[Mon Dec 04 10:55:02 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/700/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/dir500/700/pcff+.frc) Current system formula: K31Na812Li10Mg206S31Cl1203O2892H5536 (K31Na812Li10Mg206S31Cl1203O2892H5536) 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: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: NVT integration for 4 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 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 150000 150000 c_myADF1\[*\] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.2 0 3.2 fix ad2 subset_Layer1 ave/time 1 150000 150000 c_myADF2\[*\] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.5 0 3.5 fix ad3 subset_Layer1 ave/time 1 150000 150000 c_myADF3\[*\] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 2.6 0 2.6 fix ad4 subset_Layer1 ave/time 1 150000 150000 c_myADF4\[*\] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 150000 150000 c_myADF5\[*\] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.7 0 4.7 fix ad6 subset_Layer1 ave/time 1 150000 150000 c_myADF6\[*\] file tmp6.adf mode vector compute myADF7 subset_Layer1 adf 200 4 9 9 0 3.7 0 3.7 fix ad7 subset_Layer1 ave/time 1 150000 150000 c_myADF7\[*\] file tmp7.adf mode vector compute myADF8 subset_Layer1 adf 200 6 9 9 0 4.2 0 4.2 fix ad8 subset_Layer1 ave/time 1 150000 150000 c_myADF8\[*\] file tmp8.adf mode vector compute myADF9 subset_Layer1 adf 200 3 9 9 0 4.8 0 4.8 fix ad9 subset_Layer1 ave/time 1 150000 150000 c_myADF9\[*\] file tmp9.adf mode vector compute myADF10 subset_Layer1 adf 200 5 9 9 0 3.9 0 3.9 fix ad10 subset_Layer1 ave/time 1 150000 150000 c_myADF10\[*\] file tmp10.adf mode vector timestep 1 run 150000 unfix 1 unfix ad1 unfix ad2 unfix ad3 unfix ad4 unfix ad5 unfix ad6 unfix ad7 unfix ad8 unfix ad9 unfix ad10 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar Stage 2: This LAMMPS calculation has 6 stages: ***** LAMMPS error in LAMMPS.out ***** ERROR on proc 7: Angle atoms 6746 6744 6745 missing on proc 7 at step 4027824 (../ntopo_angle_all.cpp:64) ************************************** Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/700/pcff+.frc) Current system formula: K31Na812Li10Mg206S31Cl1203O2892H5536 (K31Na812Li10Mg206S31Cl1203O2892H5536) 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 1982 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 1982 Initial Fmax: 10359.7 kJ/mol/Ang Fmax: 0.5 kJ/mol/Ang Initial Frms: 217.8 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: -6923.7 atm V: 140506.0 Ang^3 rho: 1.4235 g/mL Sxx: 7072.0 atm Syy: 7162.1 atm Szz: 6537.1 atm Syz: -14.8 atm Sxz: -116.2 atm Sxy: -22.3 atm Initial Epot: -1269667.8 kJ/mol Epot: -1332140.8 kJ/mol a: 36.8271 Ang b: 36.8271 Ang c: 103.6000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: 3.8 kJ/mol/Ang sum_fy: 5.0 kJ/mol/Ang sum_fz: -4.0 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: 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: 298.21 +/- 0.16 K 0 0.0% P: -261 +/- 19 atm 0 0.0% V: 140506 +/- 0 Ang^3 0 0.0% rho: 1.42352 +/- 0 g/mL 0 0.0% Etotal: -1261179 +/- 78 kJ/mol 2000 20.0% Epot: -1289554 +/- 78 kJ/mol 2000 20.0% Ekin: 28370 +/- 15 kJ/mol 0 0.0% Evdw: 143818 +/- 59 kJ/mol 0 0.0% Ecoul: -1433780 +/- 120 kJ/mol 1000 10.0% Sxx: -156 +/- 26 atm 0 0.0% Syy: -164 +/- 23 atm 0 0.0% Szz: 1102 +/- 27 atm 0 0.0% Syz: 7.3 +/- 8.7 atm 0 0.0% Sxz: 3 +/- 17 atm 0 0.0% Sxy: -8 +/- 20 atm 0 0.0% Stage 2.5: NVT integration for 4 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 4000000.0 fs T: 298.183 +/- 0.058 K 0 0.0% P: -244.9 +/- 9.9 atm 0 0.0% V: 140506 +/- 0 Ang^3 0 0.0% rho: 1.42352 +/- 0 g/mL 0 0.0% Etotal: -1261301 +/- 80 kJ/mol 0 0.0% Epot: -1289669 +/- 79 kJ/mol 0 0.0% Ekin: 28367.4 +/- 5.5 kJ/mol 0 0.0% Evdw: 143842 +/- 28 kJ/mol 0 0.0% Ecoul: -1433961 +/- 77 kJ/mol 0 0.0% Sxx: -183.2 +/- 8.4 atm 0 0.0% Syy: -175 +/- 13 atm 0 0.0% Szz: 1093 +/- 15 atm 0 0.0% Syz: 6 +/- 14 atm 0 0.0% Sxz: -5 +/- 16 atm 0 0.0% Sxy: 5.5 +/- 8.8 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 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 150000 150000 c_myADF1\[*\] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.2 0 3.2 fix ad2 subset_Layer1 ave/time 1 150000 150000 c_myADF2\[*\] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.5 0 3.5 fix ad3 subset_Layer1 ave/time 1 150000 150000 c_myADF3\[*\] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 2.6 0 2.6 fix ad4 subset_Layer1 ave/time 1 150000 150000 c_myADF4\[*\] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 150000 150000 c_myADF5\[*\] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.7 0 4.7 fix ad6 subset_Layer1 ave/time 1 150000 150000 c_myADF6\[*\] file tmp6.adf mode vector compute myADF7 subset_Layer1 adf 200 4 9 9 0 3.7 0 3.7 fix ad7 subset_Layer1 ave/time 1 150000 150000 c_myADF7\[*\] file tmp7.adf mode vector compute myADF8 subset_Layer1 adf 200 6 9 9 0 4.2 0 4.2 fix ad8 subset_Layer1 ave/time 1 150000 150000 c_myADF8\[*\] file tmp8.adf mode vector compute myADF9 subset_Layer1 adf 200 3 9 9 0 4.8 0 4.8 fix ad9 subset_Layer1 ave/time 1 150000 150000 c_myADF9\[*\] file tmp9.adf mode vector compute myADF10 subset_Layer1 adf 200 5 9 9 0 3.9 0 3.9 fix ad10 subset_Layer1 ave/time 1 150000 150000 c_myADF10\[*\] file tmp10.adf mode vector timestep 1 run 150000 unfix 1 unfix ad1 unfix ad2 unfix ad3 unfix ad4 unfix ad5 unfix ad6 unfix ad7 unfix ad8 unfix ad9 unfix ad10 ********************************************* WARNING: this LAMMPS stage completed on Tue 05 December 2023 at 19:53:34 CST after 118706 s (32:58:26) with the following error: ERROR on proc 7: Angle atoms 6746 6744 6745 missing on proc 7 at step 4027824 (../ntopo_angle_all.cpp:64) ********************************************* Entire job completed on Tue 05 December 2023 at 19:53:34 CST after 118706 s (32:58:26) and running 1 tasks.