Dear all, I tried a simple test calculation using the TDDFT module
as implemented in NWChem 6.1. I report the complete input deck used for the test:
echo
START h2o
TITLE "TDDFT B3LYP/3-21G* H2O"
memory total 400 mb
geometry units au
O 0 0 0
H 1.430 0.0 1.1
H -1.430 0.0 1.1
end
BASIS
* library 3-21G*
END
DFT
XC B3LYP
grid fine
END
TDDFT
rpa
NROOTS 20
notriplet
thresh 1.0d-05
END
task tddft energy
permanent_dir /media/DSK_1/pernwc
scratch_dir /media/DSK_2/scrnwc
The calculation aborts, after the SCF procedure, with the following error:
0:0:Too small a subspace:: 40
1:1:Too small a subspace:: 40
(rank:1 hostname:antares2 pid:9906):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
2:2:Too small a subspace:: 40
(rank:2 hostname:antares2 pid:9907):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
(rank:0 hostname:antares2 pid:9905):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
3:3:Too small a subspace:: 40
(rank:3 hostname:antares2 pid:9908):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Interestingly, using NWChem 6.0 (and the same input file), the job ends normally.
The compilation, of both the 6.1 and 6.0 releases,was performed considering the settings reported below:
export NWCHEM_TOP=$HOME/nwchem-6.1
export LARGE_FILES=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export ENABLE_COMPONENT=yes
export USE_MPI=yes
export USE_MPIF=yes
export USE_MPIF4=yes
export MPI_HOME=/opt/mpich2-1.4.1p1
export MPI_LOC=$MPI_HOME
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI='-lfmpich -lmpich -lmpichf90 -lopa -lmpl -lrt -lpthread'
export HAS_BLAS=yes
export BLASOPT='-L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -lmkl_intel_ilp64 -lmkl_solver_ilp64_sequential -lmkl_sequential -lmkl_core -lpthread'
export LIB_DEFINES=-DDFLT_TOT_MEM=16777216
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'
Do you have any ideas/suggestions about the origin of the problem when NWChem 6.1 is used
for the TDDFT test?
Thank you very much in advance for your kind reply.
Best regards,
Davide Vanossi
|
