Problems running NWChem 6.5


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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