error : during NPT simulation

satya satyanaray... at gmail.com
Mon Sep 23 12:44:47 CEST 2013


Hi,
  I am performing NPT simulations for periodic system. Calculations had 
terminated after 5 MD runs. It displayed error as follows: 
 
 *** 15:51:55 ERRORL3 in thermostat_utils:communication_thermo_low1 ***
 *** processor 0  :: err=-300 condition FAILED at line 1877         ***
 
System energies are:
 
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
 -7813.110428731847605
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
 -7813.095863475370606
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
 -7813.041441177719207
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
 -7812.690468241983581
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
 -7805.323597671352218
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
 -7660.983699391561458
 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           
 -8324.938935873122318
I found barostat temperature going on increasing:

 BAROSTAT TEMP[K]             =          0.214256751812E+03   
0.214256751812E+03
 BAROSTAT TEMP[K]             =          0.858960883736E+03   
0.536608817774E+03
 BAROSTAT TEMP[K]             =          0.201349929027E+05   
0.706940351276E+04
 BAROSTAT TEMP[K]             =          0.240108654447E+06   
0.653292162464E+05
 BAROSTAT TEMP[K]             =          0.218578079197E+08   
0.442382495693E+07

I enclosed corresponding input file also.  Could you please explain, 
reasons for this error.

Thank you..


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