| 7:09:28 AM PDT - Tue, Apr 11th 2017 |
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Hi, everyone.
Recently, I am trying to run the example of dntmc simulation shown in dntmc document (http://nwchemgit.github.io/index.php/Release66:DNTMC).
But it failed with an error that:
Received an Error in Communication: (-44) 0:utilscratchavail: eaf_open:
application called MPI_Abort(comm=0x84000000, -44) - process 31
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
nwchem 0000000003371961 Unknown Unknown Unknown
nwchem 00000000033700B7 Unknown Unknown Unknown
nwchem 000000000331B964 Unknown Unknown Unknown
If I unset subgroups keyword, it run normally.
So what is the reason for this error? Is it caused by ARMCI setting in compilation?
The following is the settings in compilation:
export NWCHEM_TOP=/home/bsc/Soft/NWCHEM/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export ARMCI_NETWORK=MPI-PR
export MSG_COMMS=MPI
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/opt/intel/impi/5.0.1.035
export MPI_LIB=$MPI_LOC/lib64
export MPI_INCLUDE=$MPI_LOC/include64
export LIBMPI="-L$MPI_LIB -lmpigf -lmpigi -lmpi_ilp64 -lmpi -lpthread"
export FC=ifort
export CC=icc
export MKLROOT=/opt/intel/composer_xe_2015.1.133/mkl
export MKLLIB=$MKLROOT/lib/intel64
export MKLINC=$MKLROOT/include
export HAS_BLAS=yes
export BLAS_SIZE=8
export BLASOPT="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_blacs_lp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export LAPACK_LIBS="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export SCALAPACK_SIZE=8
export SCALAPACK="-L$MKLLIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export USE_64TO32=y
export USE_SUBGROUPS=y
Any suggestion is welcome. Thank you!!
Best!!
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