======================================================================================================= 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 9.7799997330000004 7.1620001792999997 -9.1929998398000006 -4.8899998665000002 7.1620001792999997 9.1929998398000006 -4.8899998665000002 7.1620001792999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.122 12.638 12.638 93.340 88.702 88.702 In UNIT-cell, number of atoms: 8 20 total: 28 Inverse Matrix is: 0.0000000000000000 -5.4389210128701335E-002 5.4389210128701335E-002 6.8166327696020032E-002 -3.4083163848010016E-002 -3.4083163848010016E-002 4.6541933117615848E-002 4.6541933117615848E-002 4.6541933117615848E-002 In SUPER-cell, number of atoms: 48 120 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps ['P', 'O'] elements: ['P', 'O'] counts: [48, 120] 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 = 30626.362500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 11692.208050 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -6040.139320 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 2556.469024 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 12454.019930 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -2764.693270 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 8724.998780 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -3755.133368 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 35318.955800 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 23121.707800 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 14862.342610 New scale = 1.0650000000000002 ============================== Iteration 4 Current scale = 1.0650000000000002 Pressure = 17689.879970 New scale = 1.0750000000000002 ============================== Iteration 5 Current scale = 1.0750000000000002 Pressure = 8388.734260 New scale = 1.0850000000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7242.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7237.4831249558465 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -16304.074010 Step reduced to 0.005 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -28638.221280 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = -23087.028135 New scale = 1.0700000000000005 ============================== Iteration 4 Current scale = 1.0700000000000005 Pressure = -20895.087017 New scale = 1.0650000000000006 ============================== Iteration 5 Current scale = 1.0650000000000006 Pressure = -15445.850646 New scale = 1.0600000000000007 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6957.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6978.0908053192743 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -14458.968850 Step reduced to 0.005 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -2050.123300 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6707.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6693.6212768380547 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = -3361.131540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = 7435.066400 New scale = 1.0900000000000003 ============================== Iteration 2 Current scale = 1.0900000000000003 Pressure = -6952.946890 Step reduced to 0.005 New scale = 1.0850000000000004 ============================== Iteration 3 Current scale = 1.0850000000000004 Pressure = -10552.350980 New scale = 1.0800000000000005 ============================== Iteration 4 Current scale = 1.0800000000000005 Pressure = 809.530650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0800000000000005 ============================== Iteration 1 Current scale = 1.0800000000000005 Pressure = -5059.568870 Step reduced to 0.005 New scale = 1.0750000000000006 ============================== Iteration 2 Current scale = 1.0750000000000006 Pressure = 1695.508300 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -5426.179710 Step reduced to 0.005 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = 4711.978600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = 6970.373800 New scale = 1.0900000000000003 ============================== Iteration 2 Current scale = 1.0900000000000003 Pressure = 4244.510900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0900000000000003 ============================== Iteration 1 Current scale = 1.0900000000000003 Pressure = -310.505190 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1930.72 K Uncertainty = 6568.