 
    */
   template <typename F, reordering_t R>
   struct reorder_proxy {};
@@ -180,162 +96,205 @@ namespace cuda {
 #undef _IJK_
 #undef GO
 
+#if defined(HAVE_CUDA)
+#  define MIN(a, b) min((a), (b))
+#else
+#  define MIN(a, b) std::min((a), (b))
+#endif
+
 
 // [[file:~/cuda/atrip/atrip.org::*Energy][Energy:2]]
 template <typename F>
-double getEnergyDistinct
+__MAYBE_GLOBAL__
+void getEnergyDistinct
   ( F const epsabc
   , size_t const No
   , F* const epsi
   , F* const Tijk
   , F* const Zijk
+  , double* energy
   ) {
   constexpr size_t blockSize=16;
-  F energy(0.);
+  F _energy = {0.};
   for (size_t kk=0; kk<No; kk+=blockSize){
-    const size_t kend( std::min(No, kk+blockSize) );
+    const size_t kend( MIN(No, kk+blockSize) );
     for (size_t jj(kk); jj<No; jj+=blockSize){
-      const size_t jend( std::min( No, jj+blockSize) );
+      const size_t jend( MIN( No, jj+blockSize) );
       for (size_t ii(jj); ii<No; ii+=blockSize){
-        const size_t iend( std::min( No, ii+blockSize) );
+        const size_t iend( MIN( No, ii+blockSize) );
         for (size_t k(kk); k < kend; k++){
           const F ek(epsi[k]);
           const size_t jstart = jj > k ? jj : k;
           for (size_t j(jstart); j < jend; j++){
             F const ej(epsi[j]);
-            F const facjk = j == k ? F(0.5) : F(1.0);
+            F const facjk = j == k ? F{0.5} : F{1.0};
             size_t istart = ii > j ? ii : j;
             for (size_t i(istart); i < iend; i++){
               const F
                   ei(epsi[i])
-                , facij = i == j ? F(0.5) : F(1.0)
+                , facij = i == j ? F{0.5} : F{1.0}
-                , denominator(epsabc - ei - ej - ek)
+                , eijk(acc::add(acc::add(ei, ej), ek))
+                , denominator(acc::sub(epsabc, eijk))
                 , U(Zijk[i + No*j + No*No*k])
                 , V(Zijk[i + No*k + No*No*j])
                 , W(Zijk[j + No*i + No*No*k])
                 , X(Zijk[j + No*k + No*No*i])
                 , Y(Zijk[k + No*i + No*No*j])
                 , Z(Zijk[k + No*j + No*No*i])
-                , A(maybeConjugate<F>(Tijk[i + No*j + No*No*k]))
+                , A(acc::maybeConjugateScalar(Tijk[i + No*j + No*No*k]))
-                , B(maybeConjugate<F>(Tijk[i + No*k + No*No*j]))
+                , B(acc::maybeConjugateScalar(Tijk[i + No*k + No*No*j]))
-                , C(maybeConjugate<F>(Tijk[j + No*i + No*No*k]))
+                , C(acc::maybeConjugateScalar(Tijk[j + No*i + No*No*k]))
-                , D(maybeConjugate<F>(Tijk[j + No*k + No*No*i]))
+                , D(acc::maybeConjugateScalar(Tijk[j + No*k + No*No*i]))
-                , E(maybeConjugate<F>(Tijk[k + No*i + No*No*j]))
+                , E(acc::maybeConjugateScalar(Tijk[k + No*i + No*No*j]))
-                , _F(maybeConjugate<F>(Tijk[k + No*j + No*No*i]))
+                , _F(acc::maybeConjugateScalar(Tijk[k + No*j + No*No*i]))
-                , value
+                , AU = acc::prod(A, U)
-                  = 3.0 * ( A * U
+                , BV = acc::prod(B, V)
-                            + B * V
+                , CW = acc::prod(C, W)
-                            + C * W
+                , DX = acc::prod(D, X)
-                            + D * X
+                , EY = acc::prod(E, Y)
-                            + E * Y
+                , FZ = acc::prod(_F, Z)
-                            + _F * Z )
+                , UXY = acc::add(U, acc::add(X, Y))
-                 + ( ( U + X + Y )
+                , VWZ = acc::add(V, acc::add(W, Z))
-                   - 2.0 * ( V + W + Z )
+                , ADE = acc::add(A, acc::add(D, E))
-                   ) * ( A + D + E )
+                , BCF = acc::add(B, acc::add(C, _F))
-                 + ( ( V + W + Z )
+                // I just might as well write this in CL
-                   - 2.0 * ( U + X + Y )
+                , _first =  acc::add(AU,
-                   ) * ( B + C + _F )
+                                     acc::add(BV,
+                                              acc::add(CW,
+                                                       acc::add(DX,
+                                                                acc::add(EY, FZ)))))
+                , _second = acc::prod(acc::sub(UXY,
+                                               acc::prod(F{-2.0}, VWZ)),
+                                      ADE)
+                , _third = acc::prod(acc::sub(VWZ,
+                                              acc::prod(F{-2.0}, UXY)),
+                                     BCF)
+                , value = acc::add(acc::prod(F{3.0}, _first),
+                                   acc::add(_second,
+                                            _third))
+                , _loop_energy = acc::prod(acc::prod(F{2.0}, value),
+                                           acc::div(acc::prod(facjk, facij),
+                                                    denominator))
                 ;
-              energy += 2.0 * value / denominator * facjk * facij;
+              acc::sum_in_place(&_energy, &_loop_energy);
             } // i
           } // j
         } // k
       } // ii
     } // jj
   } // kk
-  return std::real(energy);
+  const double real_part = acc::real(_energy);
+  acc::sum_in_place(energy, &real_part);
 }
 
