./Job.out output for 781: H2O-compress hou-nvt1ns-st2ns
Status: finished[Sat May 04 14:16:49 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/781/pcff+.frc md5 sum: 271FB553B535FE0449E31A6F8A0898D3 MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 2 stages #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar Stage 2: This LAMMPS calculation has 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/781/pcff+.frc) Current system formula: O2200H4400 (OH2) The nonbond terms are handled with a cutoff at 12 Angstrom. The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001. The long-range van der Waals interactions are included via tail corrections. Stage 2.2: Set the velocities for 298.2 K Stage 2.3: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Stage 2.4: Surface tension calculation using NVT integration for 2 ns with a timestep of 1 fs, T is 298.2 K #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar Stage 2: This LAMMPS calculation has 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/781/pcff+.frc) Current system formula: O2200H4400 (OH2) The nonbond terms are handled with a cutoff at 12 Angstrom. The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001. The long-range van der Waals interactions are included via tail corrections. Stage 2.2: Set the velocities for 298.2 K Stage 2.3: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 1000000.0 fs T: 298.161 +/- 0.089 K 0 0.0% P: -91 +/- 2.6 atm 0 0.0% V: 200895 +/- 0 Ang^3 0 0.0% rho: 0.3276 +/- 0 g/mL 0 0.0% Etotal: -80232 +/- 20 kJ/mol 0 0.0% Epot: -96590 +/- 17 kJ/mol 0 0.0% Ekin: 16358 +/- 4.9 kJ/mol 0 0.0% Evdw: 23405 +/- 19 kJ/mol 0 0.0% Ecoul: -119995 +/- 33 kJ/mol 0 0.0% Sxx: 122.1 +/- 4.1 atm 0 0.0% Syy: 122.4 +/- 4.1 atm 0 0.0% Szz: 28.6 +/- 2 atm 0 0.0% Syz: 0.82 +/- 0.76 atm 0 0.0% Sxz: -0.7 +/- 1 atm 0 0.0% Sxy: -1.2 +/- 1.6 atm 0 0.0% Stage 2.4: Surface tension calculation using NVT integration for 2 ns with a timestep of 1 fs, T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.158 +/- 0.072 K 0 0.0% P: -92.5 +/- 1.4 atm 0 0.0% V: 200895 +/- 0 Ang^3 0 0.0% rho: 0.3276 +/- 0 g/mL 0 0.0% Etotal: -80213 +/- 13 kJ/mol 0 0.0% Epot: -96570 +/- 13 kJ/mol 0 0.0% Ekin: 16357.9 +/- 4 kJ/mol 0 0.0% Evdw: 23400.2 +/- 8.3 kJ/mol 0 0.0% Ecoul: -119971 +/- 18 kJ/mol 0 0.0% Sxx: 125.9 +/- 2.1 atm 0 0.0% Syy: 123.7 +/- 2.5 atm 0 0.0% Szz: 27.9 +/- 2.2 atm 0 0.0% Syz: 0.3 +/- 1.4 atm 0 0.0% Sxz: 0 +/- 1.5 atm 0 0.0% Sxy: 0.6 +/- 2.3 atm 0 0.0% Surface_Tension: 60.4 +/- 1.4 mN/m 0 0.0% Surface Tension Note: the surface tension calculation assumes that the slab model is oriented perpendicularly to the z simulation direction. For the current system the z direction is 123 Angstroms (and the x and y directions are 40.41 and 40.41 Angstroms respectively). LAMMPS stage successfully completed on 8 core(s) on Sun 05 May 2024 at 23:09:39 CST after 118362 s (32:52:42) Entire job completed on Sun 05 May 2024 at 23:09:39 CST after 118362 s (32:52:42) and running 1 tasks.