http://www.turbomole-gmbh.com/manuals/version_6_4/Documentation_html/node130.html
In simint ostei_config.h
has Maxam and maxder configuration set to 1 and 0 by me: THis might not make sense. Verify!
1- build simint
2-build oed
3-build simgms
4-create main object file in Debug
5-build with main and create main executable
Newark modules from earlier
module load gcc/5.3.0
module load make
module load python/2.7.11
module load openmpi/gnu/1.10.4-gnu
module load hdf5/1.8.10-intel
module load boost/1.60.0-gnu5
module load mkl/2013.5.192
module load mpich/3.1.2-gnu
module load cuda/8.0
module load cmake
copied simgms to titan:
scp main.cpp uma@titan.ccs.ornl.gov:/ccs/home/uma/fall18/gamess/
copied two versions of simgms from the old directory to /home/udk/proxy
changed the modules to match old modules: also use the same games_env environment.
download simint from http://www.bennyp.org/research/simint/
Simint is a vectorized implementation of Obara saika method for calculating electron repulsion integrals.
Speedup is gotten from vectorizing primitive loop of the OS algorithm.
Additional vectorizations are left to the compiler.
rename the exatracted file to simint
udk@oswald02:~/proxy/simgms$ cd simint
udk@oswald02:~/proxy/simgms/simint$ ls
CHANGELOG cmake CMakeLists.txt examples LICENSE README simint test
/home/udk/proxy/simgms/simint>> CC=gcc CXX=g++ cmake . -DSIMINT_VECTOR=scalar -DCMAKE_PREFIX_PATH=/home/udk/proxy/simint -DCMAKE_INSTALL_LIBDIR=/home/udk/proxy/simgms/simint/lib -DCMAKE_INSTALL_INCLUDEDIR=/home/udk/proxy/simgms/simint/include -DCMAKE_INSTALL_PREFIX=/home/udk/proxy/simgms/simint
" " >> make -j8
>> makde all
"" >> make install DESTDIR=.
This installs everything.
************************************************
udk@oswald02:~/proxy/simgms/simint$ make -j8
[100%] Linking CXX executable test_eri_deriv1
[100%] Linking CXX executable screentest
[100%] Linking CXX executable test_eri
[100%] Built target benchmark_eri
[100%] Built target test_eri_deriv1
[100%] Built target screentest
[100%] Built target test_eri
udk@oswald02:~/proxy/simgms/simint$ make all
[ 99%] Built target simint
[ 99%] Built target test_common
[ 99%] Built target test_eri
[100%] Built target test_eri_deriv1
[100%] Built target benchmark_eri
[100%] Built target screentest
[100%] Built target example_packed
[100%] Built target example1
************************************************
on TITAN
Follow the same instructions.
We downgraded to gcc 5.3 and upgraded to cmake3
Also loaded module intel.
CC=gcc CXX=g++ cmake . -DSIMINT_VECTOR=scalar -DCMAKE_PREFIX_PATH=/ccs/home/uma/fall18/simgms/simgms/simint -DCMAKE_INSTALL_LIBDIR=/ccs/home/uma/fall18/simgms/simgms/simint/lib -DCMAKE_INSTALL_INCLUDEDIR=/ccs/home/uma/fall18/simgms/simgms/simint/include -DCMAKE_INSTALL_PREFIX=/ccs/home/uma/fall18/simgms/simgms/simint
************************************************************************
University of Florida oed library (fortran)
https://github.com/hpcgarage/OptErd/tree/master/oed
map the correct gcc in exl.
Compiling simgms
Had to change paths
in simint_eri.h =>
#ifdef __cplusplus
#include "cpp_restrict.hpp"
THere are 2 files that are .in which has to converted to .h ,
in vectorization/vector_config.h we need to add the vector type as below
/*#define SIMINT_AVX*/
#define SIMINT_SCALAR
In ostei/ostei_config.h
It seems to read duplicate simint files; one from the include and one from the other; Maybe we need to get rid of include dir.
or delete the other directory;
one in the include directory had Maxam and maxder set to 7 and 0 while the other path /simint/simint/ostei looks like just the source. Why is this included then?
INCLUDED HEADERS OF SIMINT ARE:
/proxy/simgms/simint/simint/
We need to include simint/simint as an include directory for building simgms.
This has to be not hardcoded; but set as variables for simint in the app.
defined SIMINT_OSTEI_MAX_WORKMEM as 1024*1024 in simgms_tei.cpp because it SIMINT_OSTEI_MAX_WORKMEM is not defined in line 66 .
They might have set this in a makefile. But does this make sense?
copied the main.cpp file to proxy/simgms location from oldhome's simgmsCoAC
removed define c version from file.
/proxy/simgms/Debug$ g++ -c ../main.cpp
This creates the object file in Debug folder.
Copied simint from /oldhome/umunipala/gamess/gamess-kris-simgms/simgms
''''
Removed the include siminit from the subdir.mk in Debug path. -I/home/udk/proxy/simgms/simint/include -
Create main executable.
Debug>>
g++ -Wl,--start-group -Wall -g -O -O1 -std=c++11 -o main -lgfortran -fopenmp -lgomp ../main.cpp -L/home/udk/proxy/simgms/Debug -lsimgms -L/home/udk/proxy/simgms/simint/lib -lsimint -L/home/udk/proxy/simgms/oed -loed -loedlib -L/home/udk/intel/mkl/lib/intel64 -lmkl_mc -lmkl_sequential -lmkl_gf_lp64 -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_gnu_thread -lmkl_blas95_lp64 -I/home/udk/proxy/simgms/simint/simint/include -I/home/udk/proxy/simgms/include -I/home/udk/intel/mkl/include -Wl,--end-group -ldl -lpthread -lm
----------------22 oct_________________________
udk@oswald02:~/proxy/simgms/Debug$ ./main
./main: error while loading shared libraries: libmkl_mc.so: cannot open shared object file: No such file or directory
it is in mkl libraries
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/udk/intel/mkl/lib/intel64
executable runs now.
Look at the code :: algorithm failed to compute eigenvalues.
Basis sets:
https://bse.pnl.gov/bse/portal
