======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 32 total: 48 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 32 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 9.4257320000000000 -9.4257320000000000 -0.0000000000000000 9.4257320000000000 9.4257320000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.330 13.330 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 32 total: 48 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 5.3046277997295062E-002 5.3046277997295062E-002 0.0000000000000000 -5.3046277997295062E-002 5.3046277997295062E-002 0.0000000000000000 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 12 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [32, 64] 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 = -1152.889201 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 = 13225.772598 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -22987.379600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5297.499762 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 13225.773055 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 4082.058769 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 17533.695490 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -17290.790680 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -986.388139 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 17873.088300 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -13065.930180 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 1359.163580 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/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 = 6623.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6606.5996668732132 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 30512.664100 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 4861.073152 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9714.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9747.8944588960694 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 28649.129230 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 6463.124260 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -14143.606100 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = -2847.723860 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14318.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14265.013483663186 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -18641.853340 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = -10380.775640 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = 2231.635496 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13750.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13772.230577987470 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 5500.241830 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -18754.490370 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -8438.726005 New scale = 1.027500000000001 ============================== Iteration 4 Current scale = 1.027500000000001 Pressure = 5643.703240 Step reduced to 0.0025 New scale = 1.030000000000001 ============================== Iteration 5 Current scale = 1.030000000000001 Pressure = -2521.565150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.030000000000001 ============================== Iteration 1 Current scale = 1.030000000000001 Pressure = 8617.602550 New scale = 1.040000000000001 ============================== Iteration 2 Current scale = 1.040000000000001 Pressure = -12716.607057 Step reduced to 0.005 New scale = 1.035000000000001 ============================== Iteration 3 Current scale = 1.035000000000001 Pressure = -4611.935742 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = -5179.464060 Step reduced to 0.005 New scale = 1.0300000000000011 ============================== Iteration 2 Current scale = 1.0300000000000011 Pressure = 2172.259168 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -7743.606287 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 698.447150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 634.092200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 11083.510430 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -13397.646629 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = -5726.451232 New scale = 1.0325000000000009 ============================== Iteration 4 Current scale = 1.0325000000000009 Pressure = 7041.629022 Step reduced to 0.0025 New scale = 1.0350000000000008 ============================== Iteration 5 Current scale = 1.0350000000000008 Pressure = -1090.462860 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 2800 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3218.64 K Uncertainty = 2988.