When I used Nchem 6.1 to carry out BLYP-D3 QM calculation, the error message is as follow. Can anybody help me to solve this problem?
Unable to open nwchem.nw --- appending .nw
------------------------------------------------------------------------
nwchem: failed to open the input file 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
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For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:nwchem: failed to open the input file:: 0
[k121:15041] *** Process received signal ***
[k121:15041] Signal: Segmentation fault (11)
[k121:15041] Signal code: Address not mapped (1)
[k121:15041] Failing at address: 0x8
[k121:15041] [ 0] /lib64/libc.so.6 [0x3849e302f0]
[k121:15041] [ 1] /lib64/libc.so.6(strlen+0x30) [0x3849e784a0]
[k121:15041] [ 2] /lib64/libc.so.6(_IO_vfprintf+0x425e) [0x3849e46aae]
[k121:15041] [ 3] /lib64/libc.so.6(_IO_printf+0x9a) [0x3849e4ca2a]
[k121:15041] [ 4] /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem(ARMCI_Error+0xbb) [0x2d09dcb]
[k121:15041] [ 5] /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem(pnga_error+0xfd) [0x2c17f9d]
[k121:15041] [ 6] /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem(ga_error_+0x2f) [0x2b8fe3f]
[k121:15041] [ 7] /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem(errquit_+0x4ea) [0xace5ce]
[k121:15041] [ 8] /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem(MAIN__+0xf5) [0x4e3f61]
[k121:15041] [ 9] /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem(main+0xe) [0x2e1ba0e]
[k121:15041] [10] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3849e1d994]
[k121:15041] [11] /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem [0x4e2e49]
[k121:15041] *** End of error message ***
mpirun noticed that job rank 0 with PID 15041 on node k121.hn.org exited on signal 11 (Segmentation fault).
7 additional processes aborted (not shown)
The input file is:echo
start pi
memory total 6000 Mb
permanent_dir ./perm
scratch_dir ./data
set geometry:actlist 1:7 9:27
geometry noautoz units angstroms
C 1.810 -0.327 0.598
C 2.067 -0.179 -0.766
C 1.173 -0.696 -1.706
C -0.215 -1.480 0.071
C 0.660 -0.982 1.031
N 0.016 -1.353 -1.294
H 2.502 0.075 1.331
H 2.972 0.325 -1.096
H 1.378 -0.592 -2.769
H -1.101 -1.982 0.397
H 0.436 -1.110 2.083
C -0.883 1.731 1.327
C -0.678 1.987 -0.057
C -1.553 1.525 -1.046
C -2.641 0.770 -0.630
C -2.860 0.495 0.736
C -1.995 0.962 1.714
C 0.194 2.351 2.030
C 0.997 2.953 1.090
H -1.383 1.736 -2.100
H -3.340 0.384 -1.368
H -3.717 -0.110 1.022
H -2.177 0.740 2.764
H 0.351 2.368 3.101
H 1.901 3.535 1.213
N 0.466 2.740 -0.163
H 0.878 3.054 -1.031
end
basis spherical
H S
34.06134100 0.60251978E-02
5.12357460 0.45021094E-01
1.16466260 0.20189726
H S
0.32723041 1.00000000
H S
0.10307241 1.00000000
H P
1.40700000 1.00000000
H P
0.38800000 1.00000000
H D
1.05700000 1.00000000
C S
13575.34968200 0.22245814E-03
2035.23336800 0.17232738E-02
463.22562359 0.89255715E-02
131.20019598 0.35727985E-01
42.85301589 0.11076260
15.58418577 0.24295628
C S
6.20671385 0.414402634
2.57648965 0.237449687
C S
0.57696339 1.000000000
C S
0.22972831 1.000000000
C S
0.95164440E-01 1.000000000
C P
34.69723224 0.533336578E-02
7.95826228 0.358641091E-01
2.37808269 0.142158733
0.81433208 0.342704718
C P
0.28887547 0.464458224
C P
0.10056824 0.249557899
C D
1.09700000 1.000000000
C D
0.31800000 1.000000000
C F
0.76100000 1.000000000
N S
19730.80064700 0.218879850E-03
2957.89587450 0.169607088E-02
673.22133595 0.879546035E-02
190.68249494 0.353593826E-01
62.29544190 0.110957892
22.65416118 0.249829726
N S
8.97914774 0.406238961
3.68630024 0.243382172
N S
0.84660077 1.000000000
N S
0.33647134 1.000000000
N S
0.13647654 1.000000000
N P
49.20038051 0.555524168E-02
11.34679054 0.380523797E-01
3.42739724 0.149536710
1.17855251 0.349493052
N P
0.41642205 0.458431537
N P
0.14260826 0.244287717
N D
1.65400000 1.000000000
N D
0.46900000 1.000000000
N F
1.09300000 1.000000000
end
driver
maxiter 400
end
scf
singlet
rhf
maxiter 400
direct
print "parameters"
print "information"
print "convergence"
end
dft
xc becke88 1. lyp 1.
iterations 400
disp vdw 3
print "coulomb fit"
print "intermediate energy info"
print "intermediate evals"
end
task dft optimize
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