From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Tue Feb 13 2018 - 13:41:42 CST
Hi Srijita,
Try putting a semicolon in between the 10000 and the pound/hashtag sign.
The Tcl interpreter built into NAMD sometimes seems to not like comments
on the same line as a command. You are also running 5000*50000000 steps,
equivalent to 500 microseconds, not 100ns as is suggested by the comment
in the file you attached. The number of runs multiplied by the steps per
run dictates the total number of steps taken.
-Josh
On 02/13/2018 04:12 AM, Srijita Paul wrote:
> Hi,
>
> I am trying to start REMD in NAMD. After executing the job I am
> getting such type of error
> /cm/local/apps/slurm/var/spool/job189102/slurm_script: line 15:
> file##: command not found
> ------- Partition 8 Processor 0 Exiting: Called CmiAbort ------
> Reason: REPLICA 8 FATAL ERROR: wrong # args: should be "set varName
> ?newValue?"
> while executing
> "set num_runs 10000 # (20ns job)"
> (file "main_job.conf" line 6)
> My configuration files are attached here. Is there any problem in
> configuration file or it is a problem in MPI script file?
>
>
> Thank you
> Srijita
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:20:51 CST