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1930.7174124999999 6589.1366813213654 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = -16410.069310 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = -6344.940620 New scale = 1.050000000000001 ============================== Iteration 3 Current scale = 1.050000000000001 Pressure = -4293.282500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = 178.670800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = -4578.992400 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0900000000000003 ============================== Iteration 1 Current scale = 1.0900000000000003 Pressure = 10617.682790 New scale = 1.1000000000000003 ============================== Iteration 2 Current scale = 1.1000000000000003 Pressure = 14295.861350 New scale = 1.1100000000000003 ============================== Iteration 3 Current scale = 1.1100000000000003 Pressure = 7823.362800 New scale = 1.1200000000000003 ============================== Iteration 4 Current scale = 1.1200000000000003 Pressure = 5451.947200 New scale = 1.1300000000000003 ============================== Iteration 5 Current scale = 1.1300000000000003 Pressure = 6400.214430 New scale = 1.1400000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1936.37 K Uncertainty = 5558.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1936.3699666238799 5542.0312979525861 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 1 3 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.1400000000000003 ============================== Iteration 1 Current scale = 1.1400000000000003 Pressure = 1380.317100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.1400000000000003 ============================== Iteration 1 Current scale = 1.1400000000000003 Pressure = -3672.297100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.1400000000000003 ============================== Iteration 1 Current scale = 1.1400000000000003 Pressure = -434.650200 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps ['P', 'O'] elements: ['P', 'O'] counts: [48, 120] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 2200 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1953.40 K Uncertainty = 76.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1953.0619785096842 76.422558671930219 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 1 3 4 2200 0 3 3 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.1400000000000003 ============================== Iteration 1 Current scale = 1.1400000000000003 Pressure = 2121.035790 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1943.87 K Uncertainty = 58.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1943.5521578565606 58.888500506025764 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 1 3 4 2200 0 4 4 current fit 1 1943.5521578565606 58.888500506025764 possibilities: current fit 1 1943.9309462808217 59.230922775609287 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 -6.886097 0.129348 1003.665517 13.104563 -4108.701182 0.00000050 up 1.440e-08 P1 (1) 1500/1 -6.810943 0.192961 1497.267390 13.361600 -1818.135042 0.00000051 up 1.300e-07 P1 (1) 1750/1 -6.738346 0.225239 1747.723520 14.224989 8696.742215 -0.00000153 down 1.050e-06 P1 (1) 1750/2 -6.736003 0.227442 1764.820735 14.161846 1459.285864 -0.00000167 down 8.640e-07 P1 (1) 1750/3 -6.733374 0.225859 1752.540780 14.097660 6001.501775 -0.00000094 down 8.480e-08 P1 (1) 1750/4 -6.739976 0.223799 1736.556295 14.789333 5158.216045 0.00000031 up 5.030e-07 P1 (1) 1875/1 -6.703772 0.241902 1877.023265 15.998847 7284.932674 0.00000030 up 1.370e-06 P1 (1) 1875/2 -6.679844 0.241934 1877.268435 16.131742 11189.941456 -0.00000177 down 2.640e-06 P1 (1) 1875/3 -6.704811 0.240193 1863.758790 16.033858 7895.584322 -0.00000588 down 7.940e-06 P1 (1) 1875/4 -6.701884 0.238724 1852.365915 16.037646 7832.402510 -0.00000143 down 1.700e-06 P1 (1) 2000/1 -6.681478 0.257704 1999.632865 16.388762 9316.772612 -0.00000146 down 6.950e-06 P1 (1) 2000/2 -6.672678 0.254417 1974.132265 16.403293 7684.672486 -0.00000224 down 3.670e-06 P1 (1) 2000/3 -6.679831 0.258004 2001.967550 16.689838 6250.761253 -0.00000446 down 1.770e-06 P1 (1) 2000/4 -6.666478 0.255832 1985.113780 16.513460 5570.858340 -0.00000252 down 1.140e-05 P1 (1) 2200/1 -6.550839 0.283875 2202.709475 19.042873 10265.857762 -0.00000664 down 5.910e-05 P1 (1) 2200/2 -6.521911 0.278985 2164.764200 19.077176 9761.549460 0.00000188 up 2.040e-05 P1 (1) 2200/3 -6.581217 0.282534 2192.302365 18.940111 9402.322619 -0.00000498 down 2.740e-05 P1 (1) 2200/4 -6.540997 0.285989 2219.108650 19.079912 10156.312910 -0.00000608 down 3.500e-05 P1 (1) 500/1 -6.956434 0.065032 504.608203 12.723469 -1708.952177 -0.00000023 down 6.970e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1943.75 K Uncertainty = 58.96 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 64 Total wall time = 37:39:29 Total seconds = 135569 Total GPU hours = 37.66 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1943.7521255687798 STD_LMP = 58.960134481068025 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.71536231 PBE_energy_eV_per_atom = -6.71032410 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.67396243 PBE_energy_eV_per_atom = -6.66893190 DH_LMP_raw_PBE = 0.04139989 eV/atom DH_LMP_PBE = 0.00206655 eV/atom DH_PBE = 0.00205886 eV/atom Cp_solid_PBE = 1.86469169e-04 eV/atom/K Cp_liquid_PBE = 4.18126592e-04 eV/atom/K Cp_avg_PBE = 2.79703753e-04 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.04139220 eV/atom MT_PBE = 1936.51912084 K