[Thu Jul 13 09:34:29 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir0/318/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 atm Stage 2: This LAMMPS calculation has 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/318/pcff+.frc) Current system formula: O1000H2000 (OH2) The nonbond terms are handled with a simple cutoff at 9.5 Angstrom. The long-range van der Waals interactions are included via tail corrections. Stage 2.2: Minimize using conjugate gradients and linesearch fast Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.05 Maximum number of iterations: 1000 Maximum number of force evaluations: 10000 Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.2 K Stage 2.5: NVT integration for 2 ns with a timestep of 1 fs T is 298.2 K Stage 2.6: 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 atm Stage 2: This LAMMPS calculation has 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/318/pcff+.frc) Current system formula: O1000H2000 (OH2) The nonbond terms are handled with a simple cutoff at 9.5 Angstrom. The long-range van der Waals interactions are included via tail corrections. Stage 2.2: Minimize using conjugate gradients and linesearch fast Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.05 Maximum number of iterations: 1000 Maximum number of force evaluations: 10000 Note: 2.2_Minimization.out contains warning messages from LAMMPS - examine this file for additional information. The minimization finished after 1000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 1000 Initial Fmax: 4279.3 kJ/mol/Ang Fmax: 27.8 kJ/mol/Ang Initial Frms: 416.1 kJ/mol/Ang Frms: 5.9 kJ/mol/Ang P: -4619.6 atm V: 29915.1 Ang^3 rho: 1.0000 g/mL Sxx: 5477.9 atm Syy: 1987.1 atm Szz: 6393.8 atm Syz: -140.1 atm Sxz: 850.4 atm Sxy: -1943.8 atm Initial Epot: 64250.8 kJ/mol Epot: -39565.1 kJ/mol a: 31.0430 Ang b: 31.0430 Ang c: 31.0430 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: 0.0 kJ/mol/Ang sum_fy: 0.0 kJ/mol/Ang sum_fz: 0.0 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs P is 1 atm with cell constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.55 +/- 0.12 K 0 0.0% P: 0 +/- 36 atm 0 0.0% V: 26823 +/- 42 Ang^3 7000 70.0% rho: 1.1153 +/- 0.0017 g/mL 7000 70.0% Etotal: -31230 +/- 990 kJ/mol 3000 30.0% a: 29.934 +/- 0.016 Ang 7000 70.0% b: 29.934 +/- 0.016 Ang 7000 70.0% c: 29.934 +/- 0.016 Ang 7000 70.0% alpha: 90.00022 +/- 0 degree 0 0.0% beta: 90.00022 +/- 0 degree 0 0.0% gamma: 90.00022 +/- 0 degree 0 0.0% Epot: -38670 +/- 990 kJ/mol 3000 30.0% Ekin: 7443.2 +/- 3.1 kJ/mol 0 0.0% Evdw: 10960 +/- 150 kJ/mol 3000 30.0% Ecoul: -49600 +/- 1100 kJ/mol 3000 30.0% Sxx: -370 +/- 480 atm 1000 10.0% Syy: -170 +/- 560 atm 0 0.0% Szz: 600 +/- 380 atm 1000 10.0% Syz: -100 +/- 310 atm 0 0.0% Sxz: 370 +/- 560 atm 0 0.0% Sxy: 280 +/- 380 atm 0 0.0% Stage 2.5: 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: 298.59 +/- 0.12 K 0 0.0% P: -1080 +/- 380 atm 0 0.0% V: 26763.9 +/- 5.7e-10 Ang^3 0 0.0% rho: 1.11774 +/- 0 g/mL 0 0.0% Etotal: -38200 +/- 2300 kJ/mol 0 0.0% Epot: -45700 +/- 2300 kJ/mol 0 0.0% Ekin: 7444.1 +/- 3.1 kJ/mol 0 0.0% Evdw: 11265 +/- 89 kJ/mol 0 0.0% Ecoul: -57000 +/- 2400 kJ/mol 0 0.0% Sxx: 1350 +/- 440 atm 0 0.0% Syy: 1470 +/- 460 atm 1000 10.0% Szz: 600 +/- 570 atm 0 0.0% Syz: -320 +/- 610 atm 0 0.0% Sxz: 340 +/- 180 atm 0 0.0% Sxy: 110 +/- 350 atm 0 0.0% Stage 2.6: 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: 298.606 +/- 0.1 K 0 0.0% P: -390 +/- 540 atm 2000 20.0% V: 26763.9 +/- 5.7e-10 Ang^3 0 0.0% rho: 1.11774 +/- 0 g/mL 0 0.0% Etotal: -36200 +/- 3000 kJ/mol 2000 20.0% Epot: -43700 +/- 3000 kJ/mol 2000 20.0% Ekin: 7444.5 +/- 2.5 kJ/mol 0 0.0% Evdw: 11523 +/- 76 kJ/mol 0 0.0% Ecoul: -55700 +/- 2900 kJ/mol 1000 10.0% Sxx: 650 +/- 370 atm 0 0.0% Syy: 1020 +/- 670 atm 2000 20.0% Szz: -150 +/- 740 atm 0 0.0% Syz: 210 +/- 360 atm 0 0.0% Sxz: 320 +/- 250 atm 0 0.0% Sxy: -40 +/- 230 atm 0 0.0% Surface_Tension: 176 +/- 52 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 29.91 Angstroms (and the x and y directions are 29.91 and 29.91 Angstroms respectively). LAMMPS stage successfully completed on 32 core(s) on Thu 13 July 2023 at 12:06:03 CST after 9088 s (2:31:28) Entire job completed on Thu 13 July 2023 at 12:06:03 CST after 9088 s (2:31:28) and running 1 tasks.