Cuda compiling

From NWChem

Viewed 2944 times, With a total of 21 Posts
Jump to: navigation, search

Jump to page 1Prev 16
Just Got Here
Threads 0
Posts 1
I am trying to run on computer cluster with GPU. However even I have OMP_NUM_THREADS=1 and MKL_NUM_THREADS=1 the NWCHEm still generates several threads on a node. Why is that? Does someone see it and how I can control extra threads not to be generated?

Forum Vet
Threads 8
Posts 1388
Quote:KAZat Feb 17th 1:23 am
Thank you for reply.

linux432:/MD/azat/nwchem-6.6/src/tce # make
gfortran -c -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I./include -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DTCE_CUDA tce_energy.F
tce_energy.F:3384.13:

            zwrite(6,*) ' executing CUDA '                             
1
Error: Unclassifiable statement at (1)
make: *** [/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a(tce_energy.o)] Error 1


Please go ahead and edit the tce_energy.F by changing zwrite to write. Next, re-compile and re-link

Clicked A Few Times
Threads 6
Posts 29
linux432:/MD/azat/nwchem-6.6/src/tce # make > patch.log
/MD/azat/nwchem-6.6/bin/LINUX64/depend.x -I./include -I/MD/azat/nwchem-6.6/src/tools/install/include > dependencies
gfortran -c -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I./include -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DTCE_CUDA tce_input.F
gfortran -c -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I./include -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DTCE_CUDA tce_energy.F
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce'
make[1]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce'
Making all in include
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/include'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/include'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/include'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/include'
Making all in diis
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis'
Making all in diis2
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis2'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis2'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis2'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis2'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis2'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis2'
Making all in diis3
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis3'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis3'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis3'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis3'
Making all in gradients
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/gradients'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/gradients'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/gradients'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/gradients'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/gradients'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/gradients'
Making all in ccsd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
Making all in ccsd_lambda
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
Making all in eomccsd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
Making all in ccsd_t
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
Making all in cr-eomccsd_t
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
Making all in lrh
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lrh'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lrh'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lrh'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lrh'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lrh'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lrh'
Making all in emb
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/emb'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/emb'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/emb'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/emb'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/emb'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/emb'
Making all in response
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/response'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/response'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/response'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/response'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/response'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/response'
Making all in ccsd_yr
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
Making all in ccsd_alpha
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
Making all in ccsd_beta
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
Making all in ccd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccd'
Making all in lccd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccd'
Making all in lccsd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
Making all in qcisd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
Making all in cc3
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cc3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cc3'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cc3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cc3'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cc3'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cc3'
Making all in mbpt1
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
Making all in mbpt2
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
Making all in mbpt3
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
Making all in mbpt4
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
Making all in cis
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cis'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cis'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cis'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cis'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cis'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cis'
Making all in cisd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisd'
Making all in cisdt
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
Making all in cisdtq
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
Making all in ccsdt
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
Making all in ccsdt_lambda
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
Making all in eomccsdt
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
Making all in ccsd_act
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
Making all in eomccsd_act
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
Making all in cr_eomccsd_t_act
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
Making all in sort
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce'
Got lock on /MD/azat/nwchem-6.6/lib/LINUX64/libtce.lock
ar r /MD/azat/nwchem-6.6/lib/LINUX64/libtce.a tce_input.o tce_energy.o
echo /MD/azat/nwchem-6.6/lib/LINUX64/libtce.a
/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce'
Edited On 10:15:22 AM PST - Wed, Feb 17th 2016 by KAZat

Clicked A Few Times
Threads 6
Posts 29
Or I must delete and recompile Nwchem from the beginning?

Clicked A Few Times
Threads 6
Posts 29
linux432:/MD/azat/nwchem-6.6/src # make link > patchlink.log
make nwchem.o stubs.o
make[1]: Entering directory `/MD/azat/nwchem-6.6/src'
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o stubs.o stubs.F
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src'
gfortran -L/MD/azat/nwchem-6.6/lib/LINUX64 -L/MD/azat/nwchem-6.6/src/tools/install/lib -o /MD/azat/nwchem-6.6/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -l64to32 -L/MD/azat/Openblas/lib -lopenblas -lpthread -lrt -lnwclapack -lnwcblas -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_usempi -lmpi_mpifh -lmpi -L/usr/local/cuda-6.5/lib64 -L/usr/local/cuda-6.5/lib -lcudart -lstdc++ -lrt -lm -lpthread
Edited On 10:15:54 AM PST - Wed, Feb 17th 2016 by KAZat

Forum Vet
Threads 8
Posts 1388
Looks good.
Could you please try to re-run and send the full output?