 
 template <typename F>
-double getEnergySame
+__MAYBE_GLOBAL__
+void getEnergySame
   ( F const epsabc
   , size_t const No
   , F* const epsi
   , F* const Tijk
   , F* const Zijk
+  , double* energy
   ) {
   constexpr size_t blockSize = 16;
-  F energy = F(0.);
+  F _energy = F{0.};
   for (size_t kk=0; kk<No; kk+=blockSize){
-    const size_t kend( std::min( kk+blockSize, No) );
+    const size_t kend( MIN( kk+blockSize, No) );
     for (size_t jj(kk); jj<No; jj+=blockSize){
-      const size_t jend( std::min( jj+blockSize, No) );
+      const size_t jend( MIN( jj+blockSize, No) );
       for (size_t ii(jj); ii<No; ii+=blockSize){
-        const size_t iend( std::min( ii+blockSize, No) );
+        const size_t iend( MIN( ii+blockSize, No) );
         for (size_t k(kk); k < kend; k++){
           const F ek(epsi[k]);
           const size_t jstart = jj > k ? jj : k;
           for(size_t j(jstart); j < jend; j++){
-            const F facjk( j == k ? F(0.5) : F(1.0));
+            const F facjk( j == k ? F{0.5} : F{1.0});
             const F ej(epsi[j]);
             const size_t istart = ii > j ? ii : j;
             for(size_t i(istart); i < iend; i++){
               const F
                 ei(epsi[i])
-              , facij ( i==j ? F(0.5) : F(1.0))
+              , facij ( i==j ? F{0.5} : F{1.0})
-              , denominator(epsabc - ei - ej - ek)
+              , eijk(acc::add(acc::add(ei, ej), ek))
+              , denominator(acc::sub(epsabc, eijk))
               , U(Zijk[i + No*j + No*No*k])
               , V(Zijk[j + No*k + No*No*i])
               , W(Zijk[k + No*i + No*No*j])
-              , A(maybeConjugate<F>(Tijk[i + No*j + No*No*k]))
+              , A(acc::maybeConjugateScalar(Tijk[i + No*j + No*No*k]))
-              , B(maybeConjugate<F>(Tijk[j + No*k + No*No*i]))
+              , B(acc::maybeConjugateScalar(Tijk[j + No*k + No*No*i]))
-              , C(maybeConjugate<F>(Tijk[k + No*i + No*No*j]))
+              , C(acc::maybeConjugateScalar(Tijk[k + No*i + No*No*j]))
-              , value
+              , ABC = acc::add(A, acc::add(B, C))
-                = F(3.0) * ( A * U
+              , UVW = acc::add(U, acc::add(V, W))
-                           + B * V
+              , AU = acc::prod(A, U)
-                           + C * W
+              , BV = acc::prod(B, V)
-                           )
+              , CW = acc::prod(C, W)
-                - ( A + B + C ) * ( U + V + W )
+              , AU_and_BV_and_CW = acc::add(acc::add(AU, BV), CW)
+              , value = acc::sub(acc::prod(F{3.0}, AU_and_BV_and_CW),
+                                 acc::prod(ABC, UVW))
+              , _loop_energy = acc::prod(acc::prod(F{2.0}, value),
+                                         acc::div(acc::prod(facjk, facij),
+                                                  denominator))
               ;
-              energy += F(2.0) * value / denominator * facjk * facij;
+
+              acc::sum_in_place(&_energy, &_loop_energy);
             } // i
           } // j
         } // k
       } // ii
     } // jj
   } // kk
-  return std::real(energy);
+  const double real_part = acc::real(_energy);
+  acc::sum_in_place(energy, &real_part);
 }
 // Energy:2 ends here
 
