== Build Variables: ==
export LARGE_FILES=TRUE
export NWCHEM_TOP=/projects/damrauer/nwchem-6.0
export NWCHEM_TARGET=LINUX64
export TCGRSH=/usr/bin/ssh
export ENABLE_COMPONENT=yes
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export MPI_LOC=/curc/tools/free/redhat_5_x86_64/openmpi-1.4.3_intel-12.0_ib
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-L $MPI_LIB -lmpi -lopen-pal -lopen-rte -lmpi_f90 -lmpi_f77"
export ARMCI_NETWORK=OPENIB
export IB_HOME=/usr
export IB_INCLUDE=$IB_HOME/include/infiniband
export IB_LIB=$IB_HOME/lib64
export IB_LIB_NAME="-libumad -libverbs -lpthread"
export FOPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops -unroll-aggressive"
export COPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops"
export FC=ifort
export CC=icc
export MPI_CC=icc
Input file:
START
SCRATCH_DIR /scratch/stmp00/vallett
PERMANENT_DIR /home/vallett/nwchem_output
ECHO
MEMORY total 2000 mb
TITLE "RuBpy"
INCLUDE RuBpy.geom
set "geometry" "initial RuBpy"
charge 2
basis "all 321g basis"
* library 3-21g #except Ru
end
basis "all 631g* except Ru basis"
* library 6-31g* except Ru
Ru library 3-21g
end
set "ao basis" "all 631g* except Ru basis"
dft
mult 1
xc pbe0
iterations 600
vectors input project "all 321g basis" RuBpy.movecs output RuBpy_631g.movecs
end
task dft
Output:
everything seems ok in the geometry and basis set output, until the job actually starts to run:
Filename = /home/vallett/nwchem_output/RuBpy.movecs
Old title = "RuBpy"
Old basis size = 740
Old no. of sets = 1
Old no. of MOs = 740
Old basis name = all 321g basis
Basis name on file = all 321g basis
Time after variat. SCF: 16.7
Time prior to 1st pass: 16.7
Integral file = /scratch/stmp00/vallett/RuBpy.aoints.00
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 0 Max. records in file = 64930
No. of bits per label = 16 No. of bits per value = 64
And then it stalls here for an hour or more.