======================================================================================================= 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: -8.3238920000000007 6.2429190000000006 10.404865000000001 8.3238920000000007 12.485838000000001 0.0000000000000000 -8.3238920000000007 6.2429190000000006 -10.404865000000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.715 15.006 14.715 87.752 90.000 87.752 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.0045369802171070E-002 4.0045369802171070E-002 -4.0045369802171070E-002 2.6696913201447379E-002 5.3393826402894758E-002 2.6696913201447379E-002 4.8054443762605280E-002 0.0000000000000000 -4.8054443762605280E-002 In SUPER-cell, number of atoms: 180 180 total: 360 POSCAR_STRCT atoms = 360 Accepted radius = 14 with 360 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps ['V', 'C'] elements: ['V', 'C'] counts: [180, 180] solid atom IDs: 1:360 liquid atom IDs: 361:720 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 = -3419.055062 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 33824.970700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -40458.388600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6285.058651 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 32161.334100 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 12271.827530 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 117308.235000 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 55801.571400 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -3396.692323 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 45871.170180 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -9720.927219 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 14038.984370 Step reduced to 0.0025 New scale = 1.0325000000000002 ============================== Iteration 4 Current scale = 1.0325000000000002 Pressure = -3239.265430 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/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 = 7234.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7267.4216671206623 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -12998.075955 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 14883.623220 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 2201.602560 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/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 = 6980.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6977.5732487589275 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2102.4950793260236 STD_LMP = 102.00127323600155 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 = 2102.4950793260236 STD_LMP = 102.00127323600155 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 === Pressure = -8582.330484 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 19928.748000 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 3142.790375 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/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 = 6714.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6706.0128979710353 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 14193.533200 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -35347.211450 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -12442.621440 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 6956.959074 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -3330.753937 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -6361.068564 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 18978.989040 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 6832.679240 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -5839.110220 Step reduced to 0.00125 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = 2254.387670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 3601.431187 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 7383.871550 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -28314.462450 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -16514.383870 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = 8171.511890 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = -4854.193080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -7798.008859 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 21767.542300 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 5912.659610 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -5986.708290 Step reduced to 0.00125 New scale = 1.0337500000000004 ============================== Iteration 5 Current scale = 1.0337500000000004 Pressure = 3018.717332 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 1589.680683 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1998.81 K Uncertainty = 5520.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1998.8081856290000 5517.0988521956970 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 === 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 next job: 1 MD duplicate(s) at 2200.0000000000000 K 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: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 13338.824790 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = -20529.202370 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = -5246.799198 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = 17454.460100 Step reduced to 0.0025 New scale = 1.0362500000000006 ============================== Iteration 5 Current scale = 1.0362500000000006 Pressure = 6489.768580 New scale = 1.0387500000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1995.47 K Uncertainty = 5570.