======================================================================================================= 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: 5.4719106000000002 7.7384478600000008 6.3184161599999999 2.7359553000000001 -7.7384478600000008 7.8980202000000004 10.031836100000000 -2.5794826200000003 -4.7388121200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.391 11.391 11.391 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.8765474735865044E-002 1.3844812405666089E-002 7.4761986990596857E-002 6.2654487517408278E-002 -6.0696534782489264E-002 -1.7621574614271079E-002 4.7959851861087768E-002 6.2347807419414099E-002 -4.3163866674978991E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [66, 66] 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 = -15282.934580 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 21924.988500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 2798.881109 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 29688.292600 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -47269.092600 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -10287.862100 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 29688.513200 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 9364.169972 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 19007.545800 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -56495.394000 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -20195.679100 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 19006.978560 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = -1904.303218 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 27038.161080 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -48417.095100 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -12498.527210 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 27452.011980 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 7498.021880 New scale = 1.0100000000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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 = 6628.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.0881240145873 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 54864.262500 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -11470.051518 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 22896.122700 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 11387.525870 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = -17610.771790 Step reduced to 0.00125 New scale = 1.0187500000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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 = 9769.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9709.4152738206994 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: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 56296.252560 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = -14804.160030 Step reduced to 0.005 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = 37473.303300 Step reduced to 0.0025 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 13376.548690 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = 14152.381900 New scale = 1.0312500000000002 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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 = 12796.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12745.447235970094 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: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 86025.665400 New scale = 1.0412500000000002 ============================== Iteration 2 Current scale = 1.0412500000000002 Pressure = 38375.640100 New scale = 1.0512500000000002 ============================== Iteration 3 Current scale = 1.0512500000000002 Pressure = -13471.942590 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 4 Current scale = 1.0462500000000003 Pressure = 28888.247500 Step reduced to 0.0025 New scale = 1.0487500000000003 ============================== Iteration 5 Current scale = 1.0487500000000003 Pressure = 9788.858860 New scale = 1.0512500000000002 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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 = 17713.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17758.672825192061 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: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = -35465.440190 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = -30789.205570 New scale = 1.0412500000000005 ============================== Iteration 3 Current scale = 1.0412500000000005 Pressure = -11896.001826 New scale = 1.0362500000000006 ============================== Iteration 4 Current scale = 1.0362500000000006 Pressure = 32165.640700 Step reduced to 0.0025 New scale = 1.0387500000000005 ============================== Iteration 5 Current scale = 1.0387500000000005 Pressure = 17983.592700 New scale = 1.0412500000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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 = 16721.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16664.905760447633 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: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 8513.670120 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = -30259.358200 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = -18986.924260 New scale = 1.0412500000000007 ============================== Iteration 4 Current scale = 1.0412500000000007 Pressure = 6557.107890 Step reduced to 0.0025 New scale = 1.0437500000000006 ============================== Iteration 5 Current scale = 1.0437500000000006 Pressure = -3107.829990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0437500000000006 ============================== Iteration 1 Current scale = 1.0437500000000006 Pressure = 1975.560540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0437500000000006 ============================== Iteration 1 Current scale = 1.0437500000000006 Pressure = 786.840253 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: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = 5163.400980 New scale = 1.0612500000000002 ============================== Iteration 2 Current scale = 1.0612500000000002 Pressure = -32532.360160 Step reduced to 0.005 New scale = 1.0562500000000004 ============================== Iteration 3 Current scale = 1.0562500000000004 Pressure = -11708.804980 New scale = 1.0512500000000005 ============================== Iteration 4 Current scale = 1.0512500000000005 Pressure = -15399.391900 New scale = 1.0462500000000006 ============================== Iteration 5 Current scale = 1.0462500000000006 Pressure = 7492.901330 Step reduced to 0.0025 New scale = 1.0487500000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 33445.930600 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -20986.609539 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = -10509.708082 New scale = 1.0487500000000007 ============================== Iteration 4 Current scale = 1.0487500000000007 Pressure = -3441.459570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = 34134.520200 New scale = 1.0587500000000007 ============================== Iteration 2 Current scale = 1.0587500000000007 Pressure = -36288.050890 Step reduced to 0.005 New scale = 1.0537500000000009 ============================== Iteration 3 Current scale = 1.0537500000000009 Pressure = 13555.035144 Step reduced to 0.0025 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = -18.196303 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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 = 4199.09 K Uncertainty = 106.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.2544485986127 106.61051265287267 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 4199.2544485986127 106.61051265287267 possibilities: current fit 0 4199.2544485986127 106.61051265287267 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 -10.966193 0.127395 989.316550 11.498568 1408.026825 0.00000048 up 3.860e-09 1500/1 -10.899388 0.191211 1484.894900 11.635488 2699.546667 -0.00000018 down 7.830e-08 2000/1 -10.831581 0.256026 1988.233565 11.794008 -2255.079971 0.00000026 up 4.190e-08 2800/1 -10.709223 0.361473 2807.107710 12.072095 3160.540052 -0.00000564 down 1.260e-07 3600/1 -10.570450 0.469260 3644.153150 12.315559 11634.169600 -0.00000573 down 1.740e-07 4000/1 -10.455226 0.509077 3953.365120 12.526676 15437.921294 -0.00001411 down 2.540e-07 4000/2 -10.399965 0.516452 4010.642170 12.747118 -3813.390828 -0.00001861 down 2.410e-08 4000/3 -10.430890 0.524608 4073.973625 12.707928 -6413.564360 -0.00002048 down 3.210e-07 4000/4 -10.465275 0.519863 4037.129095 12.619486 -6781.432721 -0.00002495 down 2.650e-07 4400/1 -9.734634 0.556666 4322.930790 13.932480 37238.147850 0.00004938 up 4.340e-05 4400/2 -9.685953 0.558187 4334.743800 14.154726 29349.296960 0.00005492 up 6.740e-05 4400/3 -10.001424 0.561893 4363.523620 13.447763 25684.194280 0.00003165 up 3.450e-06 4400/4 -9.628082 0.568911 4418.020570 14.699876 1443.952603 0.00001811 up 9.350e-05 500/1 -11.035371 0.064772 503.002093 11.365461 1625.359947 0.00000019 up 3.170e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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 = 4199.40 K Uncertainty = 106.88 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/cost_table.out Collected 72 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 72 Total wall time = 19:11:42 Total seconds = 69102 Total GPU hours = 19.20 ==================================== /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [66, 66] 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/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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 = 4199.40 K Uncertainty = 106.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.2128312423274 106.72530094137544 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 4199.2128312423274 106.72530094137544 possibilities: current fit 0 4199.2128312423274 106.72530094137544 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: 1.0437500000000006 ============================== Iteration 1 Current scale = 1.0437500000000006 Pressure = -28070.814880 Step reduced to 0.005 New scale = 1.0387500000000007 ============================== Iteration 2 Current scale = 1.0387500000000007 Pressure = 14710.214130 Step reduced to 0.0025 New scale = 1.0412500000000007 ============================== Iteration 3 Current scale = 1.0412500000000007 Pressure = 6975.233539 New scale = 1.0437500000000006 ============================== Iteration 4 Current scale = 1.0437500000000006 Pressure = 1684.518842 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1100 ... Using scale from current temperature folder: 1.0437500000000006 ============================== Iteration 1 Current scale = 1.0437500000000006 Pressure = -12867.253459 Step reduced to 0.005 New scale = 1.0387500000000007 ============================== Iteration 2 Current scale = 1.0387500000000007 Pressure = 17149.820334 Step reduced to 0.0025 New scale = 1.0412500000000007 ============================== Iteration 3 Current scale = 1.0412500000000007 Pressure = 24747.950000 New scale = 1.0437500000000006 ============================== Iteration 4 Current scale = 1.0437500000000006 Pressure = 23806.122260 New scale = 1.0462500000000006 ============================== Iteration 5 Current scale = 1.0462500000000006 Pressure = -11522.523548 Step reduced to 0.00125 New scale = 1.0450000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -6183.320480 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = 34703.125500 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 11027.714190 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 20745.683000 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = 26854.934700 New scale = 1.0500000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -3143.504510 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: 1.0437500000000006 ============================== Iteration 1 Current scale = 1.0437500000000006 Pressure = 19791.862250 New scale = 1.0537500000000006 ============================== Iteration 2 Current scale = 1.0537500000000006 Pressure = -46639.042600 Step reduced to 0.005 New scale = 1.0487500000000007 ============================== Iteration 3 Current scale = 1.0487500000000007 Pressure = -23716.758500 New scale = 1.0437500000000008 ============================== Iteration 4 Current scale = 1.0437500000000008 Pressure = 15670.161940 Step reduced to 0.0025 New scale = 1.0462500000000008 ============================== Iteration 5 Current scale = 1.0462500000000008 Pressure = 1313.462716 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1500 ... Using scale from current temperature folder: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = -23802.926260 Step reduced to 0.005 New scale = 1.041250000000001 ============================== Iteration 2 Current scale = 1.041250000000001 Pressure = 18937.183800 Step