======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -13.772682000000000 -10.142237999999999 8.6683749999999993 0.0000000000000000 10.142237999999999 8.6683749999999993 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.773 13.342 13.342 98.960 90.000 90.000 In UNIT-cell, number of atoms: 4 8 8 total: 20 Inverse Matrix is: 0.0000000000000000 -4.9298783956755896E-002 4.9298783956755896E-002 0.0000000000000000 5.7680937892050123E-002 5.7680937892050123E-002 -7.2607499396268635E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 24 48 48 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 14 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps ['Ca', 'Cl', 'O'] elements: ['Ca', 'Cl', 'O'] counts: [24, 48, 48] 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 = 17308.730900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14773.057144 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 10512.509190 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 7799.436970 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 5542.304160 New scale = 1.05 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 7840.244840 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 7884.398720 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 5810.002710 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 3544.875910 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 6227.576910 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 5404.897800 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 3539.636060 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 4842.239000 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8286.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8281.1366309506939 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 7270.154360 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 2661.476810 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3015.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3016.4599455267098 500 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1462.218030 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.08 K Uncertainty = 2218.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.07956951500006 2219.0064640303681 500 1 0 1 625 0 1 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1322.948760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1078.227940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 747.097103 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 16 MT_LMP = 515.6824197398145 STD_LMP = 26.460209545618167 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.27004621 PBE_energy_eV_per_atom = -4.22277615 N_solid_PBE = 10 SEM_lammps_solid_PBE = 2.24439187e-03 eV/atom SEM_PBE_solid = 2.11080889e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.27047493 PBE_energy_eV_per_atom = -4.22412991 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 2.10375836e-03 eV/atom SEM_PBE_liquid = 2.46556361e-03 eV/atom DH_LMP_raw_PBE = -0.00042872 eV/atom DH_LMP_PBE = -0.00042872 eV/atom DH_PBE = -0.00135376 eV/atom STD_DH_LMP_PBE = 3.07621424e-03 eV/atom STD_DH_PBE = 3.24569223e-03 eV/atom COV_DH_PBE_LMP = 9.10969800e-06 (eV/atom)^2 DH_raw_PBE = -0.00135376 eV/atom MT_PBE = 1628.35065365 K STD_PBE = 8278.05641779 K === R2SCAN correction === N rows with R2SCAN energy = 3 MT_LMP = 515.6824197398145 STD_LMP = 26.460209545618167 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.27010313 R2SCAN_energy_eV_per_atom = -7.45021361 N_solid_R2SCAN = 2 SEM_lammps_solid_R2SCAN = 5.10479167e-03 eV/atom SEM_R2SCAN_solid = 1.13383477e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.27276208 R2SCAN_energy_eV_per_atom = -7.44669578 N_liquid_R2SCAN = 1 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = -0.00265896 eV/atom DH_LMP_R2SCAN = -0.00265896 eV/atom DH_R2SCAN = 0.00351783 eV/atom STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A DH_raw_R2SCAN = 0.00351783 eV/atom MT_R2SCAN = -682.25338885 K STD_R2SCAN = N/A === DFT corrections end === Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 704.639970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1464.663520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1872.574690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 2 | 2 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 407.84 K Uncertainty = 150.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 408.18837266577475 150.40170999001154 500 2 2 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 1 MD duplicate(s) at 300.