Clicked A Few Times
Threads 6
Posts 29
Maybe try reinsatll CUDA Toolkit?
linux432:/MD/azat/nwchem # nwchem tce_cuda.nw
argument  1 = tce_cuda.nw



======================== echo of input deck ========================

  1. Test for CCSD[T] & CCDS(T) codes in the TCE module
  2. Reference data obtained by an independent code are

  3. CCSD(T) -0.21632467284
  4. CCSD[T] -0.21640986353

  5. in units of hartree.

  6. The (T) & [T] codes and the reference data have been
  7. provided by Alex A. Auer (University of Waterloo)

start tce_ccsd_t_h2o

echo

geometry units bohr
O 0.00000000 0.00000000 0.22138519
H 0.00000000 -1.43013023 -0.88554075
H 0.00000000 1.43013023 -0.88554075
end

basis spherical
H library cc-pVDZ
O library cc-pVDZ
end

scf
thresh 1.0e-10
tol2e 1.0e-10
singlet
rhf
end

tce
ccsd(t)
io ga
cuda 1
end

task tce energy
====================================================================


                                        



             Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------


                   Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352

                             Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute

            NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file

                                 ACKNOWLEDGMENT
--------------

           This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.


          Job information
---------------

   hostname        = linux432
program = nwchem
date = Thu Feb 18 11:13:37 2016

   compiled        = Thu_Oct_08_19:27:34_2015
source = /MD/azat/nwchem-6.6
nwchem branch = 6.6
nwchem revision = N/A
ga revision = N/A
input = tce_cuda.nw
prefix = tce_ccsd_t_h2o.
data base = ./tce_ccsd_t_h2o.db
status = startup
nproc = 1
time left = -1s



          Memory information
------------------

   heap     =   13107194 doubles =    100.0 Mbytes
stack = 13107199 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428793 doubles = 400.0 Mbytes
verify = yes
hardfail = no


          Directory information
---------------------

 0 permanent = .
0 scratch = .




                               NWChem Input Module
-------------------


C2V symmetry detected

         ------
auto-z
------


                            Geometry "geometry" -> ""
-------------------------

Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)

 No.       Tag          Charge          X              Y              Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.00000000 0.00000000 0.22138519
2 H 1.0000 1.43013023 0.00000000 -0.88554075
3 H 1.0000 -1.43013023 0.00000000 -0.88554075

     Atomic Mass 
-----------

     O                 15.994910
H 1.007825


Effective nuclear repulsion energy (a.u.)       9.1968845623

           Nuclear Dipole moment (a.u.) 
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000

     Symmetry information
--------------------

Group name             C2v       
Group number 16
Group order 4
No. of unique centers 2

     Symmetry unique atoms

    1    2



                               Z-matrix (autoz)
--------

Units are Angstrom for bonds and degrees for angles

     Type          Name      I     J     K     L     M      Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.95700
2 Stretch 1 3 0.95700
3 Bend 2 1 3 104.52000


           XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 0.11715200
H 0.75679238 0.00000000 -0.46860802
H -0.75679238 0.00000000 -0.46860802

==============================================================================
                               internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | a.u.
------------------------------------------------------------------------------
2 H | 1 O | 1.80847 | 1.80847
3 H | 1 O | 1.80847 | 1.80847
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================



==============================================================================
                                internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 O | 3 H | 104.52
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================



 library name resolved from: .nwchemrc
library file name is: </MD/azat/nwchem/data/libraries/>

Basis "ao basis" -> "" (spherical)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.30100000E+01 0.019685
1 S 1.96200000E+00 0.137977
1 S 4.44600000E-01 0.478148