 // [[file:~/cuda/atrip/atrip.org::*Energy][Energy:3]]
 // instantiate double
 template
-double getEnergyDistinct
+__MAYBE_GLOBAL__
-  ( double const epsabc
+void getEnergyDistinct
+  ( DataFieldType<double> const epsabc
   , size_t const No
-  , double* const epsi
+  , DataFieldType<double>* const epsi
-  , double* const Tijk
+  , DataFieldType<double>* const Tijk
-  , double* const Zijk
+  , DataFieldType<double>* const Zijk
+  , DataFieldType<double>* energy
   );
 
 template
-double getEnergySame
+__MAYBE_GLOBAL__
-  ( double const epsabc
+void getEnergySame
+  ( DataFieldType<double> const epsabc
   , size_t const No
-  , double* const epsi
+  , DataFieldType<double>* const epsi
-  , double* const Tijk
+  , DataFieldType<double>* const Tijk
-  , double* const Zijk
+  , DataFieldType<double>* const Zijk
+  , DataFieldType<double>* energy
   );
 
 // instantiate Complex
 template
-double getEnergyDistinct
+__MAYBE_GLOBAL__
-  ( Complex const epsabc
+void getEnergyDistinct
+  ( DataFieldType<Complex> const epsabc
   , size_t const No
-  , Complex* const epsi
+  , DataFieldType<Complex>* const epsi
-  , Complex* const Tijk
+  , DataFieldType<Complex>* const Tijk
-  , Complex* const Zijk
+  , DataFieldType<Complex>* const Zijk
+  , DataFieldType<double>* energy
   );
 
 template
-double getEnergySame
+__MAYBE_GLOBAL__
-  ( Complex const epsabc
+void getEnergySame
+  ( DataFieldType<Complex> const epsabc
   , size_t const No
-  , Complex* const epsi
+  , DataFieldType<Complex>* const epsi
-  , Complex* const Tijk
+  , DataFieldType<Complex>* const Tijk
-  , Complex* const Zijk
+  , DataFieldType<Complex>* const Zijk
+  , DataFieldType<double>* energy
   );
 // Energy:3 ends here
 
