Hello All
I’m currently starting to use nwchem and I’m having some troubles running the program. The program has compiled without problems but when it’s running in more than one processor the following message appears:
Orbital projection guess
------------------------
Filename = ./sto-3g.movecs
Old title = "passo 1: single point com sto-3g"
Old basis size = 24
Old no. of sets = 1
Old no. of MOs = 24
Old basis name = sto-3g
Basis name on file = sto-3g
Time after variat. SCF: 0.9
Time prior to 1st pass: 0.9
Grid_pts file = ./CH3COOH_nwchem.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 15 Max. recs in file = 126656358
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 121.04 121037278
Stack Space remaining (MW): 121.24 121241013
convergence iter energy DeltaE RMS-Dens Diis-err time
Error in pstein5. eval is different on processors 0 and 1
Error in pstein5. eval is different on processors 1 and 0
Error in pstein5. me = 0 exiting via pgexit.
Error in pstein5. me = 1 exiting via pgexit.
ME = 0 Exiting via
0:0: peigs error: mxpend:: 0
(rank:0 hostname:orion pid:27519):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: Numerical result out of range
ME = 1 Exiting via
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 0.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
1:1: peigs error: mxpend:: 0
(rank:1 hostname:orion pid:27520):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 1:: Numerical result out of range
Last System Error Message from Task 2:: Numerical result out of range
forrtl: error (78): process killed (SIGTERM)
Last System Error Message from Task 3:: Numerical result out of range
forrtl: error (78): process killed (SIGTERM)
Last System Error Message from Task 4:: Numerical result out of range
forrtl: error (78): process killed (SIGTERM)
Last System Error Message from Task 5:: Numerical result out of range
forrtl: error (78): process killed (SIGTERM)
Last System Error Message from Task 6:: Numerical result out of range
forrtl: error (78): process killed (SIGTERM)
Last System Error Message from Task 7:: Numerical result out of range
forrtl: error (78): process killed (SIGTERM)
mpirun has exited due to process rank 0 with PID 27519 on
node orion exiting improperly. There are two reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"
This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
[orion:27518] 1 more process has sent help message help-mpi-api.txt / mpi-abort
[orion:27518] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
My input file is:
title "simvastatina H-bond interno"
charge 0
memory 3700 Mb
geometry units angstroms
C 0.76389164 0.27704123 -0.41881847
H 1.59772971 0.46846333 -1.06144718
H 0.48782157 1.17938849 0.08561661
H 1.03249285 -0.46668727 0.30202916
C -0.42546164 -0.22675581 -1.25740497
O -0.20956465 -0.89813990 -2.35102903
H -0.89681071 -0.69814168 -2.99078958
O -1.64291274 0.02038091 -0.86995439
end
basis "sto-3g"
* library sto-3g
end
basis "cc-pvdz" spherical
* library cc-pvdz
end
basis "cc-pvtz" spherical
* library cc-pvtz
end
title "passo 1: single point com sto-3g"
set "ao basis" sto-3g
dft
vectors input atomic output sto-3g.movecs
xc b3lyp
disp vdw 3
grid fine
iterations 100
direct
end
driver
maxiter 100
end
task dft
title "passo 2: single point com cc-pvdz"
set "ao basis" cc-pvdz
dft
vectors input project "sto-3g" sto-3g.movecs output cc-pvdz.movecs
xc b3lyp
disp vdw 3
grid fine
iterations 100
direct
end
driver
maxiter 100
end
task dft
title "passo 3: optimizacao com cc-pvtz"
set "ao basis" cc-pvtz
dft
vectors input project "cc-pvdz" cc-pvdz.movecs output cc-pvtz.movecs
xc b3lyp
disp vdw 3
grid fine
iterations 100
direct
end
driver
maxiter 100
end
task dft optimize
title "passo 4: 2nd pass com criterios muito apertados"
dft
xc b3lyp
disp vdw 3
grid fine
convergence energy 1d-8
iterations 100
direct
end
driver
tight
maxiter 100
end
task dft optimize
I’m using a PC with one processor Intel I7, Ubuntu 12.04, Openmpi 1.6.3 and the Intel Composer xe 2013 suite. My nwchem environment is:
export NWCHEM_TOP=/home/termo/Programs/nwchem-6.1.1-src
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/local
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 LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES=-DDFLT_TOT_MEM=16777216
export FC=ifort
export CC=icc
cd $NWCHEM_TOP/src
make nwchem_config
make FC=$FC CC=$CC
Any suggestions on how to solve my problem?
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