======================================================================================================= 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: -2.0809730000000002 0.0000000000000000 10.404865000000001 10.404865000000001 4.1619460000000004 2.0809730000000002 -4.1619460000000004 10.404865000000001 -2.0809730000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.611 11.398 11.398 91.910 96.167 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -2.2130335943305064E-002 7.9036914083232365E-002 -3.1614765633292949E-002 9.4844296899878854E-003 3.4776242196622245E-002 8.2198390646561661E-002 9.1682820336549550E-002 1.5807382816646474E-002 -6.3229531266585891E-003 In SUPER-cell, number of atoms: 76 76 total: 152 POSCAR_STRCT atoms = 152 Accepted radius = 11 with 152 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps ['V', 'C'] elements: ['V', 'C'] counts: [76, 76] solid atom IDs: 1:152 liquid atom IDs: 153:304 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 = -7504.082290 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 33466.127700 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 12440.303743 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -7504.082290 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 2302.911607 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 72327.520000 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -6087.227911 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = 38262.589500 Step reduced to 0.0025 New scale = 1.0062499999999999 ============================== Iteration 4 Current scale = 1.0062499999999999 Pressure = 16422.592780 New scale = 1.0087499999999998 ============================== Iteration 5 Current scale = 1.0087499999999998 Pressure = -5048.645440 Step reduced to 0.00125 New scale = 1.0074999999999998 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0074999999999998 ============================== Iteration 1 Current scale = 1.0074999999999998 Pressure = 103146.684000 New scale = 1.0174999999999998 ============================== Iteration 2 Current scale = 1.0174999999999998 Pressure = 36832.534210 New scale = 1.0274999999999999 ============================== Iteration 3 Current scale = 1.0274999999999999 Pressure = -13923.997843 Step reduced to 0.005 New scale = 1.0225 ============================== Iteration 4 Current scale = 1.0225 Pressure = 12479.823880 Step reduced to 0.0025 New scale = 1.025 ============================== Iteration 5 Current scale = 1.025 Pressure = 706.905383 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.025 ============================== Iteration 1 Current scale = 1.025 Pressure = 42005.679100 New scale = 1.035 ============================== Iteration 2 Current scale = 1.035 Pressure = -5873.438450 Step reduced to 0.005 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 15601.944410 Step reduced to 0.0025 New scale = 1.0325 ============================== Iteration 4 Current scale = 1.0325 Pressure = -5922.877555 Step reduced to 0.00125 New scale = 1.03125 ============================== Iteration 5 Current scale = 1.03125 Pressure = 6127.833070 Step reduced to 0.000625 New scale = 1.031875 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/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 = 6606.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.1134499371519 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: 1.031875 ============================== Iteration 1 Current scale = 1.031875 Pressure = 51402.617500 New scale = 1.041875 ============================== Iteration 2 Current scale = 1.041875 Pressure = 9944.283490 New scale = 1.0518750000000001 ============================== Iteration 3 Current scale = 1.0518750000000001 Pressure = -13613.659820 Step reduced to 0.005 New scale = 1.0468750000000002 ============================== Iteration 4 Current scale = 1.0468750000000002 Pressure = -18546.852171 New scale = 1.0418750000000003 ============================== Iteration 5 Current scale = 1.0418750000000003 Pressure = 10200.820800 Step reduced to 0.0025 New scale = 1.0443750000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/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 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10791.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10785.057204310546 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: 1.031875 ============================== Iteration 1 Current scale = 1.031875 Pressure = 29810.292800 New scale = 1.041875 ============================== Iteration 2 Current scale = 1.041875 Pressure = -10673.190380 Step reduced to 0.005 New scale = 1.0368750000000002 ============================== Iteration 3 Current scale = 1.0368750000000002 Pressure = 3611.405610 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/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 = 10862.