======================================================================================================= 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: 6.2555641600000005 -6.5009738099999996 6.7656542399999999 8.7577872499999998 2.1669912700000000 -6.7656542399999999 2.5022230900000011 8.6679650800000001 6.7656542399999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.277 11.277 11.277 92.288 87.712 92.288 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 5.1236449407458057E-002 7.1731029170441274E-002 2.0494579762983217E-002 -5.3246448945118693E-002 1.7748836601634250E-002 7.0995285546752954E-002 4.9268455275558579E-002 -4.9268455275558592E-002 4.9268455275558579E-002 In SUPER-cell, number of atoms: 78 78 total: 156 POSCAR_STRCT atoms = 156 Accepted radius = 11 with 156 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps ['B', 'N'] elements: ['B', 'N'] counts: [78, 78] solid atom IDs: 1:156 liquid atom IDs: 157:312 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 = 9216.044070 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -48471.926600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -20856.818400 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 9216.063500 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -5884.912950 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 8403.126170 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -51164.260900 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -22618.672300 New scale = 1.0012500000000004 ============================== Iteration 4 Current scale = 1.0012500000000004 Pressure = 8401.532580 Step reduced to 0.0025 New scale = 1.0037500000000004 ============================== Iteration 5 Current scale = 1.0037500000000004 Pressure = -5889.580240 Step reduced to 0.00125 New scale = 1.0025000000000004 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000004 ============================== Iteration 1 Current scale = 1.0025000000000004 Pressure = 9347.080025 New scale = 1.0125000000000004 ============================== Iteration 2 Current scale = 1.0125000000000004 Pressure = -47957.777300 Step reduced to 0.005 New scale = 1.0075000000000005 ============================== Iteration 3 Current scale = 1.0075000000000005 Pressure = -23666.527660 New scale = 1.0025000000000006 ============================== Iteration 4 Current scale = 1.0025000000000006 Pressure = 7002.901825 Step reduced to 0.0025 New scale = 1.0050000000000006 ============================== Iteration 5 Current scale = 1.0050000000000006 Pressure = -9466.438480 Step reduced to 0.00125 New scale = 1.0037500000000006 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0037500000000006 ============================== Iteration 1 Current scale = 1.0037500000000006 Pressure = 39677.589400 New scale = 1.0137500000000006 ============================== Iteration 2 Current scale = 1.0137500000000006 Pressure = 12400.345320 New scale = 1.0237500000000006 ============================== Iteration 3 Current scale = 1.0237500000000006 Pressure = -8130.814950 Step reduced to 0.005 New scale = 1.0187500000000007 ============================== Iteration 4 Current scale = 1.0187500000000007 Pressure = 13958.654060 Step reduced to 0.0025 New scale = 1.0212500000000007 ============================== Iteration 5 Current scale = 1.0212500000000007 Pressure = 6943.925530 New scale = 1.0237500000000006 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/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 = 6627.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6609.5732661866141 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: 1.0237500000000006 ============================== Iteration 1 Current scale = 1.0237500000000006 Pressure = 19141.914000 New scale = 1.0337500000000006 ============================== Iteration 2 Current scale = 1.0337500000000006 Pressure = -6554.301300 Step reduced to 0.005 New scale = 1.0287500000000007 ============================== Iteration 3 Current scale = 1.0287500000000007 Pressure = 17932.336720 Step reduced to 0.0025 New scale = 1.0312500000000007 ============================== Iteration 4 Current scale = 1.0312500000000007 Pressure = 5688.482470 New scale = 1.0337500000000006 ============================== Iteration 5 Current scale = 1.0337500000000006 Pressure = -4773.328198 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/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 = 10802.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10795.607943826650 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: 1.0237500000000006 ============================== Iteration 1 Current scale = 1.0237500000000006 Pressure = 8590.967400 New scale = 1.0337500000000006 ============================== Iteration 2 Current scale = 1.0337500000000006 Pressure = 739.649890 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/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 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10421.