@@ -361,18 +320,26 @@ double getEnergySame
       const size_t ijk = i + j*No + k*NoNo;
 
 #ifdef HAVE_CUDA
-#  define GO(__TPH, __VABIJ)                                          \
+
-    {                                                                 \
+#define GO(__TPH, __VABIJ)                              \
-      const DataFieldType<F> product                                  \
+  do {                                                  \
-            = cuda::multiply<DataFieldType<F>>((__TPH), (__VABIJ));   \
+    const DataFieldType<F>                              \
-      cuda::sum_in_place<DataFieldType<F>>(&Zijk[ijk], &product);     \
+      product = acc::prod<DataFieldType<F>>((__TPH),    \
-    }
+                                            (__VABIJ)); \
+    acc::sum_in_place<DataFieldType<F>>(&Zijk[ijk],     \
+                                        &product);      \
+  } while (0)
+
 #else
-#  define GO(__TPH, __VABIJ) Zijk[ijk] += (__TPH) * (__VABIJ);
+
+#define GO(__TPH, __VABIJ) Zijk[ijk] += (__TPH) * (__VABIJ)
+
 #endif
-      GO(Tph[ a + i * Nv ], VBCij[ j + k * No ])
+
-      GO(Tph[ b + j * Nv ], VACij[ i + k * No ])
+      GO(Tph[ a + i * Nv ], VBCij[ j + k * No ]);
-      GO(Tph[ c + k * Nv ], VABij[ i + j * No ])
+      GO(Tph[ b + j * Nv ], VACij[ i + k * No ]);
+      GO(Tph[ c + k * Nv ], VABij[ i + j * No ]);
+
 #undef GO
     } // for loop j
   }
@@ -434,8 +401,12 @@ double getEnergySame
     // -- TIJK
     // , DataPtr<F> Tijk_
     , DataFieldType<F>* Tijk_
-    ) {
+#if defined(HAVE_CUDA)
-
+     // -- tmp buffers
+    , DataFieldType<F>* _t_buffer
+    , DataFieldType<F>* _vhhh 
+#endif
+     ) {
     const size_t a = abc[0], b = abc[1], c = abc[2]
               , NoNo = No*No
               ;
@@ -444,14 +415,14 @@ double getEnergySame
 
 #if defined(ATRIP_USE_DGEMM)
 #if defined(HAVE_CUDA)
-#define REORDER(__II, __JJ, __KK)                           \
+#define REORDER(__II, __JJ, __KK)               \
-  reorder<<<bs, ths>>>(reorder_proxy<                       \
+  reorder<<<bs, ths>>>(reorder_proxy<           \
-                       DataFieldType<F>,                    \
+                       DataFieldType<F>,        \
-                       __II ## __JJ ## __KK                 \
+                       __II ## __JJ ## __KK     \
-                       >{},                                 \
+                       >{},                     \
-                       No,                                  \
+                       No,                      \
-                       Tijk,                                \
+                       Tijk,                    \
-                       _t_buffer);
+                       _t_buffer)
 #define DGEMM_PARTICLES(__A, __B)               \
   atrip::xgemm<F>("T",                          \
                   "N",                          \
@@ -481,11 +452,18 @@ double getEnergySame
                   _t_buffer,                    \
                   (int const*)&NoNo             \
                   )
-#define MAYBE_CONJ(_conj, _buffer)                                      \
+#define MAYBE_CONJ(_conj, _buffer)                                \
-  cuda::maybeConjugate<<<                                               \
+  do {                                                            \
-    Atrip::kernelDimensions.ooo.blocks,                                 \
+    acc::maybeConjugate<<<                                        \
-    Atrip::kernelDimensions.ooo.threads                                 \
+                                                                  \
-    >>>((DataFieldType<F>*)_conj, (DataFieldType<F>*)_buffer, NoNoNo);
+                            Atrip::kernelDimensions.ooo.blocks,   \
+                                                                  \
+                              Atrip::kernelDimensions.ooo.threads \
+                                                                  \
+                        >>>((DataFieldType<F>*)_conj,             \
+                            (DataFieldType<F>*)_buffer,           \
+                            NoNoNo);                              \
+  } while (0)
 