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10871.827111724189 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: 1.031875 ============================== Iteration 1 Current scale = 1.031875 Pressure = 101.309801 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.031875 ============================== Iteration 1 Current scale = 1.031875 Pressure = 5736.546340 New scale = 1.041875 ============================== Iteration 2 Current scale = 1.041875 Pressure = -35998.873000 Step reduced to 0.005 New scale = 1.0368750000000002 ============================== Iteration 3 Current scale = 1.0368750000000002 Pressure = -13342.829360 New scale = 1.0318750000000003 ============================== Iteration 4 Current scale = 1.0318750000000003 Pressure = 4332.110550 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps ['V', 'C'] elements: ['V', 'C'] counts: [76, 76] solid atom IDs: 1:152 liquid atom IDs: 153:304 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 0 | 2 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2034.07 K Uncertainty = 10717.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2034.0722972999999 10700.113000171739 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 0 2 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 1200 ... Using scale from current temperature folder: 1.0318750000000003 ============================== Iteration 1 Current scale = 1.0318750000000003 Pressure = 8930.433930 New scale = 1.0418750000000003 ============================== Iteration 2 Current scale = 1.0418750000000003 Pressure = -31648.009616 Step reduced to 0.005 New scale = 1.0368750000000004 ============================== Iteration 3 Current scale = 1.0368750000000004 Pressure = -16403.823410 New scale = 1.0318750000000005 ============================== Iteration 4 Current scale = 1.0318750000000005 Pressure = 5773.434060 Step reduced to 0.0025 New scale = 1.0343750000000005 ============================== Iteration 5 Current scale = 1.0343750000000005 Pressure = -4334.848096 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0343750000000005 ============================== Iteration 1 Current scale = 1.0343750000000005 Pressure = -8828.623890 Step reduced to 0.005 New scale = 1.0293750000000006 ============================== Iteration 2 Current scale = 1.0293750000000006 Pressure = 28505.726600 Step reduced to 0.0025 New scale = 1.0318750000000005 ============================== Iteration 3 Current scale = 1.0318750000000005 Pressure = 5300.239790 New scale = 1.0343750000000005 ============================== Iteration 4 Current scale = 1.0343750000000005 Pressure = -2492.873680 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: 1.0368750000000002 ============================== Iteration 1 Current scale = 1.0368750000000002 Pressure = 13308.723700 New scale = 1.0468750000000002 ============================== Iteration 2 Current scale = 1.0468750000000002 Pressure = -23464.505470 Step reduced to 0.005 New scale = 1.0418750000000003 ============================== Iteration 3 Current scale = 1.0418750000000003 Pressure = -8365.430620 New scale = 1.0368750000000004 ============================== Iteration 4 Current scale = 1.0368750000000004 Pressure = 9819.964740 Step reduced to 0.0025 New scale = 1.0393750000000004 ============================== Iteration 5 Current scale = 1.0393750000000004 Pressure = -6937.075673 Step reduced to 0.00125 New scale = 1.0381250000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0381250000000004 ============================== Iteration 1 Current scale = 1.0381250000000004 Pressure = 13632.976040 New scale = 1.0481250000000004 ============================== Iteration 2 Current scale = 1.0481250000000004 Pressure = -38193.710290 Step reduced to 0.005 New scale = 1.0431250000000005 ============================== Iteration 3 Current scale = 1.0431250000000005 Pressure = -15203.134730 New scale = 1.0381250000000006 ============================== Iteration 4 Current scale = 1.0381250000000006 Pressure = 5187.212350 Step reduced to 0.0025 New scale = 1.0406250000000006 ============================== Iteration 5 Current scale = 1.0406250000000006 Pressure = -3221.820110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0406250000000006 ============================== Iteration 1 Current scale = 1.0406250000000006 Pressure = -4260.009541 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps ['V', 'C'] elements: ['V', 'C'] counts: [76, 76] solid atom IDs: 1:152 liquid atom IDs: 153:304 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 1 | 4 2400 | 0 | 3 | 3 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2010.77 K Uncertainty = 10469.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2010.7747193540001 10464.104654022671 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 0 3 3 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: 1.0343750000000005 ============================== Iteration 1 Current scale = 1.0343750000000005 Pressure = -24614.554330 Step reduced to 0.005 New scale = 1.0293750000000006 ============================== Iteration 2 Current scale = 1.0293750000000006 Pressure = -11452.701000 New scale = 1.0243750000000007 ============================== Iteration 3 Current scale = 1.0243750000000007 Pressure = 24444.741600 Step reduced to 0.0025 New scale = 1.0268750000000006 ============================== Iteration 4 Current scale = 1.0268750000000006 Pressure = 16628.626630 New scale = 1.0293750000000006 ============================== Iteration 5 Current scale = 1.0293750000000006 Pressure = -5237.032290 Step reduced to 0.00125 New scale = 1.0281250000000006 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: 1.0406250000000006 ============================== Iteration 1 Current scale = 1.0406250000000006 Pressure = -21720.962930 Step reduced to 0.005 New scale = 1.0356250000000007 ============================== Iteration 2 Current scale = 1.0356250000000007 Pressure = -2266.276190 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 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 2000 | 3 | 1 | 4 2200 | 0 | 1 | 1 2400 | 0 | 3 | 3 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2067.14 K Uncertainty = 154.