Dear developers
I get this error
ga add:All three arrays must be on same group for ga add:Received an Error in Communication
with nwchem6.5 when I run a dft calculation with PBE0, while with PBE96 everything works.
Any ideas?
Hereafter the input file and the configuration one:
export NWCHEM_TOP=/home/attaccalite/SOFTWARE/Nwchem-6.5
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI-TS
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/opt/openmpi/
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI='-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil'
export NWCHEM_MODULES="all"
export USE_NOFSCHECK=TRUE
export LARGE_FILES=TRUE
export MKLROOT=/opt/intel/composer_xe_2013.3.163/mkl/lib/intel64
export BLASOPT="-L$MKLROOT -lmkl_core -lmkl_sequential -lmkl_intel_ilp64"
export CC=icc
export FC=ifort
export MPICC=/opt/openmpi/bin/mpicc
export BLAS_SIZE=8
export LAPACK_SIZE=8
and the nwchem input
start ad685
title "ad685 maug-cc-pvtz"
geometry nocenter noautosym units angstroms
S 1.18803890 3.86494224 8.95555123
F 8.73571799 9.07918494 3.49635663
O 7.04464932 7.46812879 3.49591386
C 7.95022716 5.46810924 2.65274904
H 7.95022834 4.38066023 2.65275026
C 7.06777881 6.17514626 3.47476266
C 6.13881613 5.47600907 4.34049694
H 6.17506958 4.38557502 4.30643083
C 5.27798743 6.14281402 5.14328522
H 5.32425460 7.23572735 5.10065074
C 4.30017915 5.58029313 6.05469176
C 4.10616548 4.19584478 6.23356409
H 4.70930011 3.48208926 5.66967807
C 3.15898873 3.71443412 7.11653770
H 3.02669960 2.63718869 7.23826997
C 2.35887797 4.59948538 7.86441742
C 2.53928930 5.97733682 7.69815731
H 1.93840431 6.69203482 8.25983877
C 3.49527727 6.44976207 6.80691875
H 3.62516234 7.52809198 6.68727078
C 0.37353870 5.28232200 9.71900656
H -0.14932700 5.89668331 8.97219819
H 1.08425620 5.89434651 10.29246657
H -0.36626309 4.85555939 10.40949153
B 7.95022426 8.33231582 2.65274598
S 14.71241243 3.86494214 -3.65005623
F 7.16472940 9.07918244 1.80913417
O 8.85580041 7.46812882 1.80957932
C 8.83267370 6.17514628 1.83073350
C 9.76163720 5.47600910 0.96500009
H 9.72538592 4.38557504 0.99906859
C 10.62246396 6.14281403 0.16220974
H 10.57619508 7.23572736 0.20484232
C 11.60027222 5.58029310 -0.74919677
C 11.79428543 4.19584476 -0.92806953
H 11.19115018 3.48208926 -0.36418417
C 12.74146206 3.71443405 -1.81104324
H 12.87375057 2.63718861 -1.93277617
C 13.54157326 4.59948530 -2.55892254
C 13.36116238 5.97733675 -2.39266197
H 13.96204777 6.69203475 -2.95434302
C 12.40517433 6.44976201 -1.50142351
H 12.27528956 7.52809190 -1.38177522
C 15.52690944 5.28232196 -4.41351484
H 16.04977724 5.89668396 -3.66670852
H 14.81618966 5.89434572 -4.98697280
H 16.26670919 4.85555942 -5.10400205
end
basis spherical
* library maug-cc-pvtz
end
dft
noio
xc pbe0
iterations 100
direct
end
task dft
Claudio
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