 2 S  1.22000000E-01  1.000000

 3 P  7.27000000E-01  1.000000

 O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.17200000E+04 0.000710
1 S 1.75900000E+03 0.005470
1 S 4.00800000E+02 0.027837
1 S 1.13700000E+02 0.104800
1 S 3.70300000E+01 0.283062
1 S 1.32700000E+01 0.448719
1 S 5.02500000E+00 0.270952
1 S 1.01300000E+00 0.015458

 2 S  1.17200000E+04 -0.000160
2 S 1.75900000E+03 -0.001263
2 S 4.00800000E+02 -0.006267
2 S 1.13700000E+02 -0.025716
2 S 3.70300000E+01 -0.070924
2 S 1.32700000E+01 -0.165411
2 S 5.02500000E+00 -0.116955
2 S 1.01300000E+00 0.557368

 3 S  3.02300000E-01  1.000000

 4 P  1.77000000E+01  0.043018
4 P 3.85400000E+00 0.228913
4 P 1.04600000E+00 0.508728

 5 P  2.75300000E-01  1.000000

 6 D  1.18500000E+00  1.000000



Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H cc-pVDZ 3 5 2s1p
O cc-pVDZ 6 14 3s2p1d


                                NWChem SCF Module
-----------------



 ao basis        = "ao basis"
functions = 24
atoms = 3
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./tce_ccsd_t_h2o.movecs
use symmetry = T
symmetry adapt = T


Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H cc-pVDZ 3 5 2s1p
O cc-pVDZ 6 14 3s2p1d


     Symmetry analysis of basis
--------------------------

       a1         11
a2 2
b1 7
b2 4


Forming initial guess at       0.1s


     Superposition of Atomic Density Guess
-------------------------------------

Sum of atomic energies:         -75.76222910

     Non-variational initial energy
------------------------------

Total energy =     -75.926598
1-e energy = -121.777341
2-e energy = 36.653859
HOMO = -0.469523
LUMO = 0.091436


     Symmetry analysis of molecular orbitals - initial
-------------------------------------------------

 Numbering of irreducible representations: 

    1 a1          2 a2          3 b1          4 b2      

 Orbital symmetries:

    1 a1          2 a1          3 b1          4 a1          5 b2      
6 a1 7 b1 8 b1 9 a1 10 a1
11 b2 12 b1 13 a1 14 a2 15 b2


Starting SCF solution at       0.8s



----------------------------------------------
Quadratically convergent ROHF

Convergence threshold     :          1.000E-10
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------


#quartets = 1.953D+03 #integrals = 1.482D+04 #direct =  0.0% #cached =100.0%


Integral file          = ./tce_ccsd_t_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 4091550
No. of bits per label = 8 No. of bits per value = 64


             iter       energy          gnorm     gmax       time
----- ------------------- --------- --------- --------
1 -75.9919313494 8.32D-01 3.68D-01 0.2
2 -76.0245328052 1.73D-01 7.81D-02 0.2
3 -76.0267916568 1.46D-02 6.36D-03 0.2
4 -76.0268078570 3.41D-05 1.89D-05 0.3
5 -76.0268078572 2.09D-10 1.15D-10 0.3
6 -76.0268078572 2.85D-12 1.15D-12 0.3


      Final RHF  results 
------------------

        Total SCF energy =    -76.026807857177
One-electron energy = -123.154586049207
Two-electron energy = 37.930893629732
Nuclear repulsion energy = 9.196884562298

       Time for solution =      0.1s



      Symmetry analysis of molecular orbitals - final
-----------------------------------------------

 Numbering of irreducible representations: 

    1 a1          2 a2          3 b1          4 b2      

 Orbital symmetries:

    1 a1          2 a1          3 b1          4 a1          5 b2      
6 a1 7 b1 8 b1 9 a1 10 a1
11 b2 12 b1 13 a1 14 a2 15 b2

            Final eigenvalues
-----------------

             1      
1 -20.5504
2 -1.3368
3 -0.6994
4 -0.5666
5 -0.4932
6 0.1856
7 0.2563
8 0.7895
9 0.8545
10 1.1635
11 1.2004
12 1.2533
13 1.4446
14 1.4763
15 1.6748

