Re:

From: Srijita Paul (srijitap91_at_gmail.com)
Date: Fri Feb 16 2018 - 06:42:56 CST

Hi,
Thanks Souvik, the problem is solved according to your suggestion. But now
I am geting another error -
ERROR: 'cutoff' is a required configuration option
ERROR: cutoff defines: local electrostatic and Vdw distance
ERROR: 'exclude' is a required configuration option
ERROR: exclude defines: Electrostatic and VDW exclusion policy
ERROR: 'outputname' is a required configuration option
ERROR: outputname defines: prefix for the final PDB position and velocity
filenames
FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE

while the normal_job.namd file already contains those informations and that
file already exists in the working directory.

On Tue, Feb 13, 2018 at 6:02 PM, Souvik Sinha <souvik.sinha893_at_gmail.com>
wrote:

> Hello
>
> For tcl inline comment, you have to use " ; " separator before the start
> of the comment. So in your main_job.conf, this correction may help:
>
> set num_runs 50000000 ; # (100ns job)
>
>
>
> Souvik
>
> On Tue, Feb 13, 2018 at 4:36 PM, Srijita Paul <srijitap91_at_gmail.com>
> 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
>>
>
>
>
> --
> Souvik Sinha
> Research Fellow
> Bioinformatics Centre (SGD LAB)
> Bose Institute
>
> Contact: 033 25693275
>


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