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