From: SYEDA SABIHA SULTANA LUBNA . (p20190061_at_hyderabad.bits-pilani.ac.in)
Date: Sat Oct 30 2021 - 02:02:39 CDT
Hi,
Can someone help me in understanding why I am getting this error message?
This is when i am trying to run my FEP calculation on centose 8 version.
where as the same script is working on ubuntu 20 version.
Info: Based on Charm++/Converse 61002 for
charmpp-6.10.2-rcdhh4jp7pfjtdz5hragsqhs5elcvieh
Info: Built Mon Jan 11 20:27:40 IST 2021 by root on sharanga
Info: 1 NAMD 2.14 linux-x86_64-netlrts 64 node4 2032
Info: Running on 64 processors, 1 nodes, 1 physical nodes.
Info: CPU topology information available.
Info: Charm++/Converse parallel runtime startup completed at 0.0428052 s
CkLoopLib is used in SMP with simple dynamic scheduling (converse-level
notification)
Info: 4681.57 MB of memory in use based on /proc/self/stat
Info: Configuration file is rest-01.namd
Info: Working in the current directory /home/debashreeb/FEP_complex
Info: Sourcing fep.tcl
Warning: Couldn't parse line 105 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 117 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 124 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 137 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 138 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 238 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 246 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 247 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 258 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 271 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 276 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 277 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 278 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 281 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 294 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 297 in configuration file fep.tcl. The line
was: }
Warning: Couldn't parse line 299 in configuration file fep.tcl. The line
was: }
ERROR: Expecting value and optional units for option 'langevinTemp'
ERROR: Multiple definitions of 'alchLambda'
ERROR: in the configuration file are not allowed
ERROR: Expecting value and optional units for option 'alchLambda'
ERROR: Multiple definitions of 'alchLambda2'
ERROR: in the configuration file are not allowed
ERROR: Expecting value and optional units for option 'alchLambda2'
ERROR: Multiple definitions of 'alchLambdaIDWS'
ERROR: in the configuration file are not allowed
ERROR: Expecting value and optional units for option 'alchLambdaIDWS'
ERROR: Expecting value and optional units for option 'LangevinPistonTemp'
ERROR: 'LangevinPistonTemp' was set to 0 but it should be positive
ERROR: Multiple definitions of 'firsttimestep'
ERROR: in the configuration file are not allowed
ERROR: The following variables were set in the
ERROR: configuration file but are NOT VALID
ERROR: runFEP
ERROR: runTIlist
ERROR: reinitvels
ERROR: minimize
ERROR: return
ERROR: lappend
ERROR: while
ERROR: }
ERROR: runFEPlist
ERROR: incr
ERROR: run
ERROR: $win
ERROR: print
ERROR: foreach
ERROR: if
Thanks for the help.
-- The information contained in this electronic communication is intended solely for the individual(s) or entity to which it is addressed. It may contain proprietary, confidential and/or legally privileged information. Any review, retransmission, dissemination, printing, copying or other use of, or taking any action in reliance on the contents of this information by person(s) or entities other than the intended recipient is strictly prohibited and may be unlawful. If you have received this communication in error, please notify us by responding to this email or telephone and immediately and permanently delete all copies of this message and any attachments from your system(s). The contents of this message do not necessarily represent the views or policies of BITS Pilani.
This archive was generated by hypermail 2.1.6 : Fri Dec 31 2021 - 23:17:12 CST