[Thu Nov 09 11:14:59 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/671/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 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/671/pcff+.frc) Current system formula: K6Li14Mg240S27Cl446O2807H5398 (K6Li14Mg240S27Cl446O2807H5398) 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: 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: 3000 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 bar with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed 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: Custom code -- Custom code reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 all nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 all adf 200 4 6 6 0 2.6 0 2.6 fix ad1 all ave/time 1 10000 10000 c_myADF1\[*\] file tmp1.adf mode vector compute myADF3 all adf 200 3 6 6 0 3.6 0 3.6 fix ad3 all ave/time 1 10000 10000 c_myADF3\[*\] file tmp3.adf mode vector compute myADF4 all adf 200 5 6 6 0 2.7 0 2.7 fix ad4 all ave/time 1 10000 10000 c_myADF4\[*\] file tmp4.adf mode vector compute myADF5 all adf 200 1 6 6 0 3.9 0 3.9 fix ad5 all ave/time 1 10000 10000 c_myADF5\[*\] file tmp5.adf mode vector compute myADF6 all adf 200 8 6 6 0 4.8 0 4.8 fix ad6 all ave/time 1 10000 10000 c_myADF6\[*\] file tmp6.adf mode vector timestep 1 run 10000 unfix 1 unfix ad1 unfix ad3 unfix ad4 unfix ad5 unfix ad6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar 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/dir500/671/pcff+.frc) Current system formula: K6Li14Mg240S27Cl446O2807H5398 (K6Li14Mg240S27Cl446O2807H5398) 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: 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: 3000 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 35 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 35 Initial Fmax: 19504.4 kJ/mol/Ang Fmax: 21169.3 kJ/mol/Ang Initial Frms: 1126.6 kJ/mol/Ang Frms: 323.8 kJ/mol/Ang P: 14481.2 atm V: 91446.3 Ang^3 rho: 1.3291 g/mL Sxx: -13422.1 atm Syy: -14644.0 atm Szz: -15377.6 atm Syz: 728.0 atm Sxz: -63.1 atm Sxy: -1357.9 atm Initial Epot: 358913.7 kJ/mol Epot: -623423.2 kJ/mol a: 45.4020 Ang b: 32.1502 Ang c: 62.6480 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 bar with cell dimensions 'a' 'b' 'alpha' 'beta' 'gamma' fixed, others relaxed T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 2000000.0 fs T: 298.31 +/- 0.14 K 0 0.0% P: -7 +/- 26 atm 0 0.0% V: 96788 +/- 61 Ang^3 0 0.0% rho: 1.25577 +/- 0.00078 g/mL 0 0.0% Etotal: -712310 +/- 170 kJ/mol 0 0.0% a: 45.402 +/- 0 Ang 0 0.0% b: 32.1502 +/- 0 Ang 0 0.0% c: 66.308 +/- 0.042 Ang 0 0.0% 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: -735510 +/- 160 kJ/mol 0 0.0% Ekin: 23208 +/- 11 kJ/mol 0 0.0% Evdw: 96040 +/- 61 kJ/mol 0 0.0% Ecoul: -832070 +/- 200 kJ/mol 0 0.0% Sxx: -13 +/- 33 atm 0 0.0% Syy: 32 +/- 44 atm 0 0.0% Szz: 1 +/- 11 atm 0 0.0% Syz: -6 +/- 23 atm 0 0.0% Sxz: 12 +/- 20 atm 0 0.0% Sxy: -12 +/- 13 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: 298.202 +/- 0.041 K 0 0.0% P: -198 +/- 23 atm 0 0.0% V: 97113 +/- 0 Ang^3 0 0.0% rho: 1.25155 +/- 0 g/mL 0 0.0% Etotal: -712419 +/- 58 kJ/mol 0 0.0% Epot: -735619 +/- 59 kJ/mol 0 0.0% Ekin: 23199.7 +/- 3.2 kJ/mol 0 0.0% Evdw: 95758 +/- 45 kJ/mol 0 0.0% Ecoul: -831817 +/- 68 kJ/mol 0 0.0% Sxx: 194 +/- 38 atm 0 0.0% Syy: 193 +/- 27 atm 0 0.0% Szz: 206 +/- 22 atm 0 0.0% Syz: -4 +/- 15 atm 0 0.0% Sxz: 0 +/- 12 atm 0 0.0% Sxy: 0 +/- 17 atm 0 0.0% Stage 2.6: Custom code -- Custom code reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 all nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 all adf 200 4 6 6 0 2.6 0 2.6 fix ad1 all ave/time 1 10000 10000 c_myADF1\[*\] file tmp1.adf mode vector compute myADF3 all adf 200 3 6 6 0 3.6 0 3.6 fix ad3 all ave/time 1 10000 10000 c_myADF3\[*\] file tmp3.adf mode vector compute myADF4 all adf 200 5 6 6 0 2.7 0 2.7 fix ad4 all ave/time 1 10000 10000 c_myADF4\[*\] file tmp4.adf mode vector compute myADF5 all adf 200 1 6 6 0 3.9 0 3.9 fix ad5 all ave/time 1 10000 10000 c_myADF5\[*\] file tmp5.adf mode vector compute myADF6 all adf 200 8 6 6 0 4.8 0 4.8 fix ad6 all ave/time 1 10000 10000 c_myADF6\[*\] file tmp6.adf mode vector timestep 1 run 10000 unfix 1 unfix ad1 unfix ad3 unfix ad4 unfix ad5 unfix ad6 LAMMPS stage successfully completed on 16 core(s) on Thu 09 November 2023 at 23:27:24 CST after 43939 s (12:12:19) Entire job completed on Thu 09 November 2023 at 23:27:24 CST after 43939 s (12:12:19) and running 1 tasks.