Hi, Hubb,
Yes that was cluster issues and that is being solved.Thanks.
Now I am getting the following error when I try to run my input file on 128 processors. The same input file ran successfully on 64 processors.
Input file:
start 26dnt
title "2,6-Dinitrotoluene by B3LYP-DFT"
echo
scratch_dir /tmp
memory total 1792 mb
geometry units angtroms print xyz autosym
C 1.13770 0.03570 0.50670
C 1.03450 -1.25080 0.00230
C 0.02110 0.85570 0.54600
C -0.18530 -1.71650 -0.46270
C -1.19840 0.38990 0.08030
C -1.30180 -0.89650 -0.42400
C 0.13540 2.25640 1.09510
N 2.43210 0.53000 0.99810
N -2.38220 1.26100 0.12130
O -3.45740 0.85070 -0.28240
O -2.27800 2.41370 0.50610
O 3.40730 -0.20310 0.98980
O 2.55170 1.69690 1.33330
H 1.92920 -1.90860 -0.02930
H -0.26810 -2.74810 -0.86680
H -2.27920 -1.27010 -0.79710
H 0.39630 2.95610 0.27240
H -0.83510 2.55820 1.54410
H 0.92950 2.28560 1.87170
end
driver
linopt 0
maxiter 200
end
basis spherical
H library d-aug-cc-pvdz
O library d-aug-cc-pvdz
N library d-aug-cc-pvdz
C library d-aug-cc-pvdz
end
dft
xc b3lyp
iterations 200
end
ecce_print 26dnt.ecce.out
task dft optimize
task dft energy
charge 1
dft
xc b3lyp
mult 2
odft
end
task dft energy
Error:
Parallel integral file used 196554 records with 0 large values
------------------------------------------------------------------------
driver: task_gradient failed 0
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:driver: task_gradient failed:: -1
(rank:0 hostname:n101 pid:3015):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
driver: task_gradient failed 0
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
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