[gmx-users] extending PMF

[Rebeca García Fandiño]

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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