MD calculation water on Pt
Sergey Doronin
sedo... at gmail.com
Thu Nov 12 19:56:49 UTC 2015
Hi, dear colleagues
Last weeks I started MD calculation of Pt+H2O system. Water was presented
by SPC model, Pt-H2O described by Siepmann-Sprik type potential (parameters
of potential were taken from J.I. Siepmann and M.Sprik // J.Chem.Phys. Vol.
102, No. 1, 1995).
Unfortunately all calculations are terminated as:
(file *Pt111_1586H2O_Test1*)
*ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-31.736442138935644*
* Centre of mass motion (COM): x =
-0.0000001751*
* y =
0.0000000386*
* z =
-0.0000002641*
* ********************************************************************************
* ENSEMBLE TYPE
= NVT*
* STEP NUMBER
= 4210*
* TIME [fs] =
421.000000*
* CONSERVED QUANTITY [hartree] =
0.132931078387E+04*
* INSTANTANEOUS
AVERAGES*
* CPU TIME [s] =
0.97 1.01*
* ENERGY DRIFT PER ATOM [K] = 0.746520229520E+05
0.483172888277E+05*
* POTENTIAL ENERGY[hartree] = -0.317364421389E+02
-0.305625006633E+02*
* KINETIC ENERGY [hartree] = 0.294647664771E+01
0.450202835322E+01*
* TEMPERATURE [K] = 195.611
298.881*
* ********************************************************************************
* MM DIPOLE [BERRY PHASE](A.U.)| -5.474236 -7.277890
-24.581328*
* MM DIPOLE [BERRY PHASE](Debye)| -13.914119 -18.498550
-62.479498*
* MM DIPOLE [BERRY PHASE] DERIVATIVE(A.U.)| -0.011981 -0.010334
0.009710*
* ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
8772.964220420968559*
* Centre of mass motion (COM): x =
-0.0000010184*
* y =
0.0000002238*
* z =
-0.0000015332*
* ********************************************************
* *** ERROR in siep_Phi_ij (MODULE manybody_siepmann) ****
* ********************************************************
* *** Error in Siepmann-Sprik part: too many H atoms ****
* *** Program stopped at line number 338 of MODULE manybody_siepmann ****
or sometimes (file *Pt111_1586H2O_Test2*) terminated as
*Centre of mass motion (COM): x =
-0.0000000528*
* y =
-0.0000000109*
* z =
-0.0000001862*
* MM DIPOLE [BERRY PHASE](A.U.)| -6.717544 2.821496
-3.847367*
* MM DIPOLE [BERRY PHASE](Debye)| -17.074293 7.171526
-9.779030*
* MM DIPOLE [BERRY PHASE] DERIVATIVE(A.U.)| -0.002798 -0.008723
0.005970*
* ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-31.096110069961611*
* Centre of mass motion (COM): x =
-0.0000000505*
* y =
-0.0000000105*
* z =
-0.0000001776*
* MM DIPOLE [BERRY PHASE](A.U.)| -6.729504 2.834566
-3.852281*
* MM DIPOLE [BERRY PHASE](Debye)| -17.104691 7.204748
-9.791520*
* MM DIPOLE [BERRY PHASE] DERIVATIVE(A.U.)| -0.002638 -0.008331
0.005670*
* ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
96420902.412601232528687*
* ***********************************************************************
* ***********************************************************************
* *** 22:43:43 ERRORL3 in thermostat_utils:communication_thermo_low1 ****
* *** processor 0 :: err=-300 condition FAILED at line 1877 ****
* ***********************************************************************
* ***********************************************************************
I’ve varied the basic parameters to solve the problem: time steps,
temperature, type and parameters of thermostat, Pt-O potential in &genpot
section and etc. But all manipulation doesn’t give anything. Anyway, each
task has a jump of energy at last iteration. A network also doesn’t have
any information.
Can anyone please help me to solve this problem? Maybe someone work with
Siepmann potential?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151112/03245d0f/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt111_1586H2O_Test1.out
Type: application/octet-stream
Size: 3864838 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151112/03245d0f/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt111_1586H2O_Test1-1.ener
Type: application/octet-stream
Size: 11266 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151112/03245d0f/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt111_1586H2O_Test1.inp
Type: chemical/x-gamess-input
Size: 256252 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151112/03245d0f/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt111_1586H2O_Test2.out
Type: application/octet-stream
Size: 1631244 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151112/03245d0f/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt111_1586H2O_Test2-1.ener
Type: application/octet-stream
Size: 3537 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151112/03245d0f/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt111_1586H2O_Test2.inp
Type: chemical/x-gamess-input
Size: 256225 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151112/03245d0f/attachment-0001.inp>
More information about the CP2K-user
mailing list