 
 // END CUDA ////////////////////////////////////////////////////////////////////
@@ -500,7 +478,9 @@ double getEnergySame
 #define REORDER(__II, __JJ, __KK)               \
   reorder(reorder_proxy<DataFieldType<F>,       \
           __II ## __JJ ## __KK >{},             \
-          No, Tijk, _t_buffer);
+          No,                                   \
+          Tijk,                                 \
+          _t_buffer)
 #define DGEMM_PARTICLES(__A, __B)               \
   atrip::xgemm<F>("T",                          \
                   "N",                          \
@@ -531,29 +511,37 @@ double getEnergySame
                   _t_buffer,                    \
                   (int const*)&NoNo             \
                   )
-#define MAYBE_CONJ(_conj, _buffer)                \
+#define MAYBE_CONJ(_conj, _buffer)              \
-  for (size_t __i = 0; __i < NoNoNo; ++__i)       \
+  do {                                          \
-    _conj[__i] = maybeConjugate<F>(_buffer[__i]);
+    for (size_t __i = 0; __i < NoNoNo; ++__i) { \
+      _conj[__i]                                \
+        = maybeConjugate<F>(_buffer[__i]);      \
+    }                                           \
+  } while (0)
 #endif
 
     F one{1.0}, m_one{-1.0}, zero{0.0};
     const size_t NoNoNo = No*NoNo;
 #ifdef HAVE_CUDA
-    DataFieldType<F>* _t_buffer;
+//    DataFieldType<F>* _t_buffer;
-    DataFieldType<F>* _vhhh;
+//    DataFieldType<F>* _vhhh;
-    WITH_CHRONO("double:cuda:alloc",
+//    WITH_CHRONO("double:cuda:alloc",
-    _CHECK_CUDA_SUCCESS("Allocating _t_buffer",
+//    _CHECK_CUDA_SUCCESS("Allocating _t_buffer",
-                        cuMemAlloc((CUdeviceptr*)&_t_buffer,
+//                        cuMemAlloc((CUdeviceptr*)&_t_buffer,
-                                   NoNoNo * sizeof(DataFieldType<F>)));
+//                                   NoNoNo * sizeof(DataFieldType<F>)));
-    _CHECK_CUDA_SUCCESS("Allocating _vhhh",
+//    _CHECK_CUDA_SUCCESS("Allocating _vhhh",
-                        cuMemAlloc((CUdeviceptr*)&_vhhh,
+//                        cuMemAlloc((CUdeviceptr*)&_vhhh,
-                                   NoNoNo * sizeof(DataFieldType<F>)));
+//                                   NoNoNo * sizeof(DataFieldType<F>)));
-                )
+//                )
+#if !defined(ATRIP_ONLY_DGEMM)
+    // we still have to zero this
     const size_t
       bs = Atrip::kernelDimensions.ooo.blocks,
       ths = Atrip::kernelDimensions.ooo.threads;
-    cuda::zeroing<<<bs, ths>>>((DataFieldType<F>*)_t_buffer, NoNoNo);
+    acc::zeroing<<<bs, ths>>>((DataFieldType<F>*)_t_buffer, NoNoNo);
-    cuda::zeroing<<<bs, ths>>>((DataFieldType<F>*)_vhhh, NoNoNo);
+    acc::zeroing<<<bs, ths>>>((DataFieldType<F>*)_vhhh, NoNoNo);
+#endif
+
 #else
     DataFieldType<F>* _t_buffer = (DataFieldType<F>*)malloc(NoNoNo * sizeof(F));
     DataFieldType<F>* _vhhh = (DataFieldType<F>*)malloc(NoNoNo * sizeof(F));
@@ -565,55 +553,65 @@ double getEnergySame
 #endif
 
