FATAL ERROR: Error running command for QM forces calculation

From: 辛志宏 (xzhfood_at_njau.edu.cn)
Date: Sun Sep 13 2020 - 07:52:13 CDT

Dear all,
I came across an error at 100 step when I am runing a QM/MM calcultaion as follows:
.........................................
ERROR: Atom 1450 velocity is 44316.2 -3353.86 6839.1 (limit is 24000, atom 353 of 1140 on patch 12 pe 2)
ERROR: Atom 1452 velocity is -45752.6 3605.38 -6493.9 (limit is 24000, atom 355 of 1140 on patch 12 pe 2)
ERROR: Atoms moving too fast; simulation has become unstable (2 atoms on patch 12 pe 2).

I setup a sub-program according to the Ostrowska'suggestion,

sub program
set list {{2} {1} {0.5} {0.1}}
foreach i $list {
   set ck $i
   constraintScaling $ck
   minimize 100
}

maim program
.....................
# Number of steps in the QM/MM simulation.

source YZZ-QM-MM-minization.conf

run 2000

but a new error occured when it run at 392 step

WRITING COORDINATES TO DCD FILE YZZ-QM-min-out.dcd AT STEP 392
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR:
 Error running command for QM forces calculation.

FATAL ERROR: Error running command for QM forces calculation.

How to fix the issue? Any suggestion will be much appreciate.

Zhihong Xin



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