Hi all,
I'm trying to compile the latest version of nwchem package on the IBM P775 supercomputer running AIX 7.1 OS. And I have some issues.
First of all, here are my environment variables for the compilation:
export NWCHEM_TOP=$PWD
export NWCHEM_TARGET=LAPI64
export OBJECT_MODE=64
export USE_MPI=y
export LARGE_FILES=TRUE
export PATH=/usr/ccs/lib/:$PATH
export NWCHEM_MODULES="all"
export CFLAGS_FORGA="-qcpluscmt -DAIX"
With these I had to edit the following files, in order to be able to compile it:
edit line 437 of $NWCHEM_TOP/src/tools/GNUmakefile (add --host=powerpc-ibm-aix7.1.0.0 --with-mpi --with-lapi)
edit line 45 of $NWCHEM_TOP/src/tools/ga-5.1/pario/elio/elio.c (REMOVE AIX from the list)
edit line 352 of $NWCHEM_TOP/src/tools/ga-5-1/armci/src/include/armcip.h
edit line 1053 of $NWCHEM_TOP/src/config/makefile.h (add -DNOAIO)
As a test case I'm using this input file:
title "Nitrogen cc-pvdz SCF geometry optimization"
geometry
n 0 0 0
n 0 0 1.08
end
basis
n library cc-pvdz
end
task scf optimize
When running the job with one MPI task only everything seems to be OK. However, when I try to run it in parallel I get the following error message in the out file:
1:1:pnga_create_config:ga_allocate:gai_get_shmem: ARMCI Malloc failed:: 1
(rank:1 hostname:f01c03p05-hf0 pid:2622052):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0:Terminate signal was sent, status=: 15
(rank:0 hostname:f01c03p05-hf0 pid:4259846):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigTermHandler():472 cond:0
and in the err file:
Last System Error Message from Task 1:: No such file or directory
Does anyone know what might cause the issue?
Thanks!
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