simint/test cmake build

source modules in newark,
load module cmake

mkdir build
cd build
cmake ..
CC=gcc CXX=g++ CMAKE_C_COMPILER=gcc CMAKE_CXX_COMPILER=g++ cmake .. -DSIMINT_VECTOR=avx

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:usr/lib64


cd build

std=gnu++11 CMAKE_SOURCE_DIR=/home/umunipala/gamess/gamess-kris-simgms/simgms/simint/example cmake ..

cd ..

-------------------------------------

[umunipala@newark examples]$ make

[ 25%] Linking C executable example1

/usr/local/bin/ld: cannot find -lsimint

collect2: error: ld returned 1 exit status

CMakeFiles/example1.dir/build.make:94: recipe for target 'example1' failed

make[2]: *** [example1] Error 1

CMakeFiles/Makefile2:67: recipe for target 'CMakeFiles/example1.dir/all' failed

make[1]: *** [CMakeFiles/example1.dir/all] Error 2

Makefile:83: recipe for target 'all' failed

make: *** [all] Error 2

[umunipala@newark examples]$ make clean

[umunipala@newark examples]$ make

[ 25%] Building C object CMakeFiles/example1.dir/example1.c.o

[ 50%] Linking C executable example1

/usr/local/bin/ld: cannot find -lsimint

collect2: error: ld returned 1 exit status

CMakeFiles/example1.dir/build.make:94: recipe for target 'example1' failed

make[2]: *** [example1] Error 1

CMakeFiles/Makefile2:67: recipe for target 'CMakeFiles/example1.dir/all' failed

make[1]: *** [CMakeFiles/example1.dir/all] Error 2

Makefile:83: recipe for target 'all' failed

make: *** [all] Error 2

[umunipala@newark examples]$ vi CMakeLists.txt 

cmake_minimum_required(VERSION 3.3)

-----------------------------------------------------------------------------------------------------
copied simgms original version
check for include errors

error: /usr/local/bin/ld: cannot find -lsimint

How do we add the externel lib?

changing cmakelists.txt didn't work

target_compile_options
link_directories(

This seems to be the solution: didn't work

-------------------------------------------------------------------------------------------------
#include simint/ostei/ostei.h is missing in vb and original versio??

simgms Visual Studio Built

globaly define SIMINT_GCC

Vectorization.h

 #define SIMINT_SSE

ostei_config.h

#define SIMINT_OSTEI_MAXAM 0
#define SIMINT_OSTEI_MAXDER 0

shell.h
//#define SIMINT_OSTEI_MAXDER @SIMINT_MAXDER@
#define SIMINT_MAXDER 0

simgms_tei.cpp
#define SIMINT_OSTEI_MAX_WORKMEM 0
simgms_oei.cpp
changed the arrays CC and ALPHA to work with visual studio : previous was ok for gcc only.

added mkl headers to path

simgms_math

MKL_INT *ipiv;
  ipiv = (MKL_INT *)malloc(n * sizeof(MKL_INT));

shell.c
P->x          = (double*)P->ptr + dprim_size*(dcount++);

shell_screen.c
///double integrals[ncart1234] SIMINT_ALIGN_ARRAY_DBL;
double *integrals;
integrals = (double *)aligned_alloc(SIMINT_SIMD_ALIGN_DBL, ncart1234 * sizeof(double));

2 locations