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1995.4711396559599 5549.1346390938870 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 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 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 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: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -4318.662652 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -5772.432830 Step reduced to 0.005 New scale = 1.0337500000000006 ============================== Iteration 2 Current scale = 1.0337500000000006 Pressure = 12847.491920 Step reduced to 0.0025 New scale = 1.0362500000000006 ============================== Iteration 3 Current scale = 1.0362500000000006 Pressure = 2086.606520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = 1944.958542 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/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/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 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049. = 2049.12 K Uncertainty = 6919.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.1171357250000 6898.6456170020037 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 1 3 4 === 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 next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 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 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = 15534.898000 New scale = 1.0462500000000006 ============================== Iteration 2 Current scale = 1.046250000Pressure = -22650.350150 Step reduced to 0.005 New scale = 1.0412500000000007 ============================== Iteration 3 Current scale = 1.0412500000000007 Pressure = -6818.326140 New scale = 1.0362500000000008 ============================== Iteration 4 Current scale = 1.0362500000000008 Pressure = 19818.991460 Step reduced to 0.0025 New scale = 1.0387500000000007 ============================== Iteration 5 Current scale = 1.0387500000000007 Pressure = 1369.957670 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2065.38 K Uncertainty = 7793.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2065.3761203399999 7783.7339794100753 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 1 3 4 2400 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 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0387500000000007 ============================== Iteration 1 Current scale = 1.0387500000000007 Pressure = 7626.462720 New scale = 1.0487500000000007 ============================== Iteration 2 Current scale = 1.0487500000000007 Pressure = -31915.075380 Step reduced to 0.005 New scale = 1.0437500000000008 ============================== Iteration 3 Current scale = 1.0437500000000008 Pressure = -13920.353552 New scale = 1.038750000000001 ============================== Iteration 4 Current scale = 1.038750000000001 Pressure = 2650.381720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.038750000000001 ============================== Iteration 1 Current scale = 1.038750000000001 Pressure = 8318.604190 New scale = 1.048750000000001 ============================== Iteration 2 Current scale = 1.048750000000001 Pressure = -36138.901070 Step reduced to 0.005 New scale = 1.043750000000001 ============================== Iteration 3 Current scale = 1.043750000000001 Pressure = -12510.352990 New scale = 1.0387500000000012 ============================== Iteration 4 Current scale = 1.0387500000000012 Pressure = 7340.844920 Step reduced to 0.0025 New scale = 1.0412500000000011 ============================== Iteration 5 Current scale = 1.0412500000000011 Pressure = -2111.100558 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0412500000000011 ============================== Iteration 1 Current scale = 1.0412500000000011 Pressure = -1978.754620 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/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 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2091.16 K Uncertainty = 8089.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2091.1645436754998 8078.7245760549504 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 1 3 4 2400 1 3 4 === 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 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 1 MD duplicate(s) at 2600.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0412500000000011 ============================== Iteration 1 Current scale = 1.0412500000000011 Pressure = 11579.038840 New scale = 1.0512500000000011 ============================== Iteration 2 Current scale = 1.0512500000000011 Pressure = -27410.979387 Step reduced to 0.005 New scale = 1.0462500000000012 ============================== Iteration 3 Current scale = 1.0462500000000012 Pressure = -9524.963586 New scale = 1.0412500000000013 ============================== Iteration 4 Current scale = 1.0412500000000013 Pressure = 3533.986007 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhonghong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 9 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 1 | 3 | 4 2600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2084.92 K Uncertainty = 8133.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2084.9154814898998 8103.4110053885952 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 1 3 4 2400 1 3 4 2600 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 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0412500000000013 ============================== Iteration 1 Current scale = 1.0412500000000013 Pressure = 2813.550310 Converged! Now running full trajectoryCompleted! