======================================================================================================= 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: -3.2771798300000001 13.409080599999999 -2.3414424800000004 -9.5501978199999993 -3.3788510499999997 -10.824898359999999 -10.343076079999999 7.0882400000000000E-003 9.4364473499999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.001 14.826 14.001 90.937 86.521 86.869 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -1.0983412408800568E-002 -4.3698908702339716E-002 -5.2853924261557154E-002 6.9780682875853359E-002 -1.9041175809441632E-002 -4.5283289397216554E-003 -1.2091085570442807E-002 -4.7883080585115992E-002 4.8043497865590312E-002 In SUPER-cell, number of atoms: 57 114 total: 171 POSCAR_STRCT atoms = 171 Accepted radius = 14 with 171 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps ['Ba', 'O'] elements: ['Ba', 'O'] counts: [57, 114] solid atom IDs: 1:171 liquid atom IDs: 172:342 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 = 28078.529300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 12967.187200 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -709.438121 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 = 28617.612990 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 14512.812600 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 6060.821010 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 477.109059 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 18269.942900 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 11924.976680 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 4492.504720 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 15015.868010 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 8701.092740 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 1288.173681 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7588.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7600.6401441012476 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 8609.499750 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 1448.219980 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7600.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7619.0100279778062 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 6177.258990 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = -2462.684414 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7369.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7384.3335974617912 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -1820.399340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -1090.675610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 702.510800 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1330.139225 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1205.9215454269906 STD_LMP = 65.58603328026143 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 1205.9215454269906 STD_LMP = 65.58603328026143 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2074.005710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2675.652510 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1184.41 K Uncertainty = 3349.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1184.4100810000000 3342.3497692312799 500 1 0 1 1000 1 0 1 1125 3 1 4 1250 1 3 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -499.398297 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 265.118610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 451.910854 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 159.775410 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1221.65 K Uncertainty = 125.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1221.7220726086052 125.70069743737838 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3645.440930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2172.636820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2519.361500 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1280.27 K Uncertainty = 238.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1279.8944399971783 236.74828588268957 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 1 3 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5116.586117 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 1708.792540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -3826.240367 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -1826.517281 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 1 | 3 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1206.23 K Uncertainty = 65.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1206.4213841738988 65.175676558449496 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 1 3 4 1500 0 4 4 2000 0 1 1 current fit 1 1206.4213841738988 65.175676558449496 possibilities: current fit 1 1206.4245507692551 66.012867941396749 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 -5.580727 0.129974 1008.469623 20.615238 -1904.490065 -0.00000007 down 8.990e-07 P1 (1) 1000/2 -5.576927 0.127838 991.894327 20.717438 -660.506529 0.00000181 up 1.300e-06 P1 (1) 1000/3 -5.574733 0.128822 999.530593 20.800607 -2110.769482 -0.00000044 down 7.080e-07 P1 (1) 1000/4 -5.603600 0.129605 1005.609275 20.222612 -1115.333960 -0.00000231 down 1.250e-06 P1 (1) 1125/1 -5.534331 0.144434 1120.669990 21.532167 88.845604 0.00000253 up 4.550e-07 P1 (1) 1125/2 -5.528849 0.144242 1119.174500 21.654649 -598.010420 0.00000171 up 2.790e-06 P1 (1) 1125/3 -5.542549 0.145279 1127.219630 21.479756 -2844.113733 -0.00000054 down 1.900e-06 P1 (1) 1125/4 -5.536044 0.144327 1119.835235 21.421720 1261.673093 0.00000093 up 3.380e-06 P1 (1) 1250/1 -5.521057 0.159494 1237.521110 21.783139 -3911.412422 0.00000152 up 6.320e-06 P1 (1) 1250/2 -5.521566 0.160732 1247.126865 21.653324 -1679.430690 0.00000146 up 1.730e-06 P1 (1) 1250/3 -5.499447 0.160951 1248.824945 22.235154 -732.520595 0.00000417 up 4.490e-06 P1 (1) 1250/4 -5.501231 0.159186 1235.127765 22.087499 735.665246 0.00000409 up 5.110e-06 P1 (1) 1375/1 -5.480264 0.178004 1381.135850 22.601239 2046.125261 0.00000225 up 3.920e-06 P1 (1) 1375/2 -5.472438 0.175247 1359.745300 22.485726 177.459424 0.00000351 up 2.260e-06 P1 (1) 1375/3 -5.464854 0.177331 1375.913680 22.859914 -618.773627 0.00000267 up 4.890e-06 P1 (1) 1375/4 -5.467967 0.174631 1354.967090 22.731808 4979.841015 0.00000440 up 1.830e-05 P1 (1) 1500/1 -5.428285 0.193443 1500.931515 23.276885 2482.457725 0.00000732 up 4.050e-05 P1 (1) 1500/2 -5.434134 0.193330 1500.053860 23.303769 1080.579054 0.00000315 up 1.340e-05 P1 (1) 1500/3 -5.431235 0.191953 1489.370670 23.517085 2405.074562 0.00000168 up 3.510e-05 P1 (1) 1500/4 -5.436352 0.190632 1479.121425 23.482764 1669.185705 0.00000261 up 2.690e-05 P1 (1) 2000/1 -5.332884 0.253525 1967.105000 24.695391 5384.010504 0.00000399 up 4.470e-05 P1 (1) 500/1 -5.716648 0.064487 500.356850 18.479425 757.600918 -0.00000077 down 6.270e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 1 | 3 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1205.92 K Uncertainty = 65.59 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 22 Total log files (incl. subruns) = 56 Total wall time = 2:14:30 Total seconds = 8070 Total GPU hours = 2.24 ====================================