Hi!
I'm new to using NWChem. I recently ran some NVT QMD calculations that need to be restarted (using last step of previous run, so the same trajectory). I thought it would be enough to put the xyz coordinates and velocities from the *qmdrst file into the new *.nw file, but for some reason when I do that, the calculation doesn't converge. For example,
N 2.325039669782 -4.339549242302 -2.706314214255 -0.000014966578 -0.000007262146 -0.000149389862
N 0.147407844631 -4.805721439464 -2.021316232823 0.000185610278 0.000148404783 -0.000244449396
C 3.532833497234 -1.873740795215 -2.543584099107 -0.000320032905 0.000176611789 0.000190434506
C -1.270775090625 -3.048081654924 -0.567471814594 -0.000255831618 0.000070917945 -0.000267568364
C 6.126241119878 -1.877937964085 -2.064133205631 -0.000275644614 0.000260448086 0.000030549312
C -3.788675415701 -2.470920500398 -1.227672316593 0.000240561272 0.000027013465 -0.000060437809
C 2.162097699578 0.350250257851 -2.947916772779 -0.000075080709 -0.000115839267 -0.000108453838
C -0.118290022081 -2.075276724678 1.663050021308 0.000222882485 0.000249557999 -0.000035755846
C 7.379659872152 0.410248660906 -1.858004782923 -0.000185804657 -0.000004253468 -0.000066680495
C -4.992319852420 -0.620055251543 0.206701237735 -0.000153604718 0.000040080594 0.000368634591
C 3.564282686086 2.646027095979 -2.975617151176 0.000116126658 -0.000180113433 -0.000216705394
C -1.360770823390 -0.326099186961 3.101414972184 0.000083904937 -0.000273886827 0.000280957937
C 6.093574003681 2.596444122901 -2.462574394581 0.000201955945 0.000037866120 0.000067064590
C -3.783977185890 0.469255453865 2.281699730268 0.000582860910 -0.000148615308 -0.000254081187
H 7.191331155731 -3.632680781813 -1.875065194235 -0.000204768143 0.000999891219 -0.000598912167
H -4.505517383868 -3.420686046372 -2.861470801187 0.000388841260 -0.000948036262 0.000183537662
H 0.023951818411 0.417722122074 -2.917603735196 0.000086350542 -0.000066272273 -0.001117245375
H 1.773721255024 -2.729727758607 1.973029481898 -0.000179234062 0.000900907583 0.000789181230
H 9.387481782378 0.467184651948 -1.484331407320 0.000217674543 0.000100387242 0.000447378582
H -7.027487418769 -0.050077691818 -0.204927156964 0.000860992558 0.000099564645 -0.000136834775
H 2.655207324319 4.524094737090 -3.159053137063 0.000872191243 -0.000253297034 0.000073217624
H -0.298795591404 0.492547154161 4.749930509900 0.000730793613 0.000611790625 -0.000442684901
H 7.048254916653 4.454109596707 -2.364309518306 0.000967671694 -0.000807110141 -0.000275367373
C -4.271697858169 3.005069810071 3.606195946875 -0.000079499434 -0.000023206610 0.000237283045
O -2.453043565609 4.148905627446 4.383062676801 0.000023539575 -0.000061271881 0.000114792993 \
mass 50.397
O -6.716196038485 3.924288500124 3.914443532602 0.000292784997 -0.000077889303 0.000002800994 \
mass 50.397
H -6.387817717372 5.517835520235 4.865828235209 0.000392859208 -0.001669512572 -0.000884351216
end
is the geometry in the *.nw file. Below is from the output:
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 20 -702.2483681310 -3.72D+00 2.15D-03 1.16D+02 43.6
Grid integrated density: 118.000137491527
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 21 -704.6195721562 -2.37D+00 6.30D-02 1.08D+02 45.5
Grid integrated density: 118.000165745459
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 22 -481.3720552044 2.23D+02 5.44D-02 2.59D+02 47.4
d= 0,ls=0.5,diis 23 -653.9106108183 -1.73D+02 4.44D-02 1.47D+02 49.3
d= 0,ls=0.5,diis 24 -638.8409623240 1.51D+01 4.06D-02 1.56D+02 51.2
d= 0,ls=0.5,diis 25 -732.3370631607 -9.35D+01 1.43D-02 7.15D+01 53.0
d= 0,ls=0.5,diis 26 -739.3412209373 -7.00D+00 9.91D-03 4.64D+01 54.5
d= 0,ls=0.5,diis 27 -747.8053729068 -8.46D+00 1.42D-02 2.53D+01 56.4
d= 0,ls=0.5,diis 28 -744.8307885840 2.97D+00 4.23D-03 4.14D+01 58.3
d= 0,ls=0.5,diis 29 -746.1088868623 -1.28D+00 3.00D-03 3.26D+01 60.2
d= 0,ls=0.5,diis 30 -747.3614086787 -1.25D+00 3.36D-03 3.03D+01 62.2
Calculation failed to converge
------------------------------
And then at the end of the file:
For further details see manual section:
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
7:qmd_gradient: task_gradient:Received an Error in Communication
13:qmd_gradient: task_gradient:Received an Error in Communication
1:qmd_gradient: task_gradient:Received an Error in Communication
3:qmd_gradient: task_gradient:Received an Error in Communication
9:qmd_gradient: task_gradient:Received an Error in Communication
10:qmd_gradient: task_gradient:Received an Error in Communication
11:qmd_gradient: task_gradient:Received an Error in Communication
14:qmd_gradient: task_gradient:Received an Error in Communication
[i31:154004] 1 more process has sent help message help-mpi-api.txt / mpi-abort
[i31:154004] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Any help is appreciated. Also, sorry for the poor formatting!
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