======================================================================================================= 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: -4.6613431199999988 6.5921378399999995 8.0736866999999997 8.5457972499999997 -2.1973792799999998 6.7280707199999998 5.4382361899999996 8.7895171199999993 -4.0368459000000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.418 11.096 11.096 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -3.5755052296674750E-002 6.9406904485993376E-002 4.4168015344004406E-002 5.0565300826849069E-002 -1.7846573712110507E-002 7.1386273804124600E-002 6.1929576732275234E-002 5.4643744175536968E-002 -3.2786246505322185E-002 In SUPER-cell, number of atoms: 102 total: 102 POSCAR_STRCT atoms = 102 Accepted radius = 11 with 102 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps ['Rh'] elements: ['Rh'] counts: [102] solid atom IDs: 1:102 liquid atom IDs: 103:204 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 = -20293.289100 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 9155.072030 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -5753.944110 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 1653.499677 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99625 ============================== Iteration 1 Current scale = 0.99625 Pressure = 35006.212600 New scale = 1.0062499999999999 ============================== Iteration 2 Current scale = 1.0062499999999999 Pressure = -27323.931300 Step reduced to 0.005 New scale = 1.00125 ============================== Iteration 3 Current scale = 1.00125 Pressure = 2320.139940 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 95126.176000 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = 33652.197800 New scale = 1.02125 ============================== Iteration 3 Current scale = 1.02125 Pressure = -11744.204380 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = 10745.966964 Step reduced to 0.0025 New scale = 1.01875 ============================== Iteration 5 Current scale = 1.01875 Pressure = -579.878158 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01875 ============================== Iteration 1 Current scale = 1.01875 Pressure = 33267.393400 New scale = 1.02875 ============================== Iteration 2 Current scale = 1.02875 Pressure = -10895.254322 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 3 Current scale = 1.0237500000000002 Pressure = 8446.728210 Step reduced to 0.0025 New scale = 1.02625 ============================== Iteration 4 Current scale = 1.02625 Pressure = -291.349152 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6613.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6607.8552543873911 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 56014.630500 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = 21272.072800 New scale = 1.0462500000000001 ============================== Iteration 3 Current scale = 1.0462500000000001 Pressure = -6974.697490 Step reduced to 0.005 New scale = 1.0412500000000002 ============================== Iteration 4 Current scale = 1.0412500000000002 Pressure = 2974.478347 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/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 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10818.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10797.747200249725 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 27675.180035 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -12842.985061 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = 1634.794190 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/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 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10890.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10843.457144291349 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 5686.546290 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -31579.751840 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -10979.810328 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 4777.905201 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 3788.118250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 6461.809500 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = -32009.864600 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = -15775.849570 New scale = 1.0262500000000006 ============================== Iteration 4 Current scale = 1.0262500000000006 Pressure = 7703.207130 Step reduced to 0.0025 New scale = 1.0287500000000005 ============================== Iteration 5 Current scale = 1.0287500000000005 Pressure = -4377.414160 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 6037.917836 New scale = 1.0412500000000002 ============================== Iteration 2 Current scale = 1.0412500000000002 Pressure = -27593.054890 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = -8553.192930 New scale = 1.0312500000000004 ============================== Iteration 4 Current scale = 1.0312500000000004 Pressure = 5096.707308 