                      ROHF Final Molecular Orbital Analysis
-------------------------------------

Vector    2  Occ=2.000000D+00  E=-1.336810D+00  Symmetry=a1
MO Center= -2.5D-17, 8.8D-19, -5.4D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.442847 1 O s 3 0.375524 1 O s
15 0.193713 2 H s 20 0.193713 3 H s

Vector    3  Occ=2.000000D+00  E=-6.994436D-01  Symmetry=b1
MO Center= 6.9D-18, 4.2D-35, -1.1D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.490008 1 O px 15 0.328055 2 H s
20 -0.328055 3 H s 7 0.221765 1 O px

Vector    4  Occ=2.000000D+00  E=-5.666047D-01  Symmetry=a1
MO Center= 1.9D-16, -4.5D-18, 1.6D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.545529 1 O pz 9 0.365329 1 O pz
3 0.349885 1 O s 15 -0.206362 2 H s
20 -0.206362 3 H s 2 0.150410 1 O s

Vector    5  Occ=2.000000D+00  E=-4.931619D-01  Symmetry=b2
MO Center= -1.4D-16, 2.1D-16, 9.3D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.631158 1 O py 8 0.495642 1 O py

Vector    6  Occ=0.000000D+00  E= 1.856128D-01  Symmetry=a1
MO Center= -6.4D-17, 3.6D-17, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.003062 1 O s 16 -0.829439 2 H s
21 -0.829439 3 H s 9 -0.336808 1 O pz
6 -0.190376 1 O pz

Vector    7  Occ=0.000000D+00  E= 2.562882D-01  Symmetry=b1
MO Center= 4.4D-16, -3.6D-32, -6.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.444952 2 H s 21 -1.444952 3 H s
7 -0.671020 1 O px 4 -0.283072 1 O px

Vector    8  Occ=0.000000D+00  E= 7.895205D-01  Symmetry=b1
MO Center= -2.6D-16, 3.3D-32, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.944396 2 H s 20 -0.944396 3 H s
16 -0.685542 2 H s 21 0.685542 3 H s
7 -0.461871 1 O px 4 -0.267872 1 O px
19 -0.153045 2 H pz 24 0.153045 3 H pz

Vector    9  Occ=0.000000D+00  E= 8.545358D-01  Symmetry=a1
MO Center= 7.5D-17, -1.3D-16, -4.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.787221 2 H s 20 0.787221 3 H s
16 -0.547465 2 H s 21 -0.547465 3 H s
6 0.329172 1 O pz 3 0.319623 1 O s
17 0.296348 2 H px 22 -0.296348 3 H px
2 -0.255712 1 O s

Vector   10  Occ=0.000000D+00  E= 1.163485D+00  Symmetry=a1
MO Center= 2.1D-17, 3.8D-18, 1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.279725 1 O pz 6 -0.754396 1 O pz
3 -0.750184 1 O s 15 0.547420 2 H s
20 0.547420 3 H s 19 0.250488 2 H pz
24 0.250488 3 H pz

Vector   11  Occ=0.000000D+00  E= 1.200389D+00  Symmetry=b2
MO Center= -2.9D-16, 6.4D-17, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.025479 1 O py 5 0.967820 1 O py

Vector   12  Occ=0.000000D+00  E= 1.253280D+00  Symmetry=b1
MO Center= 6.9D-17, -1.4D-31, 1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.764697 1 O px 16 -0.825968 2 H s
21 0.825968 3 H s 4 -0.733899 1 O px
15 -0.379694 2 H s 20 0.379694 3 H s
17 0.302681 2 H px 22 0.302681 3 H px
19 -0.186824 2 H pz 24 0.186824 3 H pz

Vector   13  Occ=0.000000D+00  E= 1.444621D+00  Symmetry=a1
MO Center= -9.4D-16, 6.8D-17, -5.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.739197 1 O pz 19 -0.545980 2 H pz
24 -0.545980 3 H pz 2 -0.529408 1 O s
3 0.507964 1 O s 15 0.332938 2 H s
20 0.332938 3 H s 17 -0.328827 2 H px
22 0.328827 3 H px 16 -0.209825 2 H s

Vector   14  Occ=0.000000D+00  E= 1.476304D+00  Symmetry=a2
MO Center= -7.1D-15, -3.4D-17, -4.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.685632 2 H py 23 -0.685632 3 H py

