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| 7:11:47 AM PDT - Thu, Mar 19th 2015 |
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Dear Edo.
I changed my environmental variables this time. I though that the problem was related to the ACML library version that I was using (6) so I compiled the code again but with the 5.3.1 version. (These are my new environmental variables)
- !/bin/bash
export NWCHEM_TOP=/home/frank/bin/nwchem-6.5
export LARGE_FILES=TRUE
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/home/frank/bin/openmpi
export MPI_LIB=/home/frank/bin/openmpi/lib
export MPI_INCLUDE=/home/frank/bin/openmpi/include
export LIBMPI="-lmpi_usempi -lmpi_mpifh -lmpi"
- export FC=gfortran
- export CC=gcc
- export CXX=g++
export ARMCI_NETWORK=SOCKETS
export ACMLLIB=/opt/acml5.3.1/gfortran64_int64/lib
export BLASOPT="-L/$ACMLLIB/ -lacml"
cd $NWCHEM_TOP/src
make realclean
make nwchem_config
make -j4
cd $NWCHEM_TOP/contrib
setenv FC ifort
./getmem.nwchem
The same problem appears,
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -14.9106132446 -1.56D+01 9.98D-03 5.97D-03 0.2
Singularity in Pulay matrix. Error and Fock matrices removed.
Thanks!
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