From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Mon May 10 2010 - 07:51:53 CDT
Hi Ipsita,
Not having Tcl support will limit what you can do with the config
script. You can set only one parameter per line (without semicolon at
the end of the line). The error message also tells you that some
commands (e.g. "run") are not available. You can only request one
minimization, OR one MD run, with a single temperature, pressure
(etc.) setting. So yes, life is easier with Tcl enabled.
Jerome
PS: note to anyone with CVS commit rights who happens to be reading -
can you please commit the following:
RCS file: /namd/cvsroot/namd2/src/ParseOptions.C,v
retrieving revision 1.1022
diff -r1.1022 ParseOptions.C
841c841
< << "configuation file but were not needed" << "\n" << endi;
--- > << "configuration file but were not needed" << "\n" << endi; On 10 May 2010 13:11, ipsita basu <ibasu788_at_gmail.com> wrote: > Hi, > I have installed NAMD_2.7b2_Source for a linux ppc 64 machine > without TCL and FFTW as I am not able to install with TCL and FFTW. > Now when I am going to run a simulation script in that machine, it is > aborted giving error like this: > ERROR: in the configuration file are not allowed > ERROR: Could not understand units ';' in option 'LangevinPistonTarget > = 1.01325 ; > ERROR: Multiple definitions of 'fixedatoms' > ERROR: in the configuration file are not allowed > Warning: The following variables were set in the > Warning: configuation file but were not needed > Warning: langevinTemp > Warning: langevinDamping > Warning: langevinHydrogen > ERROR: The following variables were set in the > ERROR: configuration file but are NOT VALID > ERROR: run > ERROR: output > ERROR: minimize > FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE > [0] Stack Traceback: > [0] .CmiAbort+0x90 [0x1062222c] > [1] ._Z8NAMD_diePKc+0x64 [0x1011c320] > [2] ._ZN13SimParameters22initialize_config_dataEP10ConfigListRPc+0xec > [0x1051af58] > [3] ._ZN9NamdState14configListInitEP10ConfigList+0x24c [0x10493174] > [4] ._ZN9ScriptTcl3runEPc+0x104 [0x104fc184] > Whereas the same script is running well in other linux machine where > namd is installed with TCL and FFTW. > I would like to know is there anyone to help me. > > > Thanking You > > Ipsita > -- > Ipsita Basu > Research Fellow > c/o : Dr. Chaitali Mukhopadhyay > Rajabazar Science College > 92 APC Road > Kolkata - 700009 > >
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