RE: 6.8 on Windows

[amnikitin]

Hi,

I tried to use a new Dne_omp.F file.
b8ff604
Result:

   gfortran  -c  -fno-tree-dominator-opts  -m32 -march=pentium4 -mtune=pentium4 -O2  -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts  -O2 -ffast-math -Wuninitialized -I. -I../include -I/home/Layruoru/nwchem-6.8/src/include -I/home/Layruoru/nwchem-6.8/src/tools/install/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG   nwpw_timing.F
   nwpw_timing.F:107:9:

   USE omp_lib
     1
   Fatal Error: Can't open module file 'omp_lib.mod' for reading at (1): No such file or directory
   compilation terminated.

Could you help with this?

[edoapra]

@amnikitin the error indicates that USE_OPENMP was on. Please unset it when compiling on MinGW.

I have added a bit to makefile infrastructure to stop when USE_OPENMP=y && MinGW

hotfix/release-6-8 commit
8be0bdc

master commit
0716046

[amnikitin]

I used 0716046 file.

With _run2.sh

export NWCHEM_TOP=~/nwchem-6.8
export NWCHEM_TARGET=LINUX
export USE_MPI=y
export MPI_LOC=~/MPICH2
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/lib
export LIBMPI="-lfmpich2g -lmpi"
export NWCHEM_MODULES=all
export DEPEND_CC=gcc
export USE_INTERNALBLAS=y
export USE_OPENMP=n

cd $NWCHEM_TOP/src

make CC=gcc FC=gfortran 

I have

$ _run2.sh
cat: /home/Layruoru/nwchem-6.8/src/tools/build/config.h: No such file or directory

MinGW environment does not support OpenMP
Please unset USE_OPENMP

[edoapra]

@amnikitin
This is the expected behavior
You do have
USE_OPENMP=n
Please execute the command

unset USE_OPENMP

[amnikitin]

@edoapra
I unpacked the archive, rewrote two new files and consistently executed two scripts.

export NWCHEM_TOP=~/nwchem-6.8
export NWCHEM_TARGET=LINUX
export USE_MPI=y
export MPI_LOC=~/MPICH2
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/lib
export LIBMPI="-lfmpich2g -lmpi"
export NWCHEM_MODULES=all
export DEPEND_CC=gcc
export USE_INTERNALBLAS=y
unset USE_OPENMP

cd $NWCHEM_TOP/src

make nwchem_config

and

export NWCHEM_TOP=~/nwchem-6.8
export NWCHEM_TARGET=LINUX
export USE_MPI=y
export MPI_LOC=~/MPICH2
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/lib
export LIBMPI="-lfmpich2g -lmpi"
export NWCHEM_MODULES=all
export DEPEND_CC=gcc
export USE_INTERNALBLAS=y
unset USE_OPENMP

cd $NWCHEM_TOP/src

make CC=gcc FC=gfortran 

Result:

make[4]: *** [/home/Layruoru/nwchem-6.8/bin/LINUX/depend.x] Error 127
( cd /home/Layruoru/nwchem-6.8/src/config; make /home/Layruoru/nwchem-6.8/bin/LINUX/depend.x ; )
/usr/bin/gcc  -g -o /home/Layruoru/nwchem-6.8/bin/LINUX/depend.x depend.c
/bin/sh: /usr/bin/gcc: No such file or directory
make[5]: *** [/home/Layruoru/nwchem-6.8/bin/LINUX/depend.x] Error 127
Compiling nwpw_timing.F...
nwpw_timing.F:107:9:

   USE omp_lib
     1
Fatal Error: Can't open module file 'omp_lib.mod' for reading at (1): No such file or directory
compilation terminated.
make[4]: *** [/home/Layruoru/nwchem-6.8/lib/LINUX/libnwpwlib.a(nwpw_timing.o)] Error 1
make[3]: *** [optimized] Error 2
make[2]: *** [subdirs] Error 1
make[1]: *** [subdirs] Error 1
make: *** [libraries] Error 1

[edoapra]

Please use the hotfix/release-6-8 branch that contains the appropriate fix and that I have tested under MinGW

To checkout
git clone -b hotfix/release-6-8 https://github.com/nwchemgit/nwchem.git nwchem-6.8.1

export NWCHEM_TOP=....../nwchem-6.8.1

[amnikitin]

I have not tried to compile 6.8.1, however, I see a string
nwpw_timing.F line 107

USE omp_lib

My MinGW stops at such things.

[amnikitin]

I removed all links on the USE omp_lib from the program.
Now stop at psi_lmbda_omp.F.
I would suggest that such a file should not be part of the MinGW project.

[edoapra]

@amnikitin Unfortunately I am not able to reproduce your failure