     // Set Tijk to zero
-#ifdef HAVE_CUDA
+#if defined(HAVE_CUDA) && !defined(ATRIP_ONLY_DGEMM)
     WITH_CHRONO("double:reorder",
-                cuda::zeroing<<<bs, ths>>>((DataFieldType<F>*)Tijk,
+                acc::zeroing<<<bs, ths>>>((DataFieldType<F>*)Tijk,
                                            NoNoNo);
                 )
-#else
+#endif
+
+#if !defined(HAVE_CUDA)
     WITH_CHRONO("double:reorder",
       for (size_t k = 0; k < NoNoNo; k++) {
         Tijk[k] = DataFieldType<F>{0.0};
        })
-#endif
+#endif /* !defined(HAVE_CUDA) */
+
+
+#if defined(ATRIP_ONLY_DGEMM)
+#undef MAYBE_CONJ
+#undef REORDER
+#define MAYBE_CONJ(a, b) do {} while(0)
+#define REORDER(i, j, k) do {} while(0)
+#endif /* defined(ATRIP_ONLY_DGEMM) */
 
     // HOLES
     WITH_CHRONO("doubles:holes",
       {
         // VhhhC[i + k*No + L*NoNo] * TABhh[L + j*No]; H1
-        MAYBE_CONJ(_vhhh, VhhhC)
+        MAYBE_CONJ(_vhhh, VhhhC);
         WITH_CHRONO("doubles:holes:1",
                     DGEMM_HOLES(_vhhh, TABhh, "N");
-                    REORDER(I, K, J)
+                    REORDER(I, K, J);
         )
         // VhhhC[j + k*No + L*NoNo] * TABhh[i + L*No]; H0
         WITH_CHRONO("doubles:holes:2",
                     DGEMM_HOLES(_vhhh, TABhh, "T");
-                    REORDER(J, K, I)
+                    REORDER(J, K, I);
         )
 
         // VhhhB[i + j*No + L*NoNo] * TAChh[L + k*No]; H5
-        MAYBE_CONJ(_vhhh, VhhhB)
+          MAYBE_CONJ(_vhhh, VhhhB);
         WITH_CHRONO("doubles:holes:3",
                     DGEMM_HOLES(_vhhh, TAChh, "N");
-                    REORDER(I, J, K)
+                    REORDER(I, J, K);
         )
         // VhhhB[k + j*No + L*NoNo] * TAChh[i + L*No]; H3
         WITH_CHRONO("doubles:holes:4",
                     DGEMM_HOLES(_vhhh, TAChh, "T");
-                    REORDER(K, J, I)
+                    REORDER(K, J, I);
         )
 
