Dear all,
I'm trying to run geometry optimization + anharmonic IR spectra calculation (VSCF), however, my calculation crashes each time, with the same error. I was running locally (laptop, running on 2 or 3 cores, with up to ~6GB of memmory) as well as on cluster (running on 8 cores, intel xeon E5-2560 with 32GB available memory). For my last trial I tried to ran geometry optimization at first and then I restarted the VSCF from that calculation:
first input:
start molecule
title "4-methylphenol energy minimization + IR spectra calculation"
geometry units au print xyz autosym
H 2.1914962952 -1.3970666668 4.0452931182
C 1.1916909601 -1.1912840194 2.2621624211
C -1.4404087723 -1.0848983897 2.2484753194
H -2.4685486028 -1.2113941558 4.0233068722
C -2.7504683434 -0.8191583664 -0.0267491475
C -1.4028719221 -0.6693058347 -2.2904910771
H -2.3998520450 -0.4698363912 -4.0763004662
C 1.2289365600 -0.7755211424 -2.2785672438
H 2.2660822471 -0.6562602010 -4.0487647648
C 2.5289935452 -1.0354644464 -0.0029920510
O 5.1025300015 -1.1387462849 -0.0042002229
H 5.7249113246 -1.3216303357 1.7179294076
C -5.6180827238 -0.7112484207 -0.0411499468
H -6.3027378902 0.4340354462 -1.6165218529
H -6.4043034486 -2.6105107571 -0.2275809157
H -6.3318469849 0.1199546563 1.7086311207
end
basis
* library 6-31+G*
end
dft
xc b3lyp
CONVERGENCE density 1e-8
CONVERGENCE energy 1e-8
GRID lebedev 90 14 ssf euler
end
driver
tight
EPREC 1e-8
GRMS 0.000004
MAXITER 100
XYZ geomSteps
end
task dft optimize
second input (I copied the results of the previous input to new directory) was the same with added last line:
task dft vscf
output of the geometry optimization seems to be OK. Also, for previous calculations I specified (those running on cluster):
MEMORY total 3600 MB
which should result in ~28GB available memory. However, I could see, that threads use up to ~500MB of memory (even during the VSCF).
the error I obtain is:
vib:animation F
------------------------------------------------------------------------
vscfm: could not allocate l_XTRIPV 555
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
45: task dft vscf
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
vscfm: could not allocate l_XTRIPV 555
vscfm: could not allocate l_XTRIPV 555
------------------------------------------------------------------------
vscfm: could not allocate l_XTRIPV 555
------------------------------------------------------------------------
vscfm: could not allocate l_XTRIPV 555
------------------------------------------------------------------------
------------------------------------------------------------------------
vscfm: could not allocate l_XTRIPV 555
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
vscfm: could not allocate l_XTRIPV 555
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
vscfm: could not allocate l_XTRIPV 555
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
(I'm trying to reproduce results done in Gaussian, published by other authors.) I'm don't know if the memory is really insufficient or there are some other problems.
Also, I'm new in the NWChem.
Thank you for help.
stanislav
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