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 300, 300, 1 Adaptive temp step = 100 300 Start running job (temp, id) 300 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -545.829820 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 1 | 0 | 1 500 | 2 | 2 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 455.53 K Uncertainty = 100.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 455.45103190835715 100.59237479372372 300 1 0 1 500 2 2 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 Start running job (temp, id) 300 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1965.900091 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -472.345296 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1954.770506 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 2 | 2 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 488.08 K Uncertainty = 44.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 488.20685918100207 44.781816412935086 300 4 0 4 500 2 2 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 488.20685918100207 44.781816412935086 possibilities: current fit 0 488.20685918100207 44.781816412935086 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 562.50000000000000 K next job: 8 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 562, 562, 4 Adaptive temp step = 100 562 Start running job (temp, id) 562 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3034.909650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 562 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4370.166910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 562 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3510.703110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 562 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3938.331610 Converged! Now running full trajectory... Completed! ============================== 500, 500, 8 Adaptive temp step = 100 500 Start running job (temp, id) 500 1400 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1710.502230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1500 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2414.807650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1600 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2551.501330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1700 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2086.303330 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 4 | 4 | 8 562 | 1 | 3 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 488.00 K Uncertainty = 40.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 488.00399198648961 40.583224889311637 300 4 0 4 500 4 4 8 562 1 3 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 488.00399198648961 40.583224889311637 possibilities: current fit 1 487.95868685254129 40.625075654649443 possibilities: 300.00000000000000 8 0 8 1 493.66855374232455 33.671648041917429 500.00000000000000 8 8 16 1 491.90233946224873 32.774589828390283 500.00000000000000 10 6 16 1 515.65908684406361 26.536071084017269 562.00000000000000 2 6 8 1 486.23652062202149 40.600712400629121 562.00000000000000 2 6 8 1 486.38558538446233 40.492814475877537 625.00000000000000 0 8 8 1 487.73201427616289 34.614995011334891 625.00000000000000 1 7 8 1 485.45236937733347 46.170125628621385 750.00000000000000 0 2 2 1 488.25175753290483 38.974009024682097 750.00000000000000 0 2 2 1 487.97634668467197 39.193150278252958 1000.0000000000000 0 2 2 1 488.26091711750456 39.446947079284662 1000.0000000000000 0 2 2 1 488.33738635935924 39.543877465851168 1500.0000000000000 0 2 2 1 488.26450548969018 40.020774214352805 1500.0000000000000 0 2 2 1 488.34626804685382 39.684437055397275 2000.0000000000000 0 2 2 1 488.46955709201944 39.900682637716287 400.00000000000000 3 1 4 1 478.92630033844779 40.359084021393393 531.00000000000000 1 3 4 1 482.93496036553734 38.518570612856124 593.50000000000000 0 4 4 1 485.83713172027370 34.788234907503252 687.50000000000000 0 4 4 1 488.71756580042660 35.276966127488244 875.00000000000000 0 4 4 1 489.45406668041505 36.338716924143341 1250.0000000000000 0 4 4 1 489.10228852616785 37.637524987973528 1750.0000000000000 0 4 4 1 489.02061285446189 38.041261505520794 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 562.00000000000000 K next job: 4 MD duplicate(s) at 562.