<div dir="ltr">Hi, dear colleagues<o:p></o:p> 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).<o:p></o:p> Unfortunately all calculations are terminated as:<o:p></o:p> (file Pt111_1586H2O_Test1) ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -31.736442138935644<o:p></o:p> <o:p> </o:p> <o:p> </o:p> Centre of mass motion (COM): x = -0.0000001751<o:p></o:p> y = 0.0000000386<o:p></o:p> z = -0.0000002641<o:p></o:p> <o:p> </o:p> *******************************************************************************<o:p></o:p> ENSEMBLE TYPE = NVT<o:p></o:p> STEP NUMBER = 4210<o:p></o:p> TIME [fs] = 421.000000<o:p></o:p> CONSERVED QUANTITY [hartree] = 0.132931078387E+04<o:p></o:p> <o:p> </o:p> INSTANTANEOUS AVERAGES<o:p></o:p> CPU TIME [s] = 0.97 1.01<o:p></o:p> ENERGY DRIFT PER ATOM [K] = 0.746520229520E+05 0.483172888277E+05<o:p></o:p> POTENTIAL ENERGY[hartree] = -0.317364421389E+02 -0.305625006633E+02<o:p></o:p> KINETIC ENERGY [hartree] = 0.294647664771E+01 0.450202835322E+01<o:p></o:p> TEMPERATURE [K] = 195.611 298.881<o:p></o:p> *******************************************************************************<o:p></o:p> <o:p> </o:p> MM DIPOLE [BERRY PHASE](A.U.)| -5.474236 -7.277890 -24.581328<o:p></o:p> MM DIPOLE [BERRY PHASE](Debye)| -13.914119 -18.498550 -62.479498<o:p></o:p> MM DIPOLE [BERRY PHASE] DERIVATIVE(A.U.)| -0.011981 -0.010334 0.009710<o:p></o:p> <o:p> </o:p> ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 8772.964220420968559<o:p></o:p> <o:p> </o:p> <o:p> </o:p> Centre of mass motion (COM): x = -0.0000010184<o:p></o:p> y = 0.0000002238<o:p></o:p> z = -0.0000015332<o:p></o:p> <o:p> </o:p> <o:p> </o:p> <o:p> </o:p> *******************************************************<o:p></o:p> *** ERROR in siep_Phi_ij (MODULE manybody_siepmann) ***<o:p></o:p> *******************************************************<o:p></o:p> <o:p> </o:p> *** Error in Siepmann-Sprik part: too many H atoms ***<o:p></o:p> <o:p> </o:p> *** Program stopped at line number 338 of MODULE manybody_siepmann ***<o:p></o:p> or sometimes (file Pt111_1586H2O_Test2) terminated as<o:p></o:p><o:p> </o:p>Centre of mass motion (COM): x = -0.0000000528<o:p></o:p> y = -0.0000000109<o:p></o:p> z = -0.0000001862<o:p></o:p> MM DIPOLE [BERRY PHASE](A.U.)| -6.717544 2.821496 -3.847367<o:p></o:p> MM DIPOLE [BERRY PHASE](Debye)| -17.074293 7.171526 -9.779030<o:p></o:p> MM DIPOLE [BERRY PHASE] DERIVATIVE(A.U.)| -0.002798 -0.008723 0.005970<o:p></o:p><o:p> </o:p> ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -31.096110069961611<o:p></o:p><o:p> </o:p><o:p> </o:p> Centre of mass motion (COM): x = -0.0000000505<o:p></o:p> y = -0.0000000105<o:p></o:p> z = -0.0000001776<o:p></o:p> MM DIPOLE [BERRY PHASE](A.U.)| -6.729504 2.834566 -3.852281<o:p></o:p> MM DIPOLE [BERRY PHASE](Debye)| -17.104691 7.204748 -9.791520<o:p></o:p> MM DIPOLE [BERRY PHASE] DERIVATIVE(A.U.)| -0.002638 -0.008331 0.005670<o:p></o:p><o:p> </o:p> ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 96420902.412601232528687<o:p></o:p><o:p> </o:p><o:p> </o:p> **********************************************************************<o:p></o:p> **********************************************************************<o:p></o:p> *** 22:43:43 ERRORL3 in thermostat_utils:communication_thermo_low1 ***<o:p></o:p> *** processor 0 :: err=-300 condition FAILED at line 1877 ***<o:p></o:p> **********************************************************************<o:p></o:p> **********************************************************************<o:p></o:p> <o:p> </o:p> <o:p> </o:p>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.<o:p></o:p> <o:p> </o:p> Can anyone please help me to solve this problem? Maybe someone work with Siepmann potential?<o:p></o:p></div>