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3218.6442367499994 2977.1777623330522 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 0 4 4 === Find next job to run === 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 7386.390720 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -18327.885300 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -8513.152010 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 7538.264250 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = -969.312870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -461.655626 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 1645.781010 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/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 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3298.14 K Uncertainty = 164.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3297.6995281860281 164.05114485834480 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 0 4 4 current fit 1 3297.6995281860281 164.05114485834480 possibilities: current fit 0 3297.6995281860281 164.05114485834480 possibilities: === Find next job to run === 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 next job: 8 MD duplicate(s) at 3200.0000000000000 K 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: 1.0300000000000011 ============================== Iteration 1 Current scale = 1.0300000000000011 Pressure = 3310.975617 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0300000000000011 ============================== Iteration 1 Current scale = 1.0300000000000011 Pressure = 10251.272217 New scale = 1.0400000000000011 ============================== Iteration 2 Current scale = 1.0400000000000011 Pressure = -7754.001230 Step reduced to 0.005 New scale = 1.0350000000000013 ============================== Iteration 3 Current scale = 1.0350000000000013 Pressure = 120.016600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0350000000000013 ============================== Iteration 1 Current scale = 1.0350000000000013 Pressure = -7581.342306 Step reduced to 0.005 New scale = 1.0300000000000014 ============================== Iteration 2 Current scale = 1.0300000000000014 Pressure = 5087.277293 Step reduced to 0.0025 New scale = 1.0325000000000013 ============================== Iteration 3 Current scale = 1.0325000000000013 Pressure = -1809.481530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = 3386.196047 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0300000000000011 ============================== Iteration 1 Current scale = 1.0300000000000011 Pressure = -4960.073710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0300000000000011 ============================== Iteration 1 Current scale = 1.0300000000000011 Pressure = -1069.130770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0300000000000011 ============================== Iteration 1 Current scale = 1.0300000000000011 Pressure = -7384.685128 Step reduced to 0.005 New scale = 1.0250000000000012 ============================== Iteration 2 Current scale = 1.0250000000000012 Pressure = 6151.437690 Step reduced to 0.0025 New scale = 1.0275000000000012 ============================== Iteration 3 Current scale = 1.0275000000000012 Pressure = -230.756393 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0275000000000012 ============================== Iteration 1 Current scale = 1.0275000000000012 Pressure = -122.811316 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 16 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 2800 | 4 | 0 | 4 3200 | 6 | 2 | 8 3400 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3417.10 K Uncertainty = 265.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3416.1278780238895 263.86673408976890 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 6 2 8 3400 2 2 4 3600 0 4 4 current fit 1 3416.1278780238895 263.86673408976890 possibilities: current fit 1 3417.3521573532767 267.19607271967766 possibilities: 500.00000000000000 2 0 2 1 3416.7348545187615 264.46539514147076 1000.0000000000000 2 0 2 1 3415.8856281738281 264.20040327894299 1000.0000000000000 2 0 2 1 3417.4766121579278 263.92478731252373 1500.0000000000000 2 0 2 1 3413.2425310400990 253.43150902351798 1500.0000000000000 2 0 2 1 3411.8454149211248 250.04722988281975 2000.0000000000000 2 0 2 1 3402.4377417188261 227.13484557559852 2000.0000000000000 2 0 2 1 3403.0824249449843 228.66575523382068 2800.0000000000000 8 0 8 1 3367.5194487721565 123.28191224791057 2800.0000000000000 7 1 8 1 3313.7208056671102 9589.4381223005803 3200.0000000000000 12 4 16 1 3429.8861303604431 257.99497193621534 3200.0000000000000 12 4 16 1 3431.8629908743851 259.66834431554742 3400.0000000000000 4 4 8 1 3428.1652651158565 247.29566584572615 3400.0000000000000 3 5 8 1 3331.1322509545530 102.57235979220100 3600.0000000000000 0 8 8 1 3318.3590409675521 73.521419908178970 750.00000000000000 4 0 4 1 3417.8788260368879 268.08591149280124 1250.0000000000000 4 0 4 1 3408.6741130859823 242.55401307816831 1750.0000000000000 4 0 4 1 3394.5415116262557 203.79003056089599 2400.0000000000000 4 0 4 1 3375.0750959372349 152.97649933816157 3000.0000000000000 3 1 4 1 3303.6623106358211 2487.4389711405370 3300.0000000000000 2 2 4 1 3387.8989234509986 208.61017804099376 3500.0000000000000 1 3 4 1 3352.2854636339084 110.26194225684867 === Find next job to run === 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 3400.