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 16 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 562, 562, 4 Adaptive temp step = 100 562 562, 562, 4 Adaptive temp step = 100 562 625, 625, 4 Adaptive temp step = 100 625 500, 500, 16 Adaptive temp step = 100 500 Start running job (temp, id) 500 1800 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2024.977500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1900 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3162.435650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2000 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 970.002390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2476.644520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1109.881838 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3011.299520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2400 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2872.901780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2500 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2222.523670 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 10 | 6 | 16 562 | 1 | 3 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 515.68 K Uncertainty = 26.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 515.58157282666468 26.600715456779078 300 4 0 4 500 10 6 16 562 1 3 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 515.58157282666468 26.600715456779078 possibilities: current fit 1 515.70303563353309 26.413539692309154 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 -4.193785 0.129706 1007.648440 28.537192 2895.533925 -0.00000075 down 4.860e-05 P1 (1) 1500/1 -4.134779 0.192844 1498.146730 30.129130 6396.552796 -0.00000245 down 1.130e-04 P1 (1) 2000/1 -4.091320 0.257427 1999.873760 30.193913 9864.329158 -0.00000565 down 1.650e-04 P1 (1) 300/1 -4.280829 0.038661 300.345158 25.671031 -2062.825579 -0.00000081 down 1.600e-06 P1 (1) 300/2 -4.280155 0.039029 303.202945 24.858516 -1138.903032 -0.00000088 down 2.100e-06 P1 (1) 300/3 -4.271004 0.038384 298.197262 25.655927 -282.311925 -0.00000034 down 1.830e-06 P1 (1) 300/4 -4.274994 0.038169 296.526905 26.273108 -187.466194 -0.00000041 down 7.200e-07 P1 (1) 500/1 -4.275790 0.063985 497.081084 26.089176 268.820357 -0.00000093 down 8.760e-08 P1 (1) 500/10 -4.263011 0.064360 499.994550 26.813132 856.014403 -0.00000012 down 5.760e-07 P1 (1) 500/11 -4.276512 0.064839 503.712669 25.991151 239.519932 -0.00000036 down 1.050e-06 P1 (1) 500/12 -4.270098 0.064477 500.901716 27.050499 914.874119 -0.00000160 down 9.060e-07 P1 (1) 500/13 -4.280881 0.064961 504.662036 26.805523 96.825057 -0.00000142 down 1.420e-06 P1 (1) 500/14 -4.268026 0.064138 498.266157 26.856313 669.291663 -0.00000079 down 7.920e-06 P1 (1) 500/15 -4.268720 0.064840 503.723337 26.117718 552.451699 -0.00000213 down 7.560e-06 P1 (1) 500/16 -4.267042 0.063890 496.344371 25.856591 1083.235335 -0.00000062 down 3.980e-07 P1 (1) 500/2 -4.272990 0.064825 503.607809 26.757935 56.003462 -0.00000190 down 4.500e-06 P1 (1) 500/3 -4.265382 0.064861 503.882208 26.292851 945.588057 -0.00000180 down 5.440e-07 P1 (1) 500/4 -4.267194 0.064454 500.725628 26.560519 1078.282651 -0.00000042 down 2.070e-05 P1 (1) 500/5 -4.267871 0.064367 500.045166 26.481209 -83.871950 -0.00000066 down 1.940e-06 P1 (1) 500/6 -4.258264 0.064204 498.785371 25.908139 343.553309 0.00000032 up 6.470e-08 P1 (1) 500/7 -4.263699 0.065048 505.335956 25.695504 1392.101447 -0.00000059 down 1.220e-05 P1 (1) 500/8 -4.274404 0.065389 507.985971 26.976036 1716.154815 -0.00000246 down 2.430e-05 P1 (1) 500/9 -4.267262 0.063842 495.973222 26.487544 445.059714 -0.00000050 down 6.380e-07 P1 (1) 562/1 -4.257035 0.072087 560.023166 26.836412 526.807739 -0.00000048 down 1.820e-05 P1 (1) 562/2 -4.254905 0.073236 568.945687 26.877211 1539.182623 0.00000005 up 5.750e-08 P1 (1) 562/3 -4.266218 0.072160 560.592469 26.613400 570.896712 -0.00000067 down 7.950e-06 P1 (1) 562/4 -4.260080 0.072069 559.885923 26.973924 730.198911 -0.00000088 down 9.280e-06 P1 (1) 625/1 -4.251202 0.081128 630.256858 26.673495 593.604563 -0.00000105 down 7.310e-06 P1 (1) 625/2 -4.252096 0.080561 625.853579 26.921824 1706.290383 0.00000069 up 1.970e-05 P1 (1) 625/3 -4.260150 0.081052 629.672052 26.745351 1347.601193 -0.00000108 down 9.490e-06 P1 (1) 625/4 -4.256564 0.080303 623.850472 26.717485 1038.563886 -0.00000173 down 4.850e-06 P1 (1) 750/1 -4.245794 0.094795 736.434657 27.654085 4412.886710 0.00000019 up 1.700e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 10 | 6 | 16 562 | 1 | 3 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 515.68 K Uncertainty = 26.46 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/167ac32e-3327-4996-b808-07d44010b7d9/Ca4Cl8O8/Dir_lammps/cost_table.out Collected 74 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 32 Total log files (incl. subruns) = 74 Total wall time = 3:08:33 Total seconds = 11313 Total GPU hours = 3.14 ====================================