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10442.361377480587 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = -4982.432920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 6172.893180 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = -19902.972020 Step reduced to 0.005 New scale = 1.0387500000000007 ============================== Iteration 3 Current scale = 1.0387500000000007 Pressure = -12701.023691 New scale = 1.0337500000000008 ============================== Iteration 4 Current scale = 1.0337500000000008 Pressure = -9514.505450 New scale = 1.028750000000001 ============================== Iteration 5 Current scale = 1.028750000000001 Pressure = 7473.189460 Step reduced to 0.0025 New scale = 1.0312500000000009 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0312500000000009 ============================== Iteration 1 Current scale = 1.0312500000000009 Pressure = -3019.244690 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 4133.522891 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2948.3920715693803 STD_LMP = 124.89709085592114 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 = 2948.3920715693803 STD_LMP = 124.89709085592114 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 === Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 1380.313919 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = -2727.885660 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 11 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 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2812.98 K Uncertainty = 6914.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2812.9785644606236 6903.2370491499378 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = -1231.645360 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2828.02 K Uncertainty = 8957.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2828.0155034182785 8978.0493444233543 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 9535.433100 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = -5571.244940 Step reduced to 0.005 New scale = 1.0387500000000007 ============================== Iteration 3 Current scale = 1.0387500000000007 Pressure = 10061.652010 Step reduced to 0.0025 New scale = 1.0412500000000007 ============================== Iteration 4 Current scale = 1.0412500000000007 Pressure = 2303.173880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = -4529.052960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = -17205.229330 Step reduced to 0.005 New scale = 1.0362500000000008 ============================== Iteration 2 Current scale = 1.0362500000000008 Pressure = 5393.854370 Step reduced to 0.0025 New scale = 1.0387500000000007 ============================== Iteration 3 Current scale = 1.0387500000000007 Pressure = 2383.997750 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 4 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2985.48 K Uncertainty = 10647.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2985.4784770090005 10667.995118777722 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 1 3 4 === Find next job to run = next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 3600.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0387500000000007 ============================== Iteration 1 Current scale = 1.0387500000000007 Pressure = 8200.487940 New scale = 1.0487500000000007 ============================== Iteration 2 Current scale = 1.0487500000000007 Pressure = 588.725520 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 5 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2987.99 K Uncertainty = 10663.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2987.9885904133016 10616.332464568663 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 1 3 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = -2350.608770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = 9472.843290 New scale = 1.0587500000000007 ============================== Iteration 2 Current scale = 1.0587500000000007 Pressure = -11881.663770 Step reduced to 0.005 New scale = 1.0537500000000009 ============================== Iteration 3 Current scale = 1.0537500000000009 Pressure = -8502.480920 New scale = 1.048750000000001 ============================== Iteration 4 Current scale = 1.048750000000001 Pressure = -2995.226050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -2009.385970 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/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 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2994.99 K Uncertainty = 170.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2995.5615191256516 171.37422276809801 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 1 3 4 3600 0 4 4 current fit 1 2995.5615191256516 171.37422276809801 possibilities: current fit 1 2994.9326923535168 170.96186612423551 possibilities: 500.00000000000000 2 0 2 1 2995.9745367668979 172.59057765923410 1000.0000000000000 2 0 2 1 2995.9357929625221 171.34745060955009 1000.0000000000000 2 0 2 1 2994.8994298913713 171.07831349542889 1500.0000000000000 2 0 2 1 2995.2666819315509 170.25267835873700 1500.0000000000000 2 0 2 1 2995.8366723257054 170.23535670203208 2000.0000000000000 2 0 2 1 2995.6967095881560 166.64074465954809 2000.0000000000000 2 0 2 1 2995.3197114901950 166.38297251552021 2400.0000000000000 8 0 8 1 3005.9469589221872 144.75383358452569 2400.0000000000000 7 1 8 1 3003.4229928253144 348.93187829971941 2800.0000000000000 6 2 8 1 3006.1883990869719 158.36136041664830 2800.0000000000000 5 3 8 1 2938.4034076472090 173.35310644060036 3200.0000000000000 2 6 8 1 2979.6947272012571 141.29240739927127 3200.0000000000000 3 5 8 1 3066.6157383418495 189.70243737461240 3600.0000000000000 0 8 8 1 2962.7076294306503 130.78826937110426 750.00000000000000 4 0 4 1 2995.6436643777697 171.65137414173566 1250.0000000000000 4 0 4 1 2995.5449251686050 170.67765354906086 1750.0000000000000 4 0 4 1 2995.9314123570953 163.37122306843011 2200.0000000000000 4 0 4 1 2999.4231008077604 152.90956282944521 2600.0000000000000 3 1 4 1 2976.7532059532182 202.69246611329726 3000.0000000000000 2 2 4 1 2999.0797263812146 149.11165087133631 3400.0000000000000 0 4 4 1 2948.2862027801675 125.07729804902924 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0387500000000007 ============================== Iteration 1 Current scale = 1.0387500000000007 Pressure = -776.076100 Converged! Now running full trajectoryCompleted! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0387500000000007 ============================== Iteration 1 Current scale = 1.0387500000000007 Pressure = 7594.396530 New scale = 1.0487500000000007 ============================== Iteration 2 Current scale = 1.0487500000000007 Pressure = -6894.586518 Step reduced to 0.005 New scale = 1.0437500000000008 ============================== Iteration 3 Current scale = 1.0437500000000008 Pressure = 286.003144 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 11067.794784 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = -7055.349390 Step reduced to 0.005 New scale = 1.048750000000001 ============================== Iteration 3 Current scale = 1.048750000000001 Pressure = -14213.757770 New scale = 1.043750000000001 ============================== Iteration 4 Current scale = 1.043750000000001 Pressure = 7383.341540 Step reduced to 0.0025 New scale = 1.046250000000001 ============================== Iteration 5 Current scale = 1.046250000000001 Pressure = 1997.958040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.046250000000001 ============================== Iteration 1 Current scale = 1.046250000000001 Pressure = 4478.213250 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/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 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2948.31 K Uncertainty = 124.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2948.3988831325237 125.05272095120698 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 1 3 4 3400 0 4 4 3600 0 4 4 current fit 1 2948.3988831325237 125.05272095120698 possibilities: current fit 1 2948.7196884527589 125.27378292134252 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 -8.640583 0.127806 991.932383 9.356098 201.202591 0.00000027 up 1.560e-08 P1 (1) 1500/1 -8.574133 0.194231 1507.467840 9.355957 2873.149889 -0.00000004 down 7.430e-10 P1 (1) 2000/1 -8.226268 0.256238 1988.714470 9.911466 1372.831613 -0.00000361 down 8.030e-09 P1 (1) 2400/1 -8.135068 0.311730 2419.399375 10.248074 -8355.454948 -0.00000908 down 1.540e-06 P1 (1) 2400/2 -8.096475 0.309891 2405.129710 10.082978 2069.007392 -0.00000233 down 9.160e-07 P1 (1) 2400/3 -8.195612 0.309991 2405.907395 10.017330 5549.353337 -0.00001895 down 1.050e-06 P1 (1) 2400/4 -8.089078 0.313797 2435.441440 10.278796 -11824.021737 -0.00001141 down 1.150e-06 P1 (1) 2800/1 -8.143619 0.366759 2846.496290 10.143875 -7171.622125 -0.00001717 down 8.780e-06 P1 (1) 2800/2 -8.150179 0.365471 2836.496605 10.381745 -29253.397050 -0.00002621 down 4.340e-07 P1 (1) 2800/3 -8.130005 0.363306 2819.696115 10.127439 -6868.537510 -0.00001272 down 3.140e-07 P1 (1) 2800/4 -8.225433 0.367125 2849.337345 10.119757 -18685.956630 -0.00001849 down 7.810e-07 P1 (1) 3200/1 -8.089728 0.417891 3243.337340 10.301283 -3016.952061 -0.00002231 down 3.520e-06 P1 (1) 3200/2 -8.083149 0.414690 3218.495850 10.427339 -14413.072026 -0.00003059 down 2.320e-06 P1 (1) 3200/3 -8.109977 0.425928 3305.720220 10.433533 -4442.827771 -0.00004091 down 5.000e-06 P1 (1) 3200/4 -8.014599 0.410716 3187.657160 10.281395 -11010.897671 -0.00001176 down 4.800e-06 P1 (1) 3400/1 -7.920558 0.440136 3415.990045 10.629456 -6908.331365 -0.00000960 down 1.930e-05 P1 (1) 3400/2 -8.052767 0.445880 3460.572115 10.486143 -31207.849245 -0.00003575 down 5.210e-06 P1 (1) 3400/3 -8.007712 0.448442 3480.454160 10.577610 -13105.535470 -0.00003021 down 5.890e-06 P1 (1) 3400/4 -7.868899 0.435009 3376.195975 10.879518 -14057.355880 -0.00001187 down 1.620e-05 P1 (1) 3600/1 -7.787834 0.468515 3636.246925 11.178277 12409.135950 -0.00001981 down 2.240e-05 P1 (1) 3600/2 -7.829245 0.461265 3579.976950 10.975958 -8406.876322 -0.00001722 down 1.080e-05 P1 (1) 3600/3 -7.949235 0.462492 3589.500265 10.622851 -23220.503310 -0.00002463 down 8.680e-06 P1 (1) 3600/4 -7.947172 0.471760 3661.425685 10.732863 -23946.132000 -0.00002631 down 3.590e-06 P1 (1) 500/1 -8.708945 0.064354 499.462427 9.333499 -757.076249 -0.00000001 down 5.850e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/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 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2948.39 K Uncertainty = 124.90 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/92217566-657c-4d9d-95cf-b91a1ab65e5c/B2N2/Dir_lammps/cost_table.out Collected 88 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 88 Total wall time = 3:26:18 Total seconds = 12378 Total GPU hours = 3.44 ====================================