From: 辛志宏 (xzhfood_at_njau.edu.cn)
Date: Mon Sep 21 2020 - 01:21:20 CDT
Dear all,
I came across an error when I am running a QM/MM minimization as follow, Namd works fine until the 136 step (200 step for the total step)
How to fix the issue? I will be much appreciate for any suggestion or solution.
Thank you in advance.
........................................
MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS
LINE MINIMIZER REDUCING GRADIENT FROM 2.80221e+08 TO 280221
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[37437,1],22]
Exit code: 125
--------------------------------------------------------------------------
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run
QMENERGY: 136 1.0000 -2167711.8656 -2166887.0763
Info: Writing QM charge output at step 136
Info: Writing QM position output at step 136
PRESSURE: 136 -6.89208e+06 154558 306939 -168241 -7.05898e+06 -85652.5 -72465.5 -13719.5 -7.49243e+06
GPRESSURE: 136 -6.91341e+06 153886 306592 -168106 -7.08112e+06 -85584.6 -70993.7 -13420.5 -7.51638e+06
TIMING: 136 CPU: 39.5834, 0.338856/step Wall: 52779.9, 1557.05/step, 27.681 hours remaining, 1195.968750 MB of memory in use.
ENERGY: 136 13482.5377 24604.0001 2796.7135 361.8813 -44400.5306 141710.0917 43257911.4941 -2166887.0763 0.0000 41229579.1115 0.0000 41229579.1115 41229579.1115 0.0000 -7147828.6948 -7170304.1504 288558.9619 -7147828.6948 -7170304.1504
MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS
LINE MINIMIZER REDUCING GRADIENT FROM 2.79724e+08 TO 279724
FATAL ERROR: Error running command for QM forces calculation.
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Error running command for QM forces calculation.
Zhihong XIn
college of Food Science and Technonlogy
Nanjing Agricultural UnIversity
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