| 6:40:05 AM PST - Fri, Feb 15th 2019 |
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Hello.
When I try calculate NMR spin-spin coupling the calculation is failed.
Calculating Paramagnetic Spin-Orbit Responses - iteration finished, now normally start the Indirect Spin-Spin Tensors calculation. But for me I've got these error message:
iter nsub residual time
---- ------ -------- ---------
1 21 2.87D-01 87685.6
2 42 7.77D-02 90786.4
3 63 8.70D-03 93976.2
4 84 2.71D-04 97520.2
5 105 1.81D-05 100731.0
1:nga_acc_common:cannot locate region: fca matrix [1:1 ,2:2 ,1:18 ]:Received an Error in Communication
2:nga_acc_common:cannot locate region: fca matrix [1:1 ,3:3 ,1:18 ]:Received an Error in Communication
3:nga_acc_common:cannot locate region: fca matrix [1:1 ,4:4 ,1:18 ]:Received an Error in Communication
4:nga_acc_common:cannot locate region: fca matrix [1:1 ,5:7 ,1:18 ]:Received an Error in Communication
5:nga_acc_common:cannot locate region: fca matrix [1:1 ,8:8 ,1:18 ]:Received an Error in Communication
6:nga_acc_common:cannot locate region: fca matrix [1:1 ,9:11 ,1:18 ]:Received an Error in Communication
0:nga_acc_common:cannot locate region: fca matrix [1:1 ,1:1 ,1:18 ]:Received an Error in Communication
MPI_ABORT was invoked on rank 2 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -995.
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.
My input file:
echo
start NWCHEM_David_isomer_manyspinspin
memory stack 1024 mb heap 1024 mb global 4096 mb
scratch_dir ./scratch
permanent_dir .
title "David isomer"
geometry units angstroms print xyz autosym
H -0.43270 -0.76513 -1.07165
C -0.84780 -1.76630 -0.82893
C -2.32975 -1.66476 -0.40350
C -2.58260 -0.79815 0.88880
C -4.07360 -0.87463 1.25636
O -1.80058 -1.26541 1.95842
C -0.58268 -0.53360 1.84291
O -0.75090 0.55664 0.94688
C -2.12755 0.64686 0.78239
C -2.51690 1.39493 -0.50802
C -2.04559 2.82948 -0.46710
O -2.46593 3.56839 0.41145
C -1.09912 3.36423 -1.47822
C -0.67947 4.80449 -1.43555
O -0.65535 2.63561 -2.35297
C 0.54922 -1.47326 1.33964
O 1.60890 -0.75392 0.81003
C 2.41808 0.07280 1.52334
O 2.25865 0.22242 2.72670
C 3.54306 0.78292 0.82547
C 3.03812 1.70698 -0.30157
C 2.14557 2.82960 0.24678
C 4.23025 2.31389 -1.05177
C -0.00704 -2.45627 0.29179
H -0.63816 -3.20600 0.82337
C 0.93419 -3.29278 -0.50142
C 1.97426 -3.99065 -0.03181
C 0.43686 -3.30376 -1.85099
O 0.89408 -3.96647 -2.76863
O -0.63834 -2.51491 -1.97832
H -2.92222 -1.25805 -1.25028
H -2.70280 -2.69700 -0.22215
H -4.70491 -0.46341 0.44067
H -4.27960 -0.30522 2.18803
H -4.37042 -1.93074 1.43142
H -0.31109 -0.09879 2.82845
H -2.52618 1.21972 1.65472
H -2.09118 0.87927 -1.39081
H -3.62180 1.40178 -0.61680
H -0.18455 5.02335 -0.46632
H -1.57112 5.45673 -1.54444
H 0.03119 5.03157 -2.25882
H 0.91940 -2.10854 2.17551
H 4.13355 1.37625 1.55905
H 4.20993 0.00569 0.39324
H 2.44786 1.10506 -1.02841
H 2.70448 3.45591 0.97478
H 1.24883 2.41216 0.74958
H 1.80019 3.47599 -0.58617
H 4.85364 2.93032 -0.36858
H 3.87337 2.95509 -1.88601
H 4.86253 1.50878 -1.48337
H 2.23486 -3.94589 1.02048
H 2.56881 -4.60872 -0.69704
end
basis cartesian
* library 6-31G*
end
dft
odft
mult 1
xc b3lyp
end
task dft energy ignore
property
spinspin 6 46 50 46 51 46 52 46 44 46 45 1 25
end
task dft property ignore
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