error : during NPT simulation
satya
satyanaray... at gmail.com
Mon Sep 23 10:44:47 UTC 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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