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 5 Current scale = 1.0337500000000004 Pressure = -177.759850 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 1977.1739399517808 STD_LMP = 58.14663933281517 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.04686392 PBE_energy_eV_per_atom = -7.01631293 N_solid_PBE = 5 SEM_lammps_solid_PBE = 8.40295793e-03 eV/atom SEM_PBE_solid = 9.33088243e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.77391193 PBE_energy_eV_per_atom = -6.73614231 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 2.19972080e-03 eV/atom SEM_PBE_liquid = 2.78735692e-03 eV/atom DH_LMP_raw_PBE = 0.27295199 eV/atom DH_LMP_PBE = 0.26131699 eV/atom DH_PBE = 0.26853562 eV/atom STD_DH_LMP_PBE = 8.68610808e-03 eV/atom STD_DH_PBE = 9.73831225e-03 eV/atom COV_DH_PBE_LMP = 7.49773221e-05 (eV/atom)^2 Cp_solid_PBE = 3.06349020e-04 eV/atom/K Cp_liquid_PBE = 3.91750980e-04 eV/atom/K Cp_avg_PBE = 3.49050000e-04 eV/atom/K DeltaT_PBE = 33.33 K DH_raw_PBE = 0.28017062 eV/atom MT_PBE = 2031.79141161 K STD_PBE = 68.84000622 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1977.1739399517808 STD_LMP = 58.14663933281517 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.04686392 R2SCAN_energy_eV_per_atom = -23.87045984 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 8.40295793e-03 eV/atom SEM_R2SCAN_solid = 1.03048485e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.77391193 R2SCAN_energy_eV_per_atom = -23.58221090 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 2.19972080e-03 eV/atom SEM_R2SCAN_liquid = 5.94376291e-04 eV/atom DH_LMP_raw_R2SCAN = 0.27295199 eV/atom DH_LMP_R2SCAN = 0.26131699 eV/atom DH_R2SCAN = 0.27661395 eV/atom STD_DH_LMP_R2SCAN = 8.68610808e-03 eV/atom STD_DH_R2SCAN = 1.03219759e-02 eV/atom COV_DH_R2SCAN_LMP = 8.61935157e-05 (eV/atom)^2 Cp_solid_R2SCAN = 3.06349020e-04 eV/atom/K Cp_liquid_R2SCAN = 3.91750980e-04 eV/atom/K Cp_avg_R2SCAN = 3.49050000e-04 eV/atom/K DeltaT_R2SCAN = 33.33 K DH_raw_R2SCAN = 0.28824895 eV/atom MT_R2SCAN = 2092.91359257 K STD_R2SCAN = 65.42994232 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 3303.660680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 2371.140849 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 2 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2000.93 K Uncertainty = 577.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2000.9270960319998 578.96121940419471 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 2 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 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: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = -29482.376360 Step reduced to 0.005 New scale = 1.0237500000000006 ============================== Iteration 2 Current scale = 1.0237500000000006 Pressure = -8903.237959 New scale = 1.0187500000000007 ============================== Iteration 3 Current scale = 1.0187500000000007 Pressure = 13435.078810 Step reduced to 0.0025 New scale = 1.0212500000000007 ============================== Iteration 4 Current scale = 1.0212500000000007 Pressure = 965.534050 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 9649.211740 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = -27267.471250 Step reduced to 0.005 New scale = 1.0337500000000006 ============================== Iteration 3 Current scale = 1.0337500000000006 Pressure = -9717.410500 New scale = 1.0287500000000007 ============================== Iteration 4 Current scale = 1.0287500000000007 Pressure = 9220.803600 Step reduced to 0.0025 New scale = 1.0312500000000007 ============================== Iteration 5 Current scale = 1.0312500000000007 Pressure = -2580.603670 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 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 2000 | 2 | 2 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1959.44 K Uncertainty = 150.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1958.7822914167714 152.12722028692360 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 2 2 4 2200 0 1 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 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 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = -9753.418470 Step reduced to 0.005 New scale = 1.0237500000000006 ============================== Iteration 2 Current scale = 1.0237500000000006 Pressure = 9566.163490 Step reduced to 0.0025 New scale = 1.0262500000000006 ============================== Iteration 3 Current scale = 1.0262500000000006 Pressure = 158.068520 Converged! Now running full trajectory... Completed! ============================== 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: 1.0312500000000007 ============================== Iteration 1 Current scale = 1.0312500000000007 Pressure = -500.554650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0312500000000007 ============================== Iteration 1 Current scale = 1.0312500000000007 Pressure = -1090.695080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0312500000000007 ============================== Iteration 1 Current scale = 1.0312500000000007 Pressure = 4601.273250 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 0 | 1 | 1 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1840.30 K Uncertainty = 182.07 K ================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1840.5752050623607 181.07130307616586 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 2 2 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0212500000000007 ============================== Iteration 1 Current scale = 1.0212500000000007 Pressure = 4910.764387 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0212500000000007 ============================== Iteration 1 Current scale = 1.0212500000000007 Pressure = 4361.298110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0212500000000007 ============================== Iteration 1 Current scale = 1.0212500000000007 Pressure = -1491.785600 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0262500000000006 ============================== Iteration 1 Current scale = 1.0262500000000006 Pressure = 3240.431964 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0262500000000006 ============================== Iteration 1 Current scale = 1.0262500000000006 Pressure = -2917.082160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0262500000000006 ============================== Iteration 1 Current scale = 1.0262500000000006 Pressure = -11101.487580 Step reduced to 0.005 New scale = 1.0212500000000007 ============================== Iteration 2 Current scale = 1.0212500000000007 Pressure = 9825.288580 Step reduced to 0.0025 New scale = 1.0237500000000006 ============================== Iteration 3 Current scale = 1.0237500000000006 Pressure = -2588.988787 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/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 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1977.12 K Uncertainty = 58.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1976.5645382133007 58.160506386121369 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 2 2 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 current fit 1 1976.5645382133007 58.160506386121369 possibilities: current fit 1 1976.9640027342125 57.937012290805896 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 -7.214071 0.129253 1004.873251 14.649697 -3720.283760 0.00000068 up 1.510e-08 Fm-3m (225) 1500/1 -7.128385 0.192363 1495.513515 14.954662 -8329.648262 0.00000172 up 8.790e-08 P1 (1) 1750/1 -7.086679 0.221770 1724.139260 14.986213 9496.445430 -0.00000203 down 5.500e-08 P1 (1) 1750/2 -7.100636 0.225491 1753.070580 14.839151 26797.309000 -0.00001086 down 2.270e-08 P1 (1) 1750/3 -7.098195 0.223504 1737.622335 14.846804 26476.931090 -0.00001123 down 6.160e-09 1750/4 -7.085177 0.219463 1706.202775 14.984760 11017.691167 -0.00000380 down 7.640e-08 P1 (1) 1875/1 -6.823545 0.236843 1841.321265 16.065162 1516.938620 0.00000540 up 1.640e-05 P1 (1) 1875/2 -7.074598 0.242080 1882.041400 14.894293 31178.009300 -0.00001724 down 6.010e-08 P1 (1) 1875/3 -7.006879 0.245790 1910.879780 15.524803 -27356.710895 -0.00002691 down 2.720e-07 P1 (1) 1875/4 -7.074874 0.243929 1896.411045 14.911499 29018.375200 -0.00001618 down 1.330e-08 P1 (1) 2000/1 -6.989398 0.261964 2036.627795 15.446187 -6100.496475 -0.00001961 down 1.140e-06 P1 (1) 2000/2 -6.763749 0.256264 1992.308230 16.467078 -10394.355758 0.00000598 up 3.690e-05 P1 (1) 2000/3 -6.997350 0.259763 2019.514955 15.452519 -12116.759630 -0.00002297 down 3.530e-08 P1 (1) 2000/4 -6.758428 0.257267 2000.106680 16.502988 -13228.805920 0.00000950 up 4.760e-05 P1 (1) 2200/1 -6.717316 0.283369 2203.035785 16.710465 -13643.946405 0.00000903 up 5.510e-05 P1 (1) 2200/2 -6.719094 0.283612 2204.927585 16.704314 -12259.876900 0.00000602 up 5.190e-05 P1 (1) 2200/3 -6.714988 0.283766 2206.124620 16.737397 -14316.701000 0.00000897 up 6.750e-05 P1 (1) 2200/4 -6.715013 0.282903 2199.412325 16.751662 -13753.297857 0.00001014 up 6.860e-05 P1 (1) 2400/1 -6.654431 0.307621 2391.585755 17.090498 -16887.614245 0.00001279 up 7.320e-05 P1 (1) 2400/2 -6.686079 0.312158 2426.858630 16.903032 -14531.271050 0.00000890 up 5.620e-05 P1 (1) 2400/3 -6.669099 0.307556 2391.074955 16.993928 -17930.159970 0.00000913 up 7.590e-05 P1 (1) 2400/4 -6.665204 0.309558 2406.638765 16.999518 -13872.551975 0.00001177 up 7.420e-05 P1 (1) 2800/1 -6.591324 0.359725 2796.661020 17.370272 -11723.540165 0.00001018 up 9.490e-05 P1 (1) 500/1 -7.281779 0.063974 497.358657 14.423739 1505.185407 -0.00000004 down 5.560e-09 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/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 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1977.17 K Uncertainty = 58.15 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/fbc3466d-a3bb-4341-a700-b44fc532224e/Rh/Dir_lammps/cost_table.out Collected 87 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 87 Total wall time = 3:41:24 Total seconds = 13284 Total GPU hours = 3.69 ====================================