Hello,
I have successfully been running NWChem 6.5 for a few years on a HPC system at my university. After a recent upgrade to the HPC I was able to run a few successful jobs but then have been getting the following error:
In the log file from NWChem gave the error:
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[54090,1],0]
Exit code: 2
—————————————————————————————————————
My error file contained the following:
At line 5074 of file geom_hnd.F (unit = 32, file = '/lustre/groups/millergrp/scratch03/bp_Hbp.c')
Fortran runtime error: Cannot send after transport endpoint shutdown
The following 14 jobs (the problem with running an array) gave a variation of the same error message.
None of the files written to lustre or the regular drive are geom_hnd.F It does appear that the geom_hnd.F file has something to do with gfortran that NWChem is using based on my previous searches of the NWChem forums.
Any insight as to what might be causing this error would be very appreciated, or any evidence that upgrading to NWChem 6.8 would solve the problem might be some incentive for the HPC center to upgrade!
Here is my complete input file
# Binding Energy: -68.27
# molecules: 2
echo
memory 2 gb
scratch_dir /lustre/groups/millergrp/scratch03
permanent_dir ./oxy_restart
start bp_Hbp
charge 0
geometry units angstroms print xyz
symmetry C1
C -2.86000000 0.30000000 -0.00000000
C -3.58000000 1.52000000 -0.00000000
C -2.90000000 2.73000000 0.00000000
C -1.51000000 2.76000000 0.00000000
C -0.74000000 1.58000000 0.00000000
C -1.43000000 0.33000000 -0.00000000
C -0.71000000 -0.90000000 -0.00000000
C 0.73000000 1.59000000 0.00000000
C 1.43000000 0.35000000 0.00000000
C 0.72000000 -0.90000000 -0.00000000
C 2.86000000 0.33000000 0.00000000
C 1.48000000 2.78000000 -0.00000000
C 2.88000000 2.76000000 0.00000000
C 3.57000000 1.55000000 0.00000000
C 1.43000000 -2.13000000 -0.00000000
C 3.55000000 -0.93000000 0.00000000
C 2.86000000 -2.10000000 0.00000000
C -2.84000000 -2.14000000 -0.00000000
C -3.54000000 -0.96000000 -0.00000000
C -1.41000000 -2.14000000 -0.00000000
C -0.67000000 -3.35000000 -0.00000000
C 0.71000000 -3.35000000 -0.00000000
H -4.67000000 1.49000000 -0.00000000
H -3.46000000 3.66000000 0.00000000
H -1.02000000 3.73000000 0.00000000
H 0.98000000 3.74000000 -0.00000000
H 3.42000000 3.70000000 0.00000000
H 4.65000000 1.54000000 0.00000000
H 4.64000000 -0.92000000 0.00000000
H 3.40000000 -3.05000000 0.00000000
H -3.36000000 -3.09000000 -0.00000000
H -4.63000000 -0.97000000 -0.00000000
H -1.21000000 -4.30000000 -0.00000000
H 1.26000000 -4.28000000 -0.00000000
C -2.36358128 -0.91076086 3.51999839
C -3.58857671 -0.24120957 3.51065547
C -3.62243886 1.14541883 3.49993087
C -2.43754335 1.89349633 3.49829055
C -1.16672608 1.28477485 3.50732599
C -1.14768451 -0.15644491 3.51841716
C 0.10216820 -0.86937753 3.52817760
C 0.11741098 2.02056731 3.50612159
C 1.34250021 1.27039586 3.51608159
C 1.34292226 -0.15844293 3.52701388
C 2.59816864 1.95530166 3.51516838
C 0.21252535 3.42347322 3.49571685
C 1.44713544 4.08478804 3.49491157
C 2.63001417 3.36805479 3.50447032
C 2.56674517 -0.88629027 3.53679874
C 3.81458126 1.20015865 3.52513652
C 3.80252777 -0.16667940 3.53555152
C -1.12451575 -3.01285563 3.54034898
C -2.31353845 -2.34574217 3.53114865
C 0.11126686 -2.29324476 3.53910176
C 1.35117665 -2.98882485 3.54869519
C 2.54357625 -2.29407183 3.54748866
O -2.55076123 3.25770471 3.48746404
H -4.51941193 -0.80913958 3.51179301
H -4.57935075 1.66893227 3.49262885
H -0.68121150 4.01775959 3.48809108
H 1.46200295 5.16511738 3.48669810
H 3.59564959 3.87525092 3.50391731
H 4.76033086 1.74205985 3.52424950
H 4.73467617 -0.72743165 3.54305310
H -1.09843908 -4.10429907 3.54878854
H -3.25928805 -2.88764338 3.53203568
H 1.34995720 -4.07285889 3.55698402
H 3.48810639 -2.83620467 3.55489046
H -3.48750589 3.50465259 3.48234728
END
BASIS
* library 6-31+G*
END
DFT
XC B3LYP
MAXITER 100
SYM OFF
#MULT 2
print "final evals" "final vectors"
END
PROPERTY
esp
grid
END
ESP
recalculate
END
TDDFT
CIS
NROOTS 10
END
TASK DFT PROPERTY
TASK ESP
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