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 8 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3400, 3400, 4 Adaptive temp step = 100 3400 3400, 3400, 4 Adaptive temp step = 100 3400 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 8 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1400 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 2914.600950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1500 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 4453.050030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1600 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 3873.827220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1700 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -5631.563546 Step reduced to 0.005 New scale = 1.030000000000001 ============================== Iteration 2 Current scale = 1.030000000000001 Pressure = 10783.130210 Step reduced to 0.0025 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = 11230.952390 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 781.920642 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 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 2800 | 4 | 0 | 4 3200 | 6 | 2 | 8 3400 | 2 | 2 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3318.32 K Uncertainty = 73.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3317.8375712474335 73.316853260862146 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 6 2 8 3400 2 2 4 3600 0 8 8 current fit 1 3317.8375712474335 73.316853260862146 possibilities: current fit 1 3317.9454872487704 73.122956137885012 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 -9.187375 0.128931 1002.678860 17.598753 132.338031 -0.00000008 down 1.280e-08 1500/1 -9.114127 0.191898 1492.358870 17.824023 4.807645 0.00000031 up 1.500e-08 2000/1 -9.044214 0.260740 2027.729880 17.989604 2488.510108 -0.00000145 down 3.310e-08 2800/1 -8.902384 0.358055 2784.535770 18.361120 6010.257374 -0.00000200 down 1.600e-08 2800/2 -8.900218 0.355013 2760.876215 18.328432 6867.207280 -0.00000361 down 1.730e-07 2800/3 -8.903850 0.360168 2800.971565 18.288108 8937.516710 -0.00000549 down 8.120e-08 2800/4 -8.900799 0.359051 2792.284050 18.288079 8847.010820 -0.00000367 down 1.410e-07 3200/1 -8.811739 0.413962 3219.315620 18.686960 2421.160018 -0.00000418 down 1.180e-07 3200/2 -8.825781 0.413414 3215.057945 18.579896 5716.089279 -0.00000335 down 1.030e-07 3200/3 -8.573298 0.408938 3180.248505 19.032549 1666.218563 0.00000179 up 3.070e-05 3200/4 -8.824556 0.410654 3193.587050 18.635861 3574.706554 -0.00001029 down 4.520e-07 3200/5 -8.772627 0.408830 3179.409605 18.758173 3719.215100 -0.00000196 down 1.740e-06 3200/6 -8.776037 0.414760 3225.521865 18.711040 6484.632489 -0.00000146 down 9.360e-07 3200/7 -8.743700 0.408307 3175.342015 18.951165 -3384.348530 -0.00000828 down 2.100e-06 3200/8 -8.773940 0.411397 3199.365505 18.801795 1263.112806 -0.00000244 down 3.100e-06 3400/1 -8.740219 0.444062 3453.396515 18.988115 -3710.255055 -0.00001014 down 9.250e-08 3400/2 -8.365042 0.443722 3450.753735 19.528248 3446.835807 0.00001111 up 7.750e-05 3400/3 -8.362069 0.431113 3352.696760 19.650317 2542.034963 0.00000814 up 7.260e-05 3400/4 -8.667644 0.439171 3415.366220 19.240873 -8048.910545 -0.00002370 down 1.550e-08 3600/1 -8.320151 0.465371 3619.115460 19.804186 2599.006501 0.00000491 up 8.500e-05 3600/2 -8.308538 0.463239 3602.538895 19.760582 2814.412768 0.00002735 up 7.750e-05 3600/3 -8.314890 0.463423 3603.969310 19.714836 3821.010809 0.00002653 up 6.170e-05 3600/4 -8.295631 0.460847 3583.937385 19.883090 3079.849594 0.00000865 up 9.210e-05 3600/5 -8.300619 0.458013 3561.893565 19.906272 830.539586 0.00000614 up 6.960e-05 3600/6 -8.310517 0.463219 3602.378870 19.722384 5152.075848 0.00002317 up 9.930e-05 3600/7 -8.299905 0.456882 3553.098360 19.925771 -2850.774682 0.00000686 up 7.290e-05 3600/8 -8.301514 0.465109 3617.082355 19.742510 6282.676089 0.00001693 up 7.510e-05 500/1 -9.253250 0.062573 486.622032 17.389254 1597.665563 0.00000013 up 2.280e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 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 2800 | 4 | 0 | 4 3200 | 6 | 2 | 8 3400 | 2 | 2 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3318.00 K Uncertainty = 73.21 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/cost_table.out Collected 95 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 95 Total wall time = 15:17:31 Total seconds = 55051 Total GPU hours = 15.29 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3317.9970009526414 STD_LMP = 73.21224587798864 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.77021400 PBE_energy_eV_per_atom = -8.87326560 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.51833411 PBE_energy_eV_per_atom = -8.62796051 DH_LMP_raw_PBE = 0.25187988 eV/atom DH_LMP_PBE = 0.23874075 eV/atom DH_PBE = 0.23216596 eV/atom Cp_solid_PBE = 1.75188434e-04 eV/atom/K Cp_liquid_PBE = 9.63159993e-04 eV/atom/K Cp_avg_PBE = 2.62782651e-04 eV/atom/K DeltaT_PBE = 50.00 K DH_raw_PBE = 0.24530509 eV/atom MT_PBE = 3226.62115510 K