From: Raul Araya (arayasecchi_at_gmail.com)
Date: Tue Jan 03 2017 - 14:22:09 CST
Hi,
While trying to run NAMD 2.12b1 for CRAY-XE-ugni-smp-BlueWaters-memopt I
got the following error:
ERROR: 'consAtomListFile' is a required configuration option
ERROR: when 'constraints' is set
ERROR: consAtomListFile defines: the text input file for constrained
atoms used for parallel input IO
Reason: FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE
ERROR: The following variables were set in the
ERROR: configuration file but are NOT VALID
ERROR: conskcol
ERROR: conskfile
ERROR: consref
The run was a standard minimization and constrained equilibration
simulation, and according to the NAMD 2.12b1 user guide there has been no
change in the way we declare constraints (constraints on, conskcol,
conskfile, consref, etc), so I do not understand what is the problem. I
executed the same config file with an older runbatch file using NAMD2.12
CRAY-XE-ugni-smp-BlueWaters-CUDA and had no problem.
I do not understand what could be the problem
Thanks,
------------------------------------------
Raul R. Araya-Secchi, PhD
Sotomayor Lab
712 Bio. Sciences Building
484 W. 12th Ave
Columbus, Ohio 43210
(614) 688-2068 (lab/office)
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