======================================================================================================= 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 -11.206162680000000 0.0000000000000000 11.206162680000000 0.0000000000000000 11.206162680000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.206 11.206 11.206 90.000 90.000 90.000 In UNIT-cell, number of atoms: 3 1 total: 4 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.9236612795630041E-002 0.0000000000000000 8.9236612795630041E-002 -0.0000000000000000 -8.9236612795630041E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 81 27 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps ['Cu', 'Au'] elements: ['Cu', 'Au'] counts: [81, 27] 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 = 22005.200300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -9726.556880 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 4989.669690 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 46290.859900 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 14765.650400 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -9821.611750 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 729.694235 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 43873.312000 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 21504.396780 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 661.935750 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 31877.176000 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 12916.885584 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -3171.720958 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/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 = 7584.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7593.6541452701331 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 23830.040700 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 1786.525115 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7337.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7324.8051054875104 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -14216.100310 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -4741.677323 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1387.72 K Uncertainty = 7140.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1387.7171264999999 7107.7184258489406 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -3342.504967 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -7368.991100 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 2508.807290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 3188.088307 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -813.099110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 2245.082370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -1149.308840 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/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 1250 | 1 | 0 | 1 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1398.96 K Uncertainty = 94.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1398.7338595568249 94.142956838971642 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 3 1 4 1500 0 4 4 2000 0 1 1 === Find next job to run === 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2354.589139 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 4743.223548 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -3000.752970 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 3 | 1 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1367.54 K Uncertainty = 7005.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1367.5441710000000 7017.6111820604219 500 1 0 1 1000 1 0 1 1250 3 1 4 1375 3 1 4 1500 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 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: 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 10919.814760 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -11044.203140 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -724.076481 Converged! Now running full trajectory... Completed! ============================== 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 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/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 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 3 | 1 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1361.44 K Uncertainty = 7150.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1361.4426953650000 7143.1954331149773 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 3 1 4 1375 3 1 4 1500 0 4 4 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 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 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -2686.520090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 13.991409 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 1965.769200 Converged! Now running full trajectory... Completed! ============================== 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 3 | 1 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1445.54 K Uncertainty = 213.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1444.9502392424231 209.92281077398903 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 3 1 4 1375 3 1 4 1500 0 4 4 2000 0 1 1 current fit 1 1444.9502392424231 209.92281077398903 possibilities: current fit 1 1443.3383511654240 208.25725677374865 possibilities: 500.00000000000000 2 0 2 1 1440.6497255214952 198.84356877456514 1000.0000000000000 2 0 2 1 1421.9338547561367 149.10704205364982 1000.0000000000000 2 0 2 1 1421.3371938489652 148.16910831662051 1125.0000000000000 8 0 8 1 1403.3097055918834 89.814389576510436 1125.0000000000000 7 1 8 1 1358.0544805560808 5908.6833305105165 1250.0000000000000 6 2 8 1 1482.1122451427148 307.04857232082742 1250.0000000000000 7 1 8 1 1415.8755354772225 91.624585293383760 1375.0000000000000 6 2 8 1 1398.0631185425800 1391.7668435217136 1375.0000000000000 3 5 8 1 1331.2705997055882 52.018601793024850 1500.0000000000000 0 8 8 1 1358.8521764224938 47.769300630798995 1500.0000000000000 3 5 8 1 1443.5139488440002 6745.8869483087074 2000.0000000000000 0 2 2 1 1399.2462325247855 94.814729212610317 750.00000000000000 4 0 4 1 1415.3014707358850 131.62613079014019 1062.5000000000000 4 0 4 1 1403.1874268100787 94.965159111602162 1187.5000000000000 3 1 4 1 1359.9846392098300 5110.4320919345882 1312.5000000000000 3 1 4 1 1454.0361690448647 205.65343565768683 1437.5000000000000 1 3 4 1 1378.3062716103234 67.683741559349002 1750.0000000000000 0 4 4 1 1376.1159046758817 57.061562670201980 === 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 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: 2 MD duplicate(s) at 2000.0000000000000 K 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 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 51.111820 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 3 | 1 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1399.21 K Uncertainty = 95.