======================================================================================================= 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: -4.0825103700000005 6.0500836400000004 9.8369379899999991 8.9946511800000000 6.0245495199999999 1.6968588400000000 -4.0408006700000003 6.0780187200000011 -9.8369379899999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.249 10.958 12.249 97.027 106.852 82.973 In UNIT-cell, number of atoms: 12 10 total: 22 Inverse Matrix is: -4.4740182734290874E-002 7.6716179243881660E-002 -3.1506742912535406E-002 5.2486494652483916E-002 5.1383915413989192E-002 6.1350152346847389E-002 5.0808499344176743E-002 2.3560291901421297E-004 -5.0808509538090407E-002 In SUPER-cell, number of atoms: 48 40 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps ['Cu', 'Sn'] elements: ['Cu', 'Sn'] counts: [48, 40] solid atom IDs: 1:88 liquid atom IDs: 89:176 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 = 27314.890000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 7485.434390 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -8329.615610 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -788.910225 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 = 23127.124600 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 6882.751480 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -6578.711078 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -739.386015 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 20754.914150 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 7926.122190 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -3679.888187 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 9490.887590 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 1948.947250 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/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 = 8270.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8272.0615162238082 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 12227.514460 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -3215.058582 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/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 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8247.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8240.0754064293415 500 1 0 1 750 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 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 2209.780014 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 758.85 K Uncertainty = 3306.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3301.0988076867625 500 1 0 1 750 1 0 1 875 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 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2885.136010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -1845.474876 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2634.630490 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 128.924358 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 2361.391336 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 144.862735 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 3 | 4 875 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 688.42 K Uncertainty = 2290.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 688.42491786000005 2284.7360616611127 500 1 0 1 750 1 3 4 875 1 3 4 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 next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -11719.830010 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -3879.240078 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -125.128508 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 16 MT_LMP = 690.6430510379427 STD_LMP = 41.704056803336975 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.94550800 PBE_energy_eV_per_atom = -3.66081019 N_solid_PBE = 11 SEM_lammps_solid_PBE = 2.57864288e-03 eV/atom SEM_PBE_solid = 2.89598438e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.91132189 PBE_energy_eV_per_atom = -3.62682631 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 3.14054697e-03 eV/atom SEM_PBE_liquid = 3.64219959e-03 eV/atom DH_LMP_raw_PBE = 0.03418611 eV/atom DH_LMP_PBE = 0.00324445 eV/atom DH_PBE = 0.00304222 eV/atom STD_DH_LMP_PBE = 4.06354948e-03 eV/atom STD_DH_PBE = 4.65320786e-03 eV/atom COV_DH_PBE_LMP = 1.85709395e-05 (eV/atom)^2 Cp_solid_PBE = 3.07509318e-04 eV/atom/K Cp_liquid_PBE = 2.59754394e-04 eV/atom/K Cp_avg_PBE = 2.83631856e-04 eV/atom/K DeltaT_PBE = 109.09 K DH_raw_PBE = 0.03398388 eV/atom MT_PBE = 647.59507591 K STD_PBE = 249.82972677 K === R2SCAN correction === N rows with R2SCAN energy = 16 MT_LMP = 690.6430510379427 STD_LMP = 41.704056803336975 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.94550800 R2SCAN_energy_eV_per_atom = -16.97091203 N_solid_R2SCAN = 11 SEM_lammps_solid_R2SCAN = 2.57864288e-03 eV/atom SEM_R2SCAN_solid = 3.43735437e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.91132189 R2SCAN_energy_eV_per_atom = -16.93114947 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 3.14054697e-03 