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2066.9186736290699 155.55339913178406 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 0 3 3 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: 1.0343750000000005 ============================== Iteration 1 Current scale = 1.0343750000000005 Pressure = -13760.425290 Step reduced to 0.005 New scale = 1.0293750000000006 ============================== Iteration 2 Current scale = 1.0293750000000006 Pressure = 13705.592440 Step reduced to 0.0025 New scale = 1.0318750000000005 ============================== Iteration 3 Current scale = 1.0318750000000005 Pressure = -9003.048450 Step reduced to 0.00125 New scale = 1.0306250000000006 ============================== Iteration 4 Current scale = 1.0306250000000006 Pressure = 3789.214760 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: 1.0356250000000007 ============================== Iteration 1 Current scale = 1.0356250000000007 Pressure = 551.234840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0356250000000007 ============================== Iteration 1 Current scale = 1.0356250000000007 Pressure = 5438.811820 New scale = 1.0456250000000007 ============================== Iteration 2 Current scale = 1.0456250000000007 Pressure = -30851.554277 Step reduced to 0.005 New scale = 1.0406250000000008 ============================== Iteration 3 Current scale = 1.0406250000000008 Pressure = -16712.244921 New scale = 1.035625000000001 ============================== Iteration 4 Current scale = 1.035625000000001 Pressure = -668.126291 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.035625000000001 ============================== Iteration 1 Current scale = 1.035625000000001 Pressure = 863.002310 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps ['V', 'C'] elements: ['V', 'C'] counts: [76, 76] solid atom IDs: 1:152 liquid atom IDs: 153:304 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 0 | 3 | 3 2400 | 0 | 3 | 3 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2038.11 K Uncertainty = 62.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2038.0543108783318 62.564827065527354 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 0 3 3 2400 0 3 3 2800 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 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: 1.0306250000000006 ============================== Iteration 1 Current scale = 1.0306250000000006 Pressure = -4693.967580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0306250000000006 ============================== Iteration 1 Current scale = 1.0306250000000006 Pressure = 823.358280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0306250000000006 ============================== Iteration 1 Current scale = 1.0306250000000006 Pressure = 6766.388490 New scale = 1.0406250000000006 ============================== Iteration 2 Current scale = 1.0406250000000006 Pressure = -42764.424100 Step reduced to 0.005 New scale = 1.0356250000000007 ============================== Iteration 3 Current scale = 1.0356250000000007 Pressure = -20611.483773 New scale = 1.0306250000000008 ============================== Iteration 4 Current scale = 1.0306250000000008 Pressure = 2860.972380 Converged! Now running full trajectory... Completed! ============================== 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 1300 ... Using scale from current temperature folder: 1.035625000000001 ============================== Iteration 1 Current scale = 1.035625000000001 Pressure = 13866.990570 New scale = 1.045625000000001 ============================== Iteration 2 Current scale = 1.045625000000001 Pressure = -33117.356800 Step reduced to 0.005 New scale = 1.040625000000001 ============================== Iteration 3 Current scale = 1.040625000000001 Pressure = -24000.414140 New scale = 1.0356250000000011 ============================== Iteration 4 Current scale = 1.0356250000000011 Pressure = -480.210150 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 11 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 | 2 | 2 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 3 | 3 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1940.56 K Uncertainty = 142.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1940.6901030322119 143.44470223625581 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 2 2 4 2000 3 1 4 2200 0 4 4 2400 0 3 3 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 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 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: 1.0281250000000006 ============================== Iteration 1 Current scale = 1.0281250000000006 Pressure = 7332.831120 New scale = 1.0381250000000006 ============================== Iteration 2 Current scale = 1.0381250000000006 Pressure = -35597.786600 Step reduced to 0.005 New scale = 1.0331250000000007 ============================== Iteration 3 Current scale = 1.0331250000000007