I calculate CDFT of a moleculear of 62 atoms , fatal error in geom_calc_dihedral occured as follows
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internuclear dihedral angles
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center 1 | center 2 | center 3 | center 4 | degrees
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19 H | 1 C | 5 N | 2 C | 179.93
... ...
6 Pd | 7 N | 11 C | 5 N | 0.06
fatal error in geom_calc_dihedral
mbaxbc 5.950284209926354E-004
mcbxcd 13.9845127888136
a coordinates 15.2677959032440 9.000000000090243E-006
-8.999999999972690E-006
b coordinates 10.7583661605949 -1.699999999990976E-005
2.100000000002731E-005
c coordinates 7.13864542636145 -1.509999999999098E-004
1.130000000000273E-004
d coordinates 10.0988601606376 -3.03333667777368
2.39276801962222
angle abc 179.997911359031
angle bcd 52.5417216081486
angle abd 99.6877275510057
angle acd 52.5405723513803
please report this data to:
nwchem-users@emsl.pnl.gov
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geom_print_dih:geom_calc_dih death 911
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current input line :
106: task dft optimize
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There is an error related to the specified geometry
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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:geom_print_dih:geom_calc_dih death:: 911
(rank:0 hostname:linux-qji0 pid:11367):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Does anybody help me?
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