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0412500000000013 ============================== Iteration 1 Current scale = 1.0412500000000013 Pressure = 2562.156160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0412500000000013 ============================== Iteration 1 Current scale = 1.0412500000000013 Pressure = 10591.939800 New scale = 1.0512500000000014 ============================== Iteration 2 Current scale = 1.0512500000000014 Pressure = -24326.973980 Step reduced to 0.005 New scale = 1.0462500000000015 ============================== Iteration 3 Current scale = 1.0462500000000015 Pressure = -12266.609130 New scale = 1.0412500000000016 ============================== Iteration 4 Current scale = 1.0412500000000016 Pressure = 8449.064990 Step reduced to 0.0025 New scale = 1.0437500000000015 ============================== Iteration 5 Current scale = 1.0437500000000015 Pressure = -5794.787805 Step reduced to 0.00125 New scale = 1.0425000000000015 Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2095.76 K Uncertainty = 111.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2095.0536538609217 112.53539577050013 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 1 3 4 2400 1 3 4 2600 0 4 4 current fit 1 2095.0536538609217 112.53539577050013 possibilities: current fit 1 2095.3532811396644 112.44757526524629 possibilities: 500.00000000000000 2 0 2 1 2094.5660865297964 112.31077720037491 1000.0000000000000 2 0 2 1 2095.3482851790909 110.13322689719193 1000.0000000000000 2 0 2 1 2094.9737936219785 110.57494080213738 1500.0000000000000 2 0 2 1 2097.1949464888908 105.82108615663368 1500.0000000000000 2 0 2 1 2097.3184549473690 105.54187278905817 1750.0000000000000 2 0 2 1 2101.9652833770874 102.14874435996869 1750.0000000000000 2 0 2 1 2101.7205021070126 101.97029860370215 1875.0000000000000 8 0 8 1 2126.0165401475197 85.006670581741560 1875.0000000000000 6 2 8 1 2049.1980131241235 148.16908639459561 2000.0000000000000 4 4 8 1 2072.1620920866644 108.18678257465167 2000.0000000000000 5 3 8 1 2115.3030459113925 97.172153908191959 2200.0000000000000 2 6 8 1 2074.6965539670286 97.166125640430366 2200.0000000000000 3 5 8 1 2117.4214411665057 110.46907635030028 2400.0000000000000 2 6 8 1 2098.3732224323539 112.35385873566848 2400.0000000000000 1 7 8 1 2070.4753838759420 85.097329422201867 2600.0000000000000 0 8 8 1 2081.7467634092950 88.821310092204698 750.00000000000000 4 0 4 1 2095.4795658210069 111.44246504085788 1250.0000000000000 4 0 4 1 2097.5332406793955 103.72308456230607 1625.0000000000000 4 0 4 1 2106.5838300347646 93.210587406847850 1812.5000000000000 4 0 4 1 2118.5484499294089 86.480675519065144 1937.5000000000000 3 1 4 1 2102.5586459993742 100.24347286216101 2100.0000000000000 1 3 4 1 2050.9807258433475 99.907591838265873 2300.0000000000000 1 3 4 1 2089.7272778461147 103.28750719737043 2500.0000000000000 0 4 4 1 2076.8467013421828 86.958639895718562 === 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 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 2 MD duplicate(s) at 1750.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 1750, 1750, 2 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -4108.204800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2102.41 K Uncertainty = 102.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2101.7658151518585 100.92313875624626 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 4 0 4 2000 2 2 4 2200 1 3 4 2400 1 3 4 2600 0 4 4 current fit 1 2101.7658151518585 100.92313875624626 possibilities: current fit 1 2102.2945093916428 101.77710081407571 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 -9.427675 0.128993 999.318029 9.302844 -3805.591566 0.00000024 up 1.670e-08 P1 (1) 1500/1 -9.269156 0.196170 1519.746235 9.672753 2730.345412 -0.00001145 down 4.590e-07 P1 (1) 1750/1 -9.203143 0.226945 1758.164450 9.759488 11700.702305 -0.00001276 down 1.750e-06 P1 (1) 1750/2 -9.155396 0.229208 1775.698515 9.826717 9639.123695 -0.00001025 down 2.090e-06 P1 (1) 1875/1 -9.157733 0.244835 1896.761890 9.871108 928.852673 -0.00001483 down 2.110e-06 1875/2 -9.152922 0.244165 1891.570900 9.843612 10393.340225 -0.00001131 down 1.500e-06 P1 (1) 1875/3 -9.143228 0.242682 1880.083780 9.839290 10302.874655 -0.00000686 down 2.070e-06 P1 (1) 1875/4 -9.162874 0.242303 1877.144535 9.844254 3123.964030 -0.00001517 down 4.820e-08 P1 (1) 2000/1 -9.102032 0.261287 2024.219395 9.995889 2822.302582 -0.00001065 down 3.230e-06 P1 (1) 2000/2 -9.131797 0.261671 2027.192260 9.933817 -776.710503 -0.00001516 down 3.100e-06 P1 (1) 2000/3 -9.124893 0.260457 2017.785650 9.951096 728.584027 -0.00001512 down 1.110e-06 P1 (1) 2000/4 -9.139699 0.260310 2016.650510 9.928674 2091.732535 -0.00001513 down 1.040e-06 P1 (1) 2200/1 -9.086948 0.289490 2242.708310 10.059554 -3165.026133 -0.00002058 down 5.460e-06 P1 (1) 2200/2 -9.077751 0.282402 2187.798505 10.037939 1712.286324 -0.00001418 down 5.360e-06 P1 (1) 2200/3 -9.080673 0.284503 2204.071070 10.036613 -3069.175250 -0.00001444 down 2.360e-06 P1 (1) 2200/4 -9.065680 0.287862 2230.097930 10.095683 -1527.800641 -0.00001466 down 3.680e-06 P1 (1) 2400/1 -8.995991 0.311462 2412.926805 10.242582 -6491.864130 -0.00001095 down 7.930e-06 P1 (1) 2400/2 -9.026810 0.309804 2400.080020 10.149630 -686.688479 -0.00000867 down 8.970e-06 P1 (1) 2400/3 -9.010934 0.309408 2397.014610 10.183249 2464.941434 -0.00001091 down 6.260e-06 P1 (1) 2400/4 -9.028134 0.312787 2423.188215 10.160193 1819.125879 -0.00001562 down 2.760e-06 P1 (1) 2600/1 -8.940185 0.335815 2601.590285 10.413595 -12711.497140 -0.00000974 down 1.210e-05 P1 (1) 2600/2 -8.934473 0.338363 2621.330515 10.414313 -12066.348990 -0.00000557 down 1.520e-05 P1 (1) 2600/3 -8.921057 0.335407 2598.433180 10.407830 -7885.057416 -0.00000727 down 1.680e-05 P1 (1) 2600/4 -8.950574 0.337834 2617.229200 10.376418 -7096.776861 -0.00000977 down 1.370e-05 P1 (1) 500/1 -9.496151 0.064577 500.282945 9.156067 2408.983960 -0.00000009 down 2.340e-11 P-1 (2) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2102.50 K Uncertainty = 102.00 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/cost_table.out Collected 103 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 103 Total wall time = 9:08:50 Total seconds = 32930 Total GPU hours = 9.15 ====================================