Vector   15  Occ=0.000000D+00  E= 1.674768D+00  Symmetry=b2
MO Center= 9.0D-15, -2.0D-16, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.767191 2 H py 23 0.767191 3 H py
8 -0.633433 1 O py 11 -0.160750 1 O d -1


center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.09750368

moments of inertia (a.u.)
------------------
2.193344434586 0.000000000000 0.000000000000
0.000000000000 6.315897898335 0.000000000000
0.000000000000 0.000000000000 4.122553463750

 Mulliken analysis of the total density
--------------------------------------

   Atom       Charge   Shell Charges
----------- ------ -------------------------------------------------------
1 O 8 8.31 2.00 0.83 0.82 2.82 1.81 0.01
2 H 1 0.85 0.69 0.07 0.09
3 H 1 0.85 0.69 0.07 0.09

      Multipole analysis of the density wrt the origin
------------------------------------------------

    L   x y z        total         open         nuclear
- - - - ----- ---- -------
0 0 0 0 -0.000000 0.000000 10.000000

    1   1 0 0     -0.000000      0.000000      0.000000
1 0 1 0 -0.000000 0.000000 0.000000
1 0 0 1 -0.808895 0.000000 0.000000

    2   2 0 0     -3.064509      0.000000      4.090545
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -5.228664 0.000000 0.000000
2 0 1 1 -0.000000 0.000000 0.000000
2 0 0 2 -4.376016 0.000000 1.960456


Parallel integral file used       1 records with       0 large values

                  NWChem Extensible Many-Electron Theory Module
---------------------------------------------

             ======================================================
                  This portion of the program was automatically
generated by a Tensor Contraction Engine (TCE).
The development of this portion of the program
and TCE was supported by US Department of Energy,
Office of Science, Office of Basic Energy Science.
TCE is a product of Battelle and PNNL.
Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
======================================================

           General Information
-------------------
Number of processors : 1
Wavefunction type : Restricted Hartree-Fock
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
No. of orbitals : 48
Alpha orbitals : 24
Beta orbitals : 24
Alpha frozen cores : 0
Beta frozen cores : 0
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : singlet
Number of AO functions : 24
Number of AO shells : 12
Use of symmetry is : on
Symmetry adaption is : on
Schwarz screening : 0.10D-09

         Correlation Information
-----------------------
Calculation type : Coupled-cluster singles & doubles w/ perturbation
Perturbative correction : (T)
Max iterations : 100
Residual threshold : 0.10D-06
T(0) DIIS level shift : 0.00D+00
L(0) DIIS level shift : 0.00D+00
T(1) DIIS level shift : 0.00D+00
L(1) DIIS level shift : 0.00D+00
T(R) DIIS level shift : 0.00D+00
T(I) DIIS level shift : 0.00D+00
CC-T/L Amplitude update : 5-th order DIIS
I/O scheme : Global Array Library
L-threshold : 0.10D-06
EOM-threshold : 0.10D-06
no EOMCCSD initial starts read in
TCE RESTART OPTIONS
READ_INT: F
WRITE_INT: F
READ_TA: F
WRITE_TA: F
READ_XA: F
WRITE_XA: F
READ_IN3: F
WRITE_IN3: F
SLICE: F
D4D5: F

           Memory Information
------------------
Available GA space size is 26213824 doubles
Available MA space size is 26212588 doubles

Maximum block size        24 doubles

tile_dim =      8

Block   Spin    Irrep     Size     Offset   Alpha
-------------------------------------------------
1 alpha a1 3 doubles 0 1
2 alpha b1 1 doubles 3 2
3 alpha b2 1 doubles 4 3
4 beta a1 3 doubles 5 1
5 beta b1 1 doubles 8 2
6 beta b2 1 doubles 9 3
7 alpha a1 8 doubles 10 7
8 alpha a2 2 doubles 18 8
9 alpha b1 6 doubles 20 9
10 alpha b2 3 doubles 26 10
11 beta a1 8 doubles 29 7
12 beta a2 2 doubles 37 8
13 beta b1 6 doubles 39 9
14 beta b2 3 doubles 45 10