         // VhhhA[j + i*No + L*NoNo] * TBChh[L + k*No]; H1
-        MAYBE_CONJ(_vhhh, VhhhA)
+          MAYBE_CONJ(_vhhh, VhhhA);
         WITH_CHRONO("doubles:holes:5",
                     DGEMM_HOLES(_vhhh, TBChh, "N");
-                    REORDER(J, I, K)
+                    REORDER(J, I, K);
         )
         // VhhhA[k + i*No + L*NoNo] * TBChh[j + L*No]; H4
         WITH_CHRONO("doubles:holes:6",
                     DGEMM_HOLES(_vhhh, TBChh, "T");
-                    REORDER(K, I, J)
+                    REORDER(K, I, J);
         )
       }
     )
@@ -625,32 +623,32 @@ double getEnergySame
         // TAphh[E + i*Nv + j*NoNv] * VBCph[E + k*Nv]; P0
         WITH_CHRONO("doubles:particles:1",
                     DGEMM_PARTICLES(TAphh, VBCph);
-                    REORDER(I, J, K)
+                    REORDER(I, J, K);
         )
         // TAphh[E + i*Nv + k*NoNv] * VCBph[E + j*Nv]; P3
         WITH_CHRONO("doubles:particles:2",
                     DGEMM_PARTICLES(TAphh, VCBph);
-                    REORDER(I, K, J)
+                    REORDER(I, K, J);
         )
         // TCphh[E + k*Nv + i*NoNv] * VABph[E + j*Nv]; P5
         WITH_CHRONO("doubles:particles:3",
                     DGEMM_PARTICLES(TCphh, VABph);
-                    REORDER(K, I, J)
+                    REORDER(K, I, J);
         )
         // TCphh[E + k*Nv + j*NoNv] * VBAph[E + i*Nv]; P2
         WITH_CHRONO("doubles:particles:4",
                     DGEMM_PARTICLES(TCphh, VBAph);
-                    REORDER(K, J, I)
+                    REORDER(K, J, I);
         )
         // TBphh[E + j*Nv + i*NoNv] * VACph[E + k*Nv]; P1
         WITH_CHRONO("doubles:particles:5",
                     DGEMM_PARTICLES(TBphh, VACph);
-                    REORDER(J, I, K)
+                    REORDER(J, I, K);
         )
         // TBphh[E + j*Nv + k*NoNv] * VCAph[E + i*Nv]; P4
         WITH_CHRONO("doubles:particles:6",
                     DGEMM_PARTICLES(TBphh, VCAph);
-                    REORDER(J, K, I)
+                    REORDER(J, K, I);
         )
       }
     )
@@ -659,16 +657,16 @@ double getEnergySame
 #ifdef HAVE_CUDA
     // we need to synchronize here since we need
     // the Tijk for next process in the pipeline
-    _CHECK_CUDA_SUCCESS("Synchronizing",
+    //_CHECK_CUDA_SUCCESS("Synchronizing",
-                        cuCtxSynchronize());
+    //                    cuCtxSynchronize());
-    _CHECK_CUDA_SUCCESS("Freeing _vhhh",
+    //_CHECK_CUDA_SUCCESS("Freeing _vhhh",
-                        cuMemFree((CUdeviceptr)_vhhh));
+    //                    cuMemFree((CUdeviceptr)_vhhh));
-    _CHECK_CUDA_SUCCESS("Freeing _t_buffer",
+    //_CHECK_CUDA_SUCCESS("Freeing _t_buffer",
-                        cuMemFree((CUdeviceptr)_t_buffer));
+    //                    cuMemFree((CUdeviceptr)_t_buffer));
 #else
     free(_vhhh);
     free(_t_buffer);
-#endif
+#endif  /* defined(HAVE_CUDA) */
   }
 
   #undef REORDER
@@ -719,7 +717,7 @@ double getEnergySame
       }
 
     }
-#endif
+#endif /* defined(ATRIP_USE_DGEMM) */
   }
 
 
@@ -751,6 +749,12 @@ double getEnergySame
     , DataPtr<double> const TBChh
     // -- TIJK
     , DataFieldType<double>* Tijk
+#if defined(HAVE_CUDA)
+     // -- tmp buffers
+    , DataFieldType<double>* _t_buffer
+    , DataFieldType<double>* _vhhh 
+#endif
+
     );
 
   template
@@ -779,6 +783,12 @@ double getEnergySame
     , DataPtr<Complex> const TBChh
     // -- TIJK
     , DataFieldType<Complex>* Tijk
+#if defined(HAVE_CUDA)
+     // -- tmp buffers
+    , DataFieldType<Complex>* _t_buffer
+    , DataFieldType<Complex>* _vhhh 
+#endif
+
     );
 // Doubles contribution:2 ends here
 