eV/atom SEM_R2SCAN_liquid = 4.25156903e-03 eV/atom DH_LMP_raw_R2SCAN = 0.03418611 eV/atom DH_LMP_R2SCAN = 0.00324445 eV/atom DH_R2SCAN = 0.00882091 eV/atom STD_DH_LMP_R2SCAN = 4.06354948e-03 eV/atom STD_DH_R2SCAN = 5.46728857e-03 eV/atom COV_DH_R2SCAN_LMP = 2.06578837e-05 (eV/atom)^2 Cp_solid_R2SCAN = 3.07509318e-04 eV/atom/K Cp_liquid_R2SCAN = 2.59754394e-04 eV/atom/K Cp_avg_R2SCAN = 2.83631856e-04 eV/atom/K DeltaT_R2SCAN = 109.09 K DH_raw_R2SCAN = 0.03976257 eV/atom MT_R2SCAN = 1877.69743738 K STD_R2SCAN = 1344.64867768 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 446.810847 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2680.451750 Converged! Now running full trajectory... Completed! ============================== 625, 625, 1 Adaptive temp step = 100 625 Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 1 | 3 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 620.72 K Uncertainty = 190.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 620.05982198133279 189.87967989859115 500 1 0 1 625 1 0 1 750 1 3 4 875 1 3 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -4902.060910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -2421.034519 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -2010.613228 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 629.65 K Uncertainty = 176.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 630.89485881541532 174.94665082584660 500 1 0 1 625 3 1 4 750 1 3 4 875 1 3 4 1000 0 4 4 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: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -978.643451 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -1997.261972 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -2094.377756 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 701.89 K Uncertainty = 61.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 701.54820261656243 61.024958426648702 500 4 0 4 625 3 1 4 750 1 3 4 875 1 3 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 701.54820261656243 61.024958426648702 possibilities: current fit 1 701.99385711393370 61.189166916587020 possibilities: 500.00000000000000 8 0 8 1 710.60615394301192 52.604603470325749 625.00000000000000 6 2 8 1 706.70579769207757 54.21591211642280707 625.00000000000000 5 3 8 1 679.08172480530357 58.389139854275221 750.00000000000000 2 6 8 1 688.25293552862661 52.420857706420485 750.00000000000000 4 4 8 1 741.50176723171148 63.148733432180343 875.00000000000000 2 6 8 1 705.04274572293821 60.481392747240733 875.00000000000000 1 7 8 1 687.35868862613154 49.400625375213593 1000.0000000000000 0 8 8 1 693.99857224985351 51.384307538525285 1000.0000000000000 1 7 8 1 710.58492427040812 69.278308885099932 1500.0000000000000 0 2 2 1 700.78581072731436 58.867762311190859 1500.0000000000000 0 2 2 1 701.11019524443554 58.931003849938655 2000.0000000000000 0 2 2 1 701.25434507396619 59.572164384792103 562.50000000000000 3 1 4 1 691.83943864574405 60.241264982292378 687.50000000000000 2 2 4 1 697.08405003185760 53.977502741894483 812.50000000000000 1 3 4 1 699.09559114853187 56.161772610686647 937.50000000000000 0 4 4 1 691.28424033208194 50.801569419100510 1250.0000000000000 0 4 4 1 698.15697681665301 54.233543687655590 1750.0000000000000 0 4 4 1 700.13464810537801 56.102726712702847 === 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: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 8 MD duplicate(s) at 875.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 875, 875, 8 Adaptive temp step = 100 875 Start running job (temp, id) 875 1400 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.025000000000000Pressure = 212.363465 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1500 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -99.681486 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1600 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1063.839848 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1700 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 624.073675 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 1 | 7 | 8 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 687.26 K Uncertainty = 49.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 687.04744140752791 49.602820308845878 500 4 0 4 625 3 1 4 750 1 3 4 875 1 7 8 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 687.04744140752791 49.602820308845878 possibilities: current fit 1 687.13806530316424 49.357794489464148 possibilities: 500.00000000000000 8 0 8 1 695.65823487337263 43.410702452625792 625.00000000000000 6 2 8 1 690.64915434894192 41.619519160278429 625.00000000000000 5 3 8 1 665.56800408545371 45.118964895117401 750.00000000000000 2 6 8 1 681.18667487593507 45.241041462035973 750.00000000000000 3 5 8 1 700.86039258229789 46.307062343028569 875.00000000000000 2 14 16 1 686.39129763924973 47.915222021074506 875.00000000000000 2 14 16 1 685.89298212931874 48.151360917360414 1000.0000000000000 0 8 8 1 685.40049319650723 46.240613312013856 1000.0000000000000 0 8 8 1 685.32758556537237 46.324611145556467 