标题: nwchem6.6做SMD，CF3COO- in water，出现报错，unable to get ncenter:: -1 [打印本页] 作者Author: linjiaoshou 时间: 2025-5-15 15:06 标题: nwchem6.6做SMD，CF3COO- in water，出现报错，unable to get ncenter:: -1 脚本：
echo
title "SMD/M06-2X/6-31G(d) solvation free energy for CF3COO- in water"
scratch_dir ./scratch
permanent_dir ./perm
start
charge -1
geometry nocenter
C 0.512211 0.000000 -0.012117
C -1.061796 0.000000 -0.036672
O -1.547400 1.150225 -0.006609
O -1.547182 -1.150320 -0.006608
F 1.061911 1.087605 -0.610341
F 1.061963 -1.086426 -0.612313
F 0.993255 -0.001122 1.266928
symmetry c1
end
basis
* library 6-31G*
end
dft
XC m06-2x
end
cosmo
do_cosmo_smd true
solvent water
end
task dft energy
报错信息：
30:30:bq_rtdb_load unable to get ncenter:: -1
(rank:30 hostname:node25 pid:51457):ARMCI DASSERT fail. ../../ga-5.6.3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
13:13:bq_rtdb_load unable to get ncenter:: -1
(rank:13 hostname:node25 pid:51440):ARMCI DASSERT fail. ../../ga-5.6.3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
bq_rtdb_load unable to get ncenter 0
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current input line :
0:
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An error occured in the Runtime Database