tools/configure-benches.sh

@@ -0,0 +1,183 @@
+#!/usr/bin/env bash
+# Copyright (C) 2022 by Alejandro Gallo <aamsgallo@gmail.com>
+
+set -eu
+
+flags=("${@}")
+PROJECTS=()
+
+############################################################
+#
+## Check root directory
+#
+root_project=$(git rev-parse --show-toplevel)
+configure=$root_project/configure
+if [[ $(basename $PWD) == $(basename $root_project) ]]; then
+    cat <<EOF
+
+ You are trying to build in the root directory, create a build folder
+ and then configure.
+
+                             mkdir build
+                             cd build
+                             $(readlink -f $0)
+
+EOF
+    exit 1
+fi
+
+[[ -f $configure ]] || {
+    cat <<EOF
+  No configure script at $configure create it with bootstrap.sh or
+
+    autoreconf -vif
+
+EOF
+    exit 1
+}
+
+############################################################
+#
+## Create configuration function
+#
+
+create_config () {
+    file=$1
+    name=$2
+    PROJECTS=(${PROJECTS[@]} "$name")
+    mkdir -p $name
+    cd $name
+    echo "> creating: $name"
+    cat <<SH > configure
+#!/usr/bin/env bash
+# creator: $0
+# date: $(date)
+
+$root_project/configure $(cat $file | paste -s) \\
+$(for word in "${flags[@]}"; do
+    printf "  \"%s\"" "$word";
+  done)
+
+
+exit 0
+SH
+    chmod +x configure
+    cd - > /dev/null
+}
+
+############################################################
+# begin doc
+#
+# - default ::
+#   This configuration uses a CPU code with dgemm
+#   and without computing slices.
+#
+# end doc
+
+tmp=`mktemp`
+cat <<EOF > $tmp
+--disable-slice
+EOF
+
+create_config $tmp default
+rm $tmp
+
+# begin doc
+#
+# - only-dgemm ::
+#   This only runs the computation part that involves dgemms.
+#
+# end doc
+
+tmp=`mktemp`
+cat <<EOF > $tmp
+--disable-slice
+--enable-only-dgemm
+EOF
+
+create_config $tmp only-dgemm
+rm $tmp
+
+# begin doc
+#
+# - cuda-only-dgemm ::
+#   This is the naive CUDA implementation compiling only the dgemm parts
+#   of the compute.
+#
+# end doc
+
+tmp=`mktemp`
+cat <<EOF > $tmp
+--enable-cuda
+--enable-only-dgemm
+--disable-slice
+EOF
+
+create_config $tmp cuda-only-dgemm
+rm $tmp
+
+# begin doc
+#
+# - cuda-slices-on-gpu-only-dgemm ::
+#   This configuration tests that slices reside completely on the gpu
+#   and it should use a CUDA aware MPI implementation.
+#   It also only uses the routines that involve dgemm.
+#
+# end doc
+
+tmp=`mktemp`
+cat <<EOF > $tmp
+--enable-cuda
+--enable-sources-in-gpu
+--enable-cuda-aware-mpi
+--enable-only-dgemm
+--disable-slice
+EOF
+
+create_config $tmp cuda-slices-on-gpu-only-dgemm
+rm $tmp
+
+############################################################
+#
+## Create makefile
+#
+
+cat <<MAKE > Makefile
+
+all: configure do
+do: configure
+
+configure: ${PROJECTS[@]/%/\/Makefile}
+
+%/Makefile: %/configure
+	cd \$* && ./configure
+
+do: ${PROJECTS[@]/%/\/src\/libatrip.a}
+
+
+%/src/libatrip.a:
+	cd \$* && \$(MAKE)
+
+
+.PHONY: configure do all
+MAKE
+
+cat <<EOF
+
+Now you can do
+
+  make all
+
+or go into one of the directories
+   ${PROJECTS[@]}
+and do
+  ./configure
+  make
+
+EOF
+
+## Emacs stuff
+# Local Variables:
+# eval: (outline-minor-mode)
+# outline-regexp: "############################################################"
+# End: