======================================================================================================= 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: 1.5180924372149001E-003 2.2734720154859101E-002 -9.4339922537000582 -2.0622030650893599E-002 9.4377953115426632 -2.2813173902661500E-002 9.4261808876875524 -2.0613193269933799E-002 -1.4961731548014999E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.434 9.438 9.426 90.251 89.982 89.724 In UNIT-cell, number of atoms: 26 32 total: 58 Inverse Matrix is: -1.7385321495310070E-005 2.3174988487551117E-004 0.10608801352963185 -2.5626338987985638E-004 0.10595807307046087 2.3184996003391151E-004 -0.10600028339823712 2.5538275762391729E-004 1.7630124183379507E-005 In SUPER-cell, number of atoms: 26 32 total: 58 POSCAR_STRCT atoms = 58 Accepted radius = 11 with 58 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [26, 32] 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 = -4701.189970 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 = 13252.088360 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -33770.768600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -11198.112640 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 13252.088360 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 913.886149 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 = 20376.827800 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -26257.786860 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -3957.415140 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 = 16808.100300 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -24031.423090 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -4667.275538 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/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 = 6616.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6622.5264705231139 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 = 18838.465410 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -18110.242840 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = -911.638990 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/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 = 9730.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9765.8671015920936 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: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 30973.982200 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -1982.441084 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12746.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12770.164949836797 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 40658.869100 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 6410.806547 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -9468.410050 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = 1644.226710 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17773.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17743.214906052133 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -27140.018030 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -13660.330954 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -4904.760880 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16689.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16740.988536184363 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 5422.893016 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = -19351.276320 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 3 Current scale = 1.037500000000001 Pressure = -13192.699570 New scale = 1.032500000000001 ============================== Iteration 4 Current scale = 1.032500000000001 Pressure = 5422.881572 Step reduced to 0.0025 New scale = 1.035000000000001 ============================== Iteration 5 Current scale = 1.035000000000001 Pressure = 671.268010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = -4938.129340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = -7385.521870 Step reduced to 0.005 New scale = 1.0300000000000011 ============================== Iteration 2 Current scale = 1.0300000000000011 Pressure = 6670.334220 Step reduced to 0.0025 New scale = 1.032500000000001 ============================== Iteration 3 Current scale = 1.032500000000001 Pressure = 58.889860 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -9452.950188 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = 4335.238270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 26882.655600 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = 1771.886650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 20890.839400 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = 7692.515580 New scale = 1.0675000000000008 ============================== Iteration 3 Current scale = 1.0675000000000008 Pressure = -21401.036644 Step reduced to 0.005 New scale = 1.0625000000000009 ============================== Iteration 4 Current scale = 1.0625000000000009 Pressure = -13365.954678 New scale = 1.057500000000001 ============================== Iteration 5 Current scale = 1.057500000000001 Pressure = 7791.540780 Step reduced to 0.0025 New scale = 1.060000000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.18 K Uncertainty = 106.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.4006516969175 107.00358122629447 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 0 4 4 current fit 1 4199.4006516969175 107.00358122629447 possibilities: current fit 0 4199.4006516969175 107.00358122629447 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 -9.482088 0.128361 1001.675552 14.830274 -950.599015 -0.00000019 down 9.950e-09 1500/1 -9.409407 0.190084 1483.337730 15.015417 -882.526426 0.00000079 up 1.500e-09 2000/1 -9.324583 0.252890 1973.456760 15.193063 5164.330766 0.00000153 up 5.890e-08 2800/1 -9.188521 0.353357 2757.456760 15.580632 -1460.645701 0.00000253 up 4.520e-08 3600/1 -8.977684 0.466181 3637.894910 16.139487 3392.069308 0.00001089 up 5.590e-09 4000/1 -8.850634 0.508460 3967.820670 16.621035 -293.159955 0.00000432 up 5.660e-07 4000/2 -8.651911 0.494992 3862.724800 16.947951 8500.789535 0.00003463 up 1.740e-06 4000/3 -8.878978 0.532861 4158.235590 16.558915 -9456.155796 0.00000109 up 2.950e-08 4000/4 -8.854276 0.504031 3933.258885 16.572216 57.532319 0.00000699 up 2.330e-07 4400/1 -8.292503 0.565260 4411.068530 18.194615 6138.148038 0.00000949 up 1.230e-04 4400/2 -8.330696 0.563496 4397.301035 17.597570 24803.260165 0.00006671 up 8.070e-05 4400/3 -8.241519 0.558472 4358.100625 18.419908 4402.818385 0.00001606 up 1.730e-04 4400/4 -8.264453 0.561751 4383.685595 18.302712 4370.792390 0.00000835 up 1.170e-04 500/1 -9.549644 0.065048 507.607504 14.646117 1282.037878 -0.00000020 down 8.830e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.67 K Uncertainty = 106.40 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 56 Total wall time = 18:38:04 Total seconds = 67084 Total GPU hours = 18.63 ==================================== /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [26, 32] 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/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.52 K Uncertainty = 106.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.2112551785585 106.57707657878234 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 0 4 4 current fit 1 4199.2112551785585 106.57707657878234 possibilities: current fit 0 4199.2112551785585 106.57707657878234 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4200, 4200, 4 Adaptive temp step = 100 4200 Start running job (temp, id) 4200 1000 ... Using closest available scale or default: 1.032500000000001 ============================== Iteration 1 Current scale = 1.032500000000001 Pressure = 15074.860780 New scale = 1.042500000000001 ============================== Iteration 2 Current scale = 1.042500000000001 Pressure = -12510.901290 Step reduced to 0.005 New scale = 1.0375000000000012 ============================== Iteration 3 Current scale = 1.0375000000000012 Pressure = 3779.249310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1100 ... Using scale from current temperature folder: 1.0375000000000012 ============================== Iteration 1 Current scale = 1.0375000000000012 Pressure = 15954.189490 New scale = 1.0475000000000012 ============================== Iteration 2 Current scale = 1.0475000000000012 Pressure = -4369.383690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1200 ... Using scale from current temperature folder: 1.0475000000000012 ============================== Iteration 1 Current scale = 1.0475000000000012 Pressure = -7070.990160 Step reduced to 0.005 New scale = 1.0425000000000013 ============================== Iteration 2 Current scale = 1.0425000000000013 Pressure = -6933.570270 New scale = 1.0375000000000014 ============================== Iteration 3 Current scale = 1.0375000000000014 Pressure = 18307.149882 Step reduced to 0.0025 New scale = 1.0400000000000014 ============================== Iteration 4 Current scale = 1.0400000000000014 Pressure = 4980.905438 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1300 ... Using scale from current temperature folder: 1.0400000000000014 ============================== Iteration 1 Current scale = 1.0400000000000014 Pressure = 2003.305530 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 8 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1400 ... Using scale from current temperature folder: 1.032500000000001 ============================== Iteration 1 Current scale = 1.032500000000001 Pressure = 10717.900060 New scale = 1.042500000000001 ============================== Iteration 2 Current scale = 1.042500000000001 Pressure = -14940.316100 Step reduced to 0.005 New scale = 1.0375000000000012 ============================== Iteration 3 Current scale = 1.0375000000000012 Pressure = -8569.121605 New scale = 1.0325000000000013 ============================== Iteration 4 Current scale = 1.0325000000000013 Pressure = 10718.100990 Step reduced to 0.0025 New scale = 1.0350000000000013 ============================== Iteration 5 Current scale = 1.0350000000000013 Pressure = 4007.311672 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1500 ... Using scale from current temperature folder: 1.0350000000000013 ============================== Iteration 1 Current scale = 1.0350000000000013 Pressure = -8523.431590 Step reduced to 0.005 New scale = 1.0300000000000014 ============================== Iteration 2 Current scale = 1.0300000000000014 Pressure = 9182.775050 Step reduced to 0.0025 New scale = 1.0325000000000013 ============================== Iteration 3 Current scale = 1.0325000000000013 Pressure = -3533.745390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1600 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = -696.638630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1700 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = 8461.607880 New scale = 1.0425000000000013 ============================== Iteration 2 Current scale = 1.0425000000000013 Pressure = -17675.852290 Step reduced to 0.005 New scale = 1.0375000000000014 ============================== Iteration 3 Current scale = 1.0375000000000014 Pressure = -4885.350330 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 9 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 | 1 | 0 | 1 4000 | 7 | 1 | 8 4200 | 0 | 4 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4060.84 K Uncertainty = 45.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4060.9187267977418 45.357632699549647 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 7 1 8 4200 0 4 4 4400 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 5259.590120 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -20190.844600 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -9980.068150 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = 5259.590120 Step reduced to 0.0025 New scale = 1.0300000000000007 ============================== Iteration 5 Current scale = 1.0300000000000007 Pressure = -2934.242540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -7663.518190 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 2 Current scale = 1.0250000000000008 Pressure = 6719.247630 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = 3042.342147 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 9783.277397 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -25885.349730 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -8068.684470 New scale = 1.027500000000001 ============================== Iteration 4 Current scale = 1.027500000000001 Pressure = 9783.277363 Step reduced to 0.0025 New scale = 1.030000000000001 ============================== Iteration 5 Current scale = 1.030000000000001 Pressure = -143.874760 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 9 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 | 4 | 0 | 4 4000 | 7 | 1 | 8 4200 | 0 | 4 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4060.84 K Uncertainty = 45.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4060.4950144843115 44.773433909909450 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 7 1 8 4200 0 4 4 4400 0 4 4 current fit 1 4060.4950144843115 44.773433909909450 possibilities: current fit 0 4060.4950144843115 44.773433909909450 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 -9.482088 0.128361 1001.675552 14.830274 -950.599015 -0.00000019 down 9.950e-09 1500/1 -9.409407 0.190084 1483.337730 15.015417 -882.526426 0.00000079 up 1.500e-09 2000/1 -9.324583 0.252890 1973.456760 15.193063 5164.330766 0.00000153 up 5.890e-08 2800/1 -9.188521 0.353357 2757.456760 15.580632 -1460.645701 0.00000253 up 4.520e-08 3600/1 -8.977684 0.466181 3637.894910 16.139487 3392.069308 0.00001089 up 5.590e-09 3600/2 -9.029429 0.464071 3621.432165 16.054583 -3859.364200 -0.00000516 down 3.360e-07 3600/3 -9.034058 0.464508 3624.836355 16.106094 -4117.797824 -0.00000364 down 4.530e-09 3600/4 -9.048141 0.465698 3634.121830 16.064841 -3213.791630 -0.00000256 down 1.600e-07 4000/1 -8.850634 0.508460 3967.820670 16.621035 -293.159955 0.00000432 up 5.660e-07 4000/2 -8.651911 0.494992 3862.724800 16.947951 8500.789535 0.00003463 up 1.740e-06 4000/3 -8.878978 0.532861 4158.235590 16.558915 -9456.155796 0.00000109 up 2.950e-08 4000/4 -8.854276 0.504031 3933.258885 16.572216 57.532319 0.00000699 up 2.330e-07 4000/5 -8.851410 0.503457 3928.783055 16.619803 -2303.719073 0.00000530 up 1.120e-07 4000/6 -8.759143 0.511068 3988.177230 16.640447 15944.074073 0.00003186 up 8.910e-08 4000/7 -8.873969 0.522717 4079.082485 16.631171 -4250.566170 -0.00000065 down 1.470e-07 4000/8 -8.653291 0.507470 3960.094275 16.673805 24297.451505 0.00003976 up 3.130e-05 4200/1 -8.351569 0.540113 4214.833670 17.179693 36140.684745 0.00008690 up 1.500e-04 4200/2 -8.300605 0.530532 4140.064250 18.179340 711.277415 0.00000948 up 1.320e-04 4200/3 -8.343442 0.538283 4200.551370 17.482157 19567.509931 0.00005976 up 1.090e-04 4200/4 -8.316387 0.525959 4104.381660 17.732859 14889.856466 0.00002879 up 1.240e-04 4400/1 -8.292503 0.565260 4411.068530 18.194615 6138.148038 0.00000949 up 1.230e-04 4400/2 -8.330696 0.563496 4397.301035 17.597570 24803.260165 0.00006671 up 8.070e-05 4400/3 -8.241519 0.558472 4358.100625 18.419908 4402.818385 0.00001606 up 1.730e-04 4400/4 -8.264453 0.561751 4383.685595 18.302712 4370.792390 0.00000835 up 1.170e-04 500/1 -9.549644 0.065048 507.607504 14.646117 1282.037878 -0.00000020 down 8.830e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 9 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 | 4 | 0 | 4 4000 | 7 | 1 | 8 4200 | 0 | 4 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4060.78 K Uncertainty = 44.81 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/da8d1df7-9d3f-499e-ade7-70b3aa25ef13/C26Zr32/Dir_lammps/cost_table.out Collected 102 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 102 Total wall time = 34:05:07 Total seconds = 122707 Total GPU hours = 34.09 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 4060.776042315619 STD_LMP = 44.81103266503518 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.79691092 PBE_energy_eV_per_atom = -8.89420667 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.34229464 PBE_energy_eV_per_atom = -8.44340040 DH_LMP_raw_PBE = 0.45461629 eV/atom DH_LMP_PBE = 0.37657675 eV/atom DH_PBE = 0.37276673 eV/atom Cp_solid_PBE = 1.95098835e-04 eV/atom/K Cp_liquid_PBE = 1.08287856e-03 eV/atom/K Cp_avg_PBE = 2.92648253e-04 eV/atom/K DeltaT_PBE = 266.67 K DH_raw_PBE = 0.45080626 eV/atom MT_PBE = 4019.69105874 K