Global array virtual files algorithm will be used

Parallel file system coherency ......... OK

#quartets = 3.081D+03 #integrals = 2.434D+04 #direct =  0.0% #cached =100.0%


Integral file          = ./tce_ccsd_t_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 4091550
No. of bits per label = 8 No. of bits per value = 64


Fock matrix recomputed
1-e file size = 190
1-e file name = ./tce_ccsd_t_h2o.f1
Cpu & wall time / sec 0.1 0.1

tce_ao2e: fast2e=1
half-transformed integrals in memory

2-e (intermediate) file size =          734976
2-e (intermediate) file name = ./tce_ccsd_t_h2o.v2i
Cpu & wall time / sec 0.5 0.5

tce_mo2e: fast2e=1
2-e integrals stored in memory

2-e file size   =           126194
2-e file name = ./tce_ccsd_t_h2o.v2
Cpu & wall time / sec 0.3 0.4
T1-number-of-tasks 3

t1 file size   =               33
t1 file name = ./tce_ccsd_t_h2o.t1
t1 file handle = -999
T2-number-of-boxes 54

t2 file size   =             4006
t2 file name = ./tce_ccsd_t_h2o.t2
t2 file handle = -996

CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
1 0.1070456887772 -0.2039386873789 0.2 0.2 0.0
2 0.0294986807718 -0.2094619997092 0.2 0.2 0.0
3 0.0105763599957 -0.2121844898871 0.2 0.2 0.0
4 0.0042072568507 -0.2128564675719 0.2 0.2 0.0
5 0.0017479975767 -0.2131115135048 0.2 0.2 0.0
MICROCYCLE DIIS UPDATE: 5 5
6 0.0001880601508 -0.2132610073945 0.2 0.2 0.0
7 0.0000815201141 -0.2132697144617 0.2 0.2 0.0
8 0.0000350162322 -0.2132697376807 0.2 0.2 0.0
9 0.0000193757975 -0.2132697104821 0.2 0.2 0.0
10 0.0000103080435 -0.2132698116584 0.2 0.2 0.0
MICROCYCLE DIIS UPDATE: 10 5
11 0.0000014547614 -0.2132700135646 0.2 0.2 0.0
12 0.0000005664855 -0.2132699471930 0.2 0.2 0.0
13 0.0000002613564 -0.2132699568216 0.2 0.2 0.0
14 0.0000001403230 -0.2132699545939 0.2 0.2 0.0
15 0.0000000746381 -0.2132699540642 0.2 0.2 0.0
-----------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -0.213269954064232
CCSD total energy / hartree = -76.240077811241036

Singles contributions

Doubles contributions
CCSD(T)
Using plain CCSD(T) code
total no. of tasks 230
total no. of tasks / no. procs 230
wl_min 12 1.5
wl_max 13824 4.9
thresh for no. of tasks 230

CCSD[T]  correction energy / hartree =        -0.003139909173626
CCSD[T] correlation energy / hartree = -0.216409863237859
CCSD[T] total energy / hartree = -76.243217720414663
CCSD(T) correction energy / hartree = -0.003054718622066
CCSD(T) correlation energy / hartree = -0.216324672686299
CCSD(T) total energy / hartree = -76.243132529863104
Cpu & wall time / sec 0.1 0.1

Parallel integral file used       1 records with       0 large values


Task  times  cpu:        4.0s     wall:        5.4s


                               NWChem Input Module
-------------------


Summary of allocated global arrays


 No active global arrays



                        GA Statistics for process    0
------------------------------

      create   destroy   get      put      acc     scatter   gather  read&inc
calls: 2123 2123 2.17e+05 7858 4.88e+04 0 0 7.23e+04
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 1.17e+08 1.14e+07 1.81e+07 0.00e+00 0.00e+00 5.78e+05
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 6895496 bytes

MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

       allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 18 27
current total bytes 0 0
maximum total bytes 1061744 22509656
maximum total K-bytes 1062 22510
maximum total M-bytes 2 23


                                    CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:

                M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018

                                     AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.

Total times  cpu:        4.0s     wall:        5.5s


Forum >> NWChem's corner >> Compiling NWChem
Jump to page 1Prev 16



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC