======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 13.867852839999999 4.9926472100000003 9.9852944200000007 0.0000000000000000 -9.9852944200000007 4.9926472100000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.868 11.164 11.164 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 0.0000000000000000 4.0058908949026265E-002 -8.0117817898052529E-002 -0.0000000000000000 8.0117817898052529E-002 4.0058908949026265E-002 7.2109216295952572E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 40 80 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [40, 80] solid atom IDs: 1:120 liquid atom IDs: 121:240 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 14879.267346 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6394.780390 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 1345.692830 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 6784.437270 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -4269.843822 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -10278.390560 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -16632.073180 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 2517.934840 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 2082.815502 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6616.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6611.5123396311874 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 4041.844260 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9735.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.3802417113729 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 22976.792100 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 18790.543340 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 9521.285060 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = -7236.188160 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 5 Current scale = 1.0450000000000004 Pressure = -6963.716440 New scale = 1.0400000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14272.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14247.215929325223 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -348.457984 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 3607.625305238879 STD_LMP = 136.51594258978292 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.34417299 PBE_energy_eV_per_atom = -7.35973061 N_solid_PBE = 6 SEM_lammps_solid_PBE = 1.80172714e-02 eV/atom SEM_PBE_solid = 1.70852285e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.15284944 PBE_energy_eV_per_atom = -7.17177477 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 1.95871006e-02 eV/atom SEM_PBE_liquid = 1.91095191e-02 eV/atom DH_LMP_raw_PBE = 0.19132354 eV/atom DH_LMP_PBE = 0.07840417 eV/atom DH_PBE = 0.07503647 eV/atom STD_DH_LMP_PBE = 2.66134661e-02 eV/atom STD_DH_PBE = 2.56335474e-02 eV/atom COV_DH_PBE_LMP = 6.82031032e-04 (eV/atom)^2 Cp_solid_PBE = 1.79187760e-04 eV/atom/K Cp_liquid_PBE = 2.44259896e-04 eV/atom/K Cp_avg_PBE = 2.11723828e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.18795584 eV/atom MT_PBE = 3452.66666734 K STD_PBE = 133.42109108 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 3607.625305238879 STD_LMP = 136.51594258978292 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.34417299 R2SCAN_energy_eV_per_atom = -9.32069187 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 1.80172714e-02 eV/atom SEM_R2SCAN_solid = 1.92376895e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.15284944 R2SCAN_energy_eV_per_atom = -9.11281714 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 1.95871006e-02 eV/atom SEM_R2SCAN_liquid = 2.21188584e-02 eV/atom DH_LMP_raw_R2SCAN = 0.19132354 eV/atom DH_LMP_R2SCAN = 0.07840417 eV/atom DH_R2SCAN = 0.09495536 eV/atom STD_DH_LMP_R2SCAN = 2.66134661e-02 eV/atom STD_DH_R2SCAN = 2.93143752e-02 eV/atom COV_DH_R2SCAN_LMP = 7.74310732e-04 (eV/atom)^2 Cp_solid_R2SCAN = 1.79187760e-04 eV/atom/K Cp_liquid_R2SCAN = 2.44259896e-04 eV/atom/K Cp_avg_R2SCAN = 2.11723828e-04 eV/atom/K DeltaT_R2SCAN = 533.33 K DH_raw_R2SCAN = 0.20787474 eV/atom MT_R2SCAN = 4369.19842333 K STD_R2SCAN = 274.47321911 K === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13745.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13787.242270694316 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000001.0200000000000002 Pressure = 14599.928090 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.030Pressure = 4720.400940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 3071.380990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 6246.728185 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 1532.148390 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 7028.590600 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -9876.739277 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 2260.287770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 5053.456100 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -5613.269690 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -6909.526896 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = -1039.061540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 871.253400 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3595.09 K Uncertainty = 11536.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3595.0855444000008 11546.356175066243 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 2 2 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Staob (temp, id) 4000 1000 ... Using closest available scale or default: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -922.437330 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3598.50 K Uncertainty = 11914.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3598.5026283531797 11943.158615124006 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 2 2 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -4480.582960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 5106.660670 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = -1490.119054 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 3065.909190 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3608.45 K Uncertainty = 135.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3608.2588554277354 136.57563914842203 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 2 2 4 4000 0 4 4 current fit 1 3608.2588554277354 136.57563914842203 possibilities: current fit 0 3608.2588554277354 136.57563914842203 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ------ 1000/1 -7.778004 0.127807 992.892840 16.035552 -417.596957 0.00000036 up 2.710e-07 P1 (1) 1500/1 -7.629053 0.191899 1490.808480 15.297786 1767.024201 -0.00000043 down 4.090e-07 P1 (1) 2000/1 -7.554366 0.255910 1988.090175 15.754986 -1139.545327 -0.00000333 down 2.760e-07 P1 (1) 2800/1 -7.443256 0.360943 2804.061840 15.688999 -370.127758 -0.00000952 down 1.330e-06 P1 (1) 3200/1 -7.360482 0.416381 3234.741565 15.888928 -2332.804971 -0.00000625 down 3.990e-07 P1 (1) 3200/2 -7.394889 0.409607 3182.118060 16.337446 -5729.276171 -0.00000517 down 2.850e-07 P1 (1) 3200/3 -7.388483 0.412131 3201.726645 16.091224 164.983603 -0.00000227 down 1.760e-06 P1 (1) 3200/4 -7.339474 0.411318 3195.410170 16.262949 3388.347803 -0.00000609 down 4.810e-07 P1 (1) 3600/1 -7.213518 0.462323 3591.650620 16.501556 2037.231794 0.00000188 up 1.310e-05 P1 (1) 3600/2 -7.312752 0.468061 3636.227115 16.459866 -18.570153 -0.00000867 down 1.580e-06 P1 (1) 3600/3 -7.222983 0.459726 3571.472820 16.426321 348.962883 -0.00001010 down 1.450e-05 P1 (1) 3600/4 -7.252756 0.462430 3592.480700 16.533601 -10490.153590 0.00000267 up 2.120e-06 P1 (1) 4000/1 -7.116951 0.513540 3989.541355 16.687869 -699.370369 -0.00000620 down 2.580e-05 P1 (1) 4000/2 -7.076708 0.512819 3983.940320 16.788691 1998.731155 0.00000078 up 2.570e-05 P1 (1) 4000/3 -7.139590 0.519400 4035.065115 16.973777 -4811.547365 -0.00001237 down 1.590e-05 P1 (1) 4000/4 -7.092779 0.522508 4059.210330 16.965416 -3136.749308 -0.00000210 down 1.130e-05 P1 (1) 500/1 -7.843680 0.064866 503.921684 16.088417 -2748.983301 0.00000028 up 2.300e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3607.63 K Uncertainty = 136.52 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 51 Total wall time = 1:48:14 Total seconds = 6494 Total GPU hours = 1.80 ====================================