From: Faisal, H M Nasrullah (hmnasrullah.faisal_at_ndsu.edu)
Date: Thu Oct 29 2020 - 17:02:44 CDT
________________________________
From: Faisal, H M Nasrullah
Sent: Wednesday, October 28, 2020 9:44 AM
To: namd_at_ks.uiuc.edu <namd_at_ks.uiuc.edu>
Cc: NAMD list <namd-l_at_ks.uiuc.edu>; owner-namd-l_at_ks.uiuc.edu <owner-namd-l_at_ks.uiuc.edu>
Subject: model with TIP4 water minimization getting crashed every time
Hi all,
I am trying to minimize a clay model with TIP4 water. But every time my simulation is getting crashed.
In the log file I am getting this error message
LINE MINIMIZER REDUCING GRADIENT FROM nan TO nan
[0] Stack Traceback:
[4] Stack Traceback:
[4:0] [0xf89027]
[4:1] [0xb031c6]
[0:0] [0xf89027]
[0:1] [0xb031c6]
[0:2] [0x10853ce]
[0:3] [0x11a8f67]
[0:4] [0x1320ba5]
[0:5] [0x101d769]
[0:6] TclInvokeStringCommand+0x88 [0x1371e88]
[0:7] [0x1374aa7]
[0:8] [0x1375ec2]
[0:9] [0x13766e6]
[0:10] [0x13d8891]
[0:11] [0x13d8a4e]
[0:12] [0x1019da0]
[0:13] [0x50fc71]
[0:14] __libc_start_main+0xf5 [0x2aaaab930545]
[0:15] _ZNSt8ios_base4InitD1Ev+0x49 [0x40e4e9]
At the same time, In another generated file I am getting another error message:
------------- Processor 0 Exiting: Caught Signal ------------
Signal: segmentation violation
Suggestion: Try running with '++debug', or linking with '-memory paranoid' (memory paranoid requires '+netpoll' at runtime).
------------- Processor 4 Exiting: Caught Signal ------------
Signal: segmentation violation
Suggestion: Try running with '++debug', or linking with '-memory paranoid' (memory paranoid requires '+netpoll' at runtime).
Fatal error on PE 0> segmentation violation
I have gone through the structure. There is no possibility of nuclear crashes as the same model is working TIP3 water. I have also checked the coordinates of TIP4 water very carefully. I am really stuck here. Could anybody give me some insight?
Thanks in advance.
Faisal
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