1500.0000000000000 0 2 2 1 687.18868827824565 49.144832599081020 1500.0000000000000 0 2 2 1 687.47135218430753 48.943219159391603 2000.0000000000000 0 2 2 1 687.43440644837142 49.266040358968922 562.50000000000000 3 1 4 1 673.44054846455651 46.187148674208785 687.50000000000000 2 2 4 1 686.16509073961822 43.191408926692930 812.50000000000000 1 3 4 1 689.93526602684381 48.135015129102534 937.50000000000000 0 4 4 1 683.93931976196086 45.689628323794437 1250.0000000000000 0 4 4 1 687.22921073640975 47.561361284732769 1750.0000000000000 0 4 4 1 687.59718762294722 48.197600807424053 === 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: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.00000000000 K next job: 8 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 625, 625, 8 Adaptive temp step = 100 625 Start running job (temp, id) 625 1400 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -1294.565234 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1500 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -300.122829 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1600 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -5061.726570 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = 3251.835230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1700 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 4741.687988 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 6 | 2 | 8 750 | 1 | 3 | 4 875 | 1 | 7 | 8 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 690.90 K Uncertainty = 41.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 690.53135467696507 41.618783969547792 500 4 0 4 625 6 2 8 750 1 3 4 875 1 7 8 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 690.53135467696507 41.618783969547792 possibilities: current fit 1 690.73794406059517 41.564273385181266 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 -3.827173 0.128102 996.700350 20.164768 148.470748 0.00000436 up 8.880e-06 P1 (1) 1000/2 -3.798892 0.127148 989.281235 20.381161 2173.091687 0.00000507 up 4.770e-05 P1 (1) 1000/3 -3.796384 0.126421 983.624718 20.359973 1297.502592 0.00000835 up 2.960e-05 P1 (1) 1000/4 -3.800711 0.128407 999.074103 20.468735 -3222.802207 0.00000279 up 3.940e-05 P1 (1) 1500/1 -3.710479 0.190966 1485.822165 21.661148 -88.253600 0.00000277 up 6.660e-05 P1 (1) 2000/1 -3.633433 0.257164 2000.872955 22.998260 -2921.610653 0.00000406 up 6.100e-05 P1 (1) 500/1 -3.960254 0.064689 503.316408 19.047603 -773.480050 -0.00000115 down 1.270e-06 P1 (1) 500/2 -3.967972 0.064682 503.257954 19.126425 -2846.325451 -0.00000097 down 5.190e-07 P1 (1) 500/3 -3.963120 0.064238 499.804474 19.087407 -554.963658 -0.00000090 down 5.590e-07 P1 (1) 500/4 -3.966423 0.064878 504.784354 19.123286 -1859.630021 -0.00000029 down 3.800e-07 P1 (1) 625/1 -3.939989 0.080322 624.945667 19.282388 -2826.678233 -0.00000188 down 2.460e-06 P1 (1) 625/2 -3.930099 0.079124 615.626990 19.351264 -1441.719903 -0.00000059 down 1.380e-06 P1 (1) 625/3 -3.929443 0.080881 629.301703 19.332655 -588.479690 -0.00000121 down 8.510e-06 P1 (1) 625/4 -3.944770 0.080492 626.271452 19.295734 -3540.366650 -0.00000070 down 5.430e-07 P1 (1) 625/5 -3.944139 0.079941 621.982234 19.271895 -2448.825387 -0.00000168 down 2.450e-07 P1 (1) 625/6 -3.934326 0.080414 625.662889 19.189513 1855.137854 -0.00000114 down 2.850e-06 P1 (1) 625/7 -3.944231 0.080901 629.455512 19.111048 2960.721136 -0.00000211 down 1.670e-07 P1 (1) 625/8 -3.930518 0.080288 624.684745 19.205285 1565.033842 -0.00000178 down 4.690e-06 P1 (1) 750/1 -3.892985 0.094837 737.882517 19.561549 1096.037432 0.00000075 up 2.890e-06 P1 (1) 750/2 -3.909059 0.096171 748.264326 19.450689 1266.159261 -0.00000191 down 7.170e-06 P1 (1) 750/3 -3.902352 0.095521 743.207199 19.491974 2542.544731 0.00000014 up 4.020e-06 P1 (1) 750/4 -3.893854 0.095896 746.123560 19.636387 368.935315 0.00000032 up 8.040e-06 P1 (1) 875/1 -3.861038 0.111366 866.489178 19.846193 881.626304 0.00000011 up 2.070e-05 P1 (1) 875/2 -3.860226 0.112605 876.130304 19.870641 -1722.762840 0.00000196 up 1.110e-05 P1 (1) 875/3 -3.875491 0.113399 882.308218 19.702173 609.218978 -0.00000077 down 1.600e-06 P1 (1) 875/4 -3.879240 0.113706 884.698448 19.741255 -1878.816579 -0.00000097 down 3.620e-06 P1 (1) 875/5 -3.865081 0.112563 875.801191 19.912963 -2227.036144 0.00000005 up 7.730e-06 P1 (1) 875/6 -3.866917 0.111726 869.288636 19.809131 -130.096460 0.00000050 up 1.080e-05 P1 (1) 875/7 -3.865332 0.112549 875.692008 19.862012 -1255.383435 0.00000131 up 3.650e-06 P1 (1) 875/8 -3.876088 0.112314 873.866771 19.773763 -251.826990 -0.00000052 down 4.240e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 6 | 2 | 8 750 | 1 | 3 | 4 875 | 1 | 7 | 8 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 690.64 K Uncertainty = 41.70 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/cost_table.out Collected 72 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 30 Total log files (incl. subruns) = 72 Total wall time = 2:52:59 Total seconds = 10379 Total GPU hours = 2.88 ====================================