[Sun Oct 29 18:01:18 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/653/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/dir500/653/pcff+.frc) Current system formula: K40Na866Li7Mg151S31Cl1153O2936H5624 (K40Na866Li7Mg151S31Cl1153O2936H5624) 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 3 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 2.7 0 2.7 fix ad1 subset_Layer1 ave/time 1 10000 10000 c_myADF1\[*\] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.3 0 3.3 fix ad2 subset_Layer1 ave/time 1 10000 10000 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 10000 10000 c_myADF3\[*\] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 3.0 0 3.0 fix ad4 subset_Layer1 ave/time 1 10000 10000 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 10000 10000 c_myADF5\[*\] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.8 0 4.8 fix ad6 subset_Layer1 ave/time 1 10000 10000 c_myADF6\[*\] file tmp6.adf mode vector timestep 1 run 10000 unfix 1 unfix ad1 unfix ad2 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: ***** LAMMPS error in LAMMPS.out ***** ERROR: Could not find compute group ID (../compute.cpp:57) ************************************** Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/653/pcff+.frc) Current system formula: K40Na866Li7Mg151S31Cl1153O2936H5624 (K40Na866Li7Mg151S31Cl1153O2936H5624) 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 3000 steps ending because the max iterations Property Value Units ------------------ ---------- ----------- nSteps: 3000 Initial Fmax: 361.1 kJ/mol/Ang Fmax: 1.1 kJ/mol/Ang Initial Frms: 125.9 kJ/mol/Ang Frms: 0.1 kJ/mol/Ang P: -5900.0 atm V: 141184.1 Ang^3 rho: 1.4079 g/mL Sxx: 6036.9 atm Syy: 6190.6 atm Szz: 5472.4 atm Syz: -4.1 atm Sxz: 190.7 atm Sxy: 36.1 atm Initial Epot: -1200276.3 kJ/mol Epot: -1250537.3 kJ/mol a: 36.8271 Ang b: 36.8271 Ang c: 104.1000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: 6.9 kJ/mol/Ang sum_fy: 2.8 kJ/mol/Ang sum_fz: 40.3 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: 298.11 +/- 0.13 K 0 0.0% P: -261 +/- 15 atm 0 0.0% V: 141184 +/- 0 Ang^3 0 0.0% rho: 1.40793 +/- 0 g/mL 0 0.0% Etotal: -1175110 +/- 110 kJ/mol 0 0.0% Epot: -1203630 +/- 110 kJ/mol 0 0.0% Ekin: 28520 +/- 13 kJ/mol 0 0.0% Evdw: 133680 +/- 45 kJ/mol 0 0.0% Ecoul: -1337800 +/- 120 kJ/mol 0 0.0% Sxx: -166 +/- 17 atm 0 0.0% Syy: -175 +/- 23 atm 0 0.0% Szz: 1125 +/- 29 atm 0 0.0% Syz: 6 +/- 14 atm 0 0.0% Sxz: -6 +/- 12 atm 0 0.0% Sxy: -2 +/- 11 atm 0 0.0% Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 3000000.0 fs T: 298.223 +/- 0.048 K 0 0.0% P: -225 +/- 13 atm 0 0.0% V: 141184 +/- 0 Ang^3 0 0.0% rho: 1.40793 +/- 0 g/mL 0 0.0% Etotal: -1175184 +/- 40 kJ/mol 0 0.0% Epot: -1203715 +/- 40 kJ/mol 0 0.0% Ekin: 28531.1 +/- 4.6 kJ/mol 0 0.0% Evdw: 133709 +/- 32 kJ/mol 0 0.0% Ecoul: -1337901 +/- 67 kJ/mol 0 0.0% Sxx: -216 +/- 18 atm 0 0.0% Syy: -207 +/- 13 atm 0 0.0% Szz: 1096 +/- 18 atm 0 0.0% Syz: 0.7 +/- 8.2 atm 0 0.0% Sxz: -3.6 +/- 7.7 atm 0 0.0% Sxy: -2.9 +/- 6.5 atm 0 0.0% Group Interactions analysis for groups layer2/Li_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -21.03 kJ/mol largest E_ab = 29.56 kJ/mol mean = 5.261 kJ/mol mean of squares = 61.63 (kJ/mol)^2 standard deviation = 5.827 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups layer2/Na_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -142.6 kJ/mol largest E_ab = 116.4 kJ/mol mean = 3.667 kJ/mol mean of squares = 650.6 (kJ/mol)^2 standard deviation = 25.24 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups layer2/Cl_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -756.6 kJ/mol largest E_ab = 109.5 kJ/mol mean = -278.7 kJ/mol mean of squares = 8.751e+04 (kJ/mol)^2 standard deviation = 99.04 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups layer2/K_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -82.23 kJ/mol largest E_ab = 81.24 kJ/mol mean = 4.193 kJ/mol mean of squares = 416.9 (kJ/mol)^2 standard deviation = 19.98 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups layer2/Mg_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -407.5 kJ/mol largest E_ab = 347.6 kJ/mol mean = -25.85 kJ/mol mean of squares = 9852 (kJ/mol)^2 standard deviation = 95.83 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups layer2/SO4_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -139.4 kJ/mol largest E_ab = 53.08 kJ/mol mean = -42.54 kJ/mol mean of squares = 2361 (kJ/mol)^2 standard deviation = 23.47 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups layer2/H2O_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -1042 kJ/mol largest E_ab = -753.4 kJ/mol mean = -893.9 kJ/mol mean of squares = 8.008e+05 (kJ/mol)^2 standard deviation = 41.33 kJ/mol -------------------------------------------------------------------- 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 2.7 0 2.7 fix ad1 subset_Layer1 ave/time 1 10000 10000 c_myADF1\[*\] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.3 0 3.3 fix ad2 subset_Layer1 ave/time 1 10000 10000 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 10000 10000 c_myADF3\[*\] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 3.0 0 3.0 fix ad4 subset_Layer1 ave/time 1 10000 10000 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 10000 10000 c_myADF5\[*\] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.8 0 4.8 fix ad6 subset_Layer1 ave/time 1 10000 10000 c_myADF6\[*\] file tmp6.adf mode vector timestep 1 run 10000 unfix 1 unfix ad1 unfix ad2 unfix ad3 unfix ad4 unfix ad5 unfix ad6 ********************************************* WARNING: this LAMMPS stage completed on Mon 30 October 2023 at 16:27:05 CST after 80740 s (22:25:40) with the following error: ERROR: Could not find compute group ID (../compute.cpp:57) ********************************************* Entire job completed on Mon 30 October 2023 at 16:27:05 CST after 80740 s (22:25:40) and running 1 tasks.