I am trying to use parallel version of mcsqs, so I use InteOneAPI to provide the c++ compiler and mpi environment.
Here is the makefile I used to compile ATAT:
BINDIR=~/software/atat/
#for g++ compiler on all platforms
CXX=icpc
#for MPI: limited implementation at this point
MPICXX=mpicxx -DATAT_MPI
all:
./foolproof.sh ${BINDIR} "${CXX}"
${MAKE} -C src clean
${MAKE} -C src "CXX=${CXX}"
mpi:
./foolproof.sh ${BINDIR} "${MPICXX}"
${MAKE} -C src clean
${MAKE} -C src "CXX=${MPICXX}" mpi
force:
${MAKE} -C src "CXX=${CXX}"
clean:
${MAKE} -C src clean
install:
echo set atatdir="$(PWD)" > $(HOME)/.atat.rc
${MAKE} -C src BINDIR=${BINDIR} install
${MAKE} -C glue/jobctrl BINDIR=${BINDIR} install
${MAKE} -C glue/vasp BINDIR=${BINDIR} install
uninstall:
rm -f `cat src/safecpdir/touninstall.txt glue/jobctrl/safecpdir/touninstall.txt glue/vasp/safecpdir/touninstall.txt`
rm -i ${HOME}/.atat.rc ${HOME}/.ezvasp ${HOME}/.machines.rc
After
make -j40 all
and
make install
I could run
mcsqs -n 108
or
mcsqs -rc
but when I try
mpirun -np 10 mcsqs -rc
I got some error:
[proxy:0:0@mu01] HYDU_create_process (../../utils/launch/launch.c:825): execvp error on file mcsqs (No such file or directory)
[proxy:0:0@mu01] HYDU_create_process (../../utils/launch/launch.c:825): execvp error on file mcsqs (No such file or directory)
[proxy:0:0@mu01] HYDU_create_process (../../utils/launch/launch.c:825): execvp error on file mcsqs (No such file or directory)
[proxy:0:0@mu01] HYDU_create_process (../../utils/launch/launch.c:825): execvp error on file mcsqs (No such file or directory)
[proxy:0:0@mu01] HYDU_create_process (../../utils/launch/launch.c:825): execvp error on file mcsqs (No such file or directory)
[proxy:0:0@mu01] HYDU_create_process (../../utils/launch/launch.c:825): execvp error on file mcsqs (No such file or directory)
[proxy:0:0@mu01] HYDU_create_process (../../utils/launch/launch.c:825): execvp error on file mcsqs (No such file or directory)
[proxy:0:0@mu01] HYDU_create_process (../../utils/launch/launch.c:825): execvp error on file mcsqs (No such file or directory)
[proxy:0:0@mu01] HYDU_create_process (../../utils/launch/launch.c:825): execvp error on file mcsqs (No such file or directory)
[proxy:0:0@mu01] HYDU_create_process (../../utils/launch/launch.c:825): execvp error on file mcsqs (No such file or directory)
How should install the parallel version of mcsqs correctly?