Hello,
I am trying to extend a PMF calculation (Umbrella Sampling calculation). In
first place I used tpbconv:
tpbconv -s umbrella_3.tpr -o umbrella_3b.tpr -extend 1000
And then I run it using mdrun:
mdrun -s umbrella_3b.tpr -cpi umbrella_3.cpt -pf pullf-umbrella_3.xvg -px
pullx-umbrella_3.xvg -append
I got the following error:
.....................................
(...)
Reading file umbrella_3b.tpr, VERSION 4.0.7 (single precision)
Reading checkpoint file umbrella_3.cpt generated: Fri Jul 1 00:18:26
2011tpbconv -s umbrella_3.tpr -o umbrella_3b.tpr -extend 1000
-------------------------------------------------------
Program mdrun, VERSION 4.0.7
Source code file: checkpoint.c, line: 1261
Fatal error:
Truncation of file umbrella_3.trr failed.
-------------------------------------------------------
"set: No match." (tcsh)
Error on node 0, will try to stop all the nodes
Halting parallel program mdrun on CPU 0 out of 8
gcq#269: "set: No match." (tcsh)
.......................................
Do I need the *trr files for extending the simulation. In a normal calculation,
the *cpt is enough for extending a simulation. Is any difference for the PMF
calculations?
Thanks a lot in advance.
Best wishes,
Dr. Rebeca Garcia
Santiago de Compostela University
Spain
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