But when I supply this input file, the calculation ends with an error. Input:
echo
start molecule
title "1confnwinp001"
charge 0
geometry units angstroms print xyz autosym
C 3.52630 -0.35110 -0.06330
C 4.21410 0.82950 -0.33660
C 3.57420 2.05780 -0.18350
C 2.24540 2.10550 0.24370
C 1.53960 0.92420 0.52620
C 2.19730 -0.30440 0.36370
C 0.09550 1.00500 0.96520
C -0.85760 1.25120 -0.19780
C -2.13420 0.63010 0.31320
C -1.59400 -0.60720 1.02430
O -0.34630 -0.20440 1.61910
H -0.00530 1.80060 1.71440
H -0.52980 0.74510 -1.11560
H -0.96550 2.31260 -0.44360
H -2.63340 1.30660 1.01750
O -3.03090 0.30590 -0.73430
C -2.54700 -1.14440 2.09220
H -1.37930 -1.40120 0.29700
C -2.00160 -2.40790 2.76360
C -2.97030 -2.94700 3.80500
H -1.82050 -3.18120 2.00800
H -1.04130 -2.19480 3.24670
H 4.02380 -1.31040 -0.18180
H 5.24850 0.79210 -0.66860
H 4.11010 2.97930 -0.39680
H 1.76270 3.07430 0.35600
H 1.67650 -1.23700 0.57230
H -2.70140 -0.37960 2.86370
H -3.52220 -1.36050 1.63990
H -3.14950 -2.20880 4.59320
H -3.93200 -3.20480 3.35000
H -2.56220 -3.84940 4.27090
H -3.25040 1.13400 -1.19720
end
basis
* library 6-31G**
end
dft
xc b3lyp
mult 1
end
task dft energy
property
shielding
end
task dft property
The DFT single point energy works fine, but the NMR calculation fails. The relevant part of the output:
Wrote CPHF data to ./molecule.shieldcphf
Calc. par tensor-> nonrel
------------------------------------------------------------------------
get_dia: nga_create failed g_h11 all 0
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode -1.
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.
0:0:get_dia: nga_create failed g_h11 all:: -1
(rank:0 hostname:moley pid:14832):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Does anyone has any ideas what is going wrong here? Any help would be much appreciated.
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