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1398.8021586955306 95.189300858402859 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 3 1 4 1375 3 1 4 1500 0 4 4 2000 0 2 2 current fit 1 1398.8021586955306 95.189300858402859 possibilities: current fit 1 1399.1268957059428 95.233584673496495 possibilities: 500.00000000000000 2 0 2 1 1398.6403761333888 93.637770013338795 1000.0000000000000 2 0 2 1 1396.1599196448233 87.192734484439470 1000.0000000000000 2 0 2 1 1396.4013634628438 87.457802583987814 1125.0000000000000 8 0 8 1 1394.7130868176034 72.430962562638683 1125.0000000000000 7 1 8 1 1539.6676115538880 471.49281569107609 1250.0000000000000 6 2 8 1 1401.0577054732476 106.40302653319370 1250.0000000000000 7 1 8 1 1405.8327826285013 70.784301532401855 1375.0000000000000 6 2 8 1 1437.3675137802800 116.46466979637218 1375.0000000000000 3 5 8 1 1329.7692215850591 49.158417190183584 1500.0000000000000 0 8 8 1 1358.3016983052205 47.096206844970837 1500.0000000000000 3 5 8 1 1440.1627354619998 6367.5878208635258 2000.0000000000000 0 4 4 1 1385.5942512157137 68.188164408990573 750.00000000000000 4 0 4 1 1396.4551000495408 87.756625609068479 1062.5000000000000 4 0 4 1 1393.5209826262251 74.302200358604836 1187.5000000000000 3 1 4 1 1417.4087674279579 162.12998977011739 1312.5000000000000 3 1 4 1 1407.9732477508985 92.970816866962295 1437.5000000000000 1 3 4 1 1374.0767521675548 59.048607158974150 1750.0000000000000 0 4 4 1 1375.0600601205770 55.663740786670537 === 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 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 2000.0000000000000 K 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 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -4244.564060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -7161.393260 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -339.706950 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 3 | 1 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1385.43 K Uncertainty = 68.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1385.2223158932468 68.181887815463256 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 3 1 4 1375 3 1 4 1500 0 4 4 2000 0 4 4 current fit 1 1385.2223158932468 68.181887815463256 possibilities: current fit 1 1385.0890998279954 68.301530861584538 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 -3.781517 0.128516 998.863979 14.400462 1550.517211 -0.00000032 down 1.230e-09 P1 (1) 1125/1 -3.756133 0.146131 1135.780645 14.573248 845.811838 -0.00000393 down 7.280e-08 P1 (1) 1125/2 -3.757564 0.143773 1117.446985 14.538146 2811.882940 -0.00000069 down 3.290e-08 P1 (1) 1125/3 -3.759481 0.145793 1133.147075 14.520680 3193.065433 -0.00000178 down 2.040e-08 P1 (1) 1125/4 -3.740042 0.143868 1118.185890 14.635365 2998.747117 -0.00000094 down 6.040e-08 P1 (1) 1250/1 -3.733633 0.161010 1251.422400 14.665422 5306.543190 -0.00000285 down 8.860e-08 P1 (1) 1250/2 -3.727414 0.161397 1254.427165 14.757502 1598.612781 -0.00000214 down 1.800e-07 P1 (1) 1250/3 -3.608638 0.158554 1232.331900 15.663019 -3291.031662 0.00001065 up 2.020e-05 P1 (1) 1250/4 -3.737243 0.162224 1260.858345 14.657116 4488.723907 -0.00000205 down 1.460e-07 P1 (1) 1375/1 -3.709129 0.179076 1391.833685 14.847079 4529.159588 -0.00000398 down 4.240e-07 P1 (1) 1375/2 -3.593712 0.175654 1365.237345 15.772901 -3121.642611 0.00000948 up 2.310e-05 P1 (1) 1375/3 -3.696315 0.178366 1386.314145 15.034442 -3616.146598 -0.00000129 down 2.910e-07 P1 (1) 1375/4 -3.670432 0.178208 1385.093315 15.226821 -4932.212769 0.00000037 up 6.580e-07 P1 (1) 1500/1 -3.545176 0.192178 1493.669875 16.327818 -8880.106713 0.00000691 up 3.250e-05 P1 (1) 1500/2 -3.551354 0.192256 1494.274955 16.264423 -9454.832709 0.00000524 up 3.640e-05 P1 (1) 1500/3 -3.546295 0.191380 1487.464530 16.258322 -7203.472851 0.00000666 up 5.900e-05 P1 (1) 1500/4 -3.554611 0.191719 1490.100250 16.239080 -10876.598910 0.00000614 up 5.190e-05 P1 (1) 2000/1 -3.460956 0.256837 1996.216445 17.065996 -2850.891827 0.00000611 up 8.390e-05 P1 (1) 2000/2 -3.462763 0.257549 2001.754845 17.050905 -2512.177969 0.00000480 up 7.340e-05 P1 (1) 2000/3 -3.455898 0.256846 1996.289125 17.137372 -4718.397480 0.00000690 up 9.000e-05 P1 (1) 2000/4 -3.458802 0.256859 1996.394115 17.147650 -7349.961960 0.00000816 up 6.690e-05 P1 (1) 500/1 -3.860618 0.064393 500.483050 13.946237 -1204.543404 0.00000024 up 4.510e-09 Pm-3m (221) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 3 | 1 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1384.84 K Uncertainty = 68.18 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 22 Total log files (incl. subruns) = 59 Total wall time = 23:04:28 Total seconds = 83068 Total GPU hours = 23.07 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1384.8398805545276 STD_LMP = 68.1831965332459 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.72900675 PBE_energy_eV_per_atom = -3.44451682 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.56057768 PBE_energy_eV_per_atom = -3.27463896 DH_LMP_raw_PBE = 0.16842908 eV/atom DH_LMP_PBE = 0.13165193 eV/atom DH_PBE = 0.13310072 eV/atom Cp_solid_PBE = 1.84724493e-04 eV/atom/K Cp_liquid_PBE = 1.83046956e-04 eV/atom/K Cp_avg_PBE = 1.83885725e-04 eV/atom/K DeltaT_PBE = 200.00 K DH_raw_PBE = 0.16987787 eV/atom MT_PBE = 1400.07962558 K