reduced to 0.0025 New scale = 1.0437500000000008 ============================== Iteration 3 Current scale = 1.0437500000000008 Pressure = -32436.431280 Step reduced to 0.00125 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 5808.600530 Step reduced to 0.000625 New scale = 1.043125000000001 ============================== Iteration 5 Current scale = 1.043125000000001 Pressure = -2275.719358 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1600 ... Using scale from current temperature folder: 1.043125000000001 ============================== Iteration 1 Current scale = 1.043125000000001 Pressure = -19827.643020 Step reduced to 0.005 New scale = 1.038125000000001 ============================== Iteration 2 Current scale = 1.038125000000001 Pressure = 33997.300500 Step reduced to 0.0025 New scale = 1.040625000000001 ============================== Iteration 3 Current scale = 1.040625000000001 Pressure = 19263.394000 New scale = 1.043125000000001 ============================== Iteration 4 Current scale = 1.043125000000001 Pressure = -2374.802150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1700 ... Using scale from current temperature folder: 1.043125000000001 ============================== Iteration 1 Current scale = 1.043125000000001 Pressure = 14352.619300 New scale = 1.053125000000001 ============================== Iteration 2 Current scale = 1.053125000000001 Pressure = -37614.654530 Step reduced to 0.005 New scale = 1.048125000000001 ============================== Iteration 3 Current scale = 1.048125000000001 Pressure = -34587.567600 New scale = 1.0431250000000012 ============================== Iteration 4 Current scale = 1.0431250000000012 Pressure = -1697.807110 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 17 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 3600 | 1 | 0 | 1 4000 | 8 | 0 | 8 4200 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4244.58 K Uncertainty = 54.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4243.9656353394803 53.716868171045391 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 8 0 8 4200 3 1 4 4400 0 4 4 current fit 1 4243.9656353394803 53.716868171045391 possibilities: current fit 0 4243.9656353394803 53.716868171045391 possibilities: === Find next job to run === 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 4200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4300.0000000000000 K next job: 8 MD duplicate(s) at 4200.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 4200, 4200, 4 Adaptive temp step = 100 4200 4400, 4400, 4 Adaptive temp step = 100 4400 4300, 4300, 4 Adaptive temp step = 100 4300 Start running job (temp, id) 4300 1000 ... Using closest available scale or default: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 2456.954740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -8733.823150 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 19588.495500 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -8625.807467 Step reduced to 0.00125 New scale = 1.0462500000000006 ============================== Iteration 4 Current scale = 1.0462500000000006 Pressure = 9108.673410 Step reduced to 0.000625 New scale = 1.0468750000000007 ============================== Iteration 5 Current scale = 1.0468750000000007 Pressure = 20222.444479 New scale = 1.0475000000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1200 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 5445.665670 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -26833.277750 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -8789.648650 New scale = 1.047500000000001 ============================== Iteration 4 Current scale = 1.047500000000001 Pressure = 50819.862300 Step reduced to 0.0025 New scale = 1.050000000000001 ============================== Iteration 5 Current scale = 1.050000000000001 Pressure = -10913.815112 Step reduced to 0.00125 New scale = 1.048750000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1300 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -7641.721636 Step reduced to 0.005 New scale = 1.043750000000001 ============================== Iteration 2 Current scale = 1.043750000000001 Pressure = 25678.338200 Step reduced to 0.0025 New scale = 1.046250000000001 ============================== Iteration 3 Current scale = 1.046250000000001 Pressure = 22000.471000 New scale = 1.048750000000001 ============================== Iteration 4 Current scale = 1.048750000000001 Pressure = 523.937540 Converged! Now running full trajectory... Completed! ============================== 4200, 4200, 8 Adaptive temp step = 100 4200 Start running job (temp, id) 4200 1400 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 20910.827460 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -24798.397680 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -36755.994230 New scale = 1.0500000000000007 ============================== Iteration 4 Current scale = 1.0500000000000007 Pressure = -4551.060254 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1500 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 2126.516520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1600 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -36865.159200 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = 9789.614860 Step reduced to 0.0025 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = 14614.275800 New scale = 1.0500000000000007 ============================== Iteration 4 Current scale = 1.0500000000000007 Pressure = 1184.543110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1700 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -1534.764440 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 23 liquid = 7 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 | 8 | 0 | 8 4200 | 7 | 1 | 8 4300 | 2 | 2 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4295.07 K Uncertainty = 43.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4295.3758503065474 43.674364782060607 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 8 0 8 4200 7 1 8 4300 2 2 4 4400 0 4 4 current fit 1 4295.3758503065474 43.674364782060607 possibilities: current fit 1 4294.9532069956231 43.166201452103209 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 -10.966193 0.127395 989.316550 11.498568 1408.026825 0.00000048 up 3.860e-09 1500/1 -10.899388 0.191211 1484.894900 11.635488 2699.546667 -0.00000018 down 7.830e-08 2000/1 -10.831581 0.256026 1988.233565 11.794008 -2255.079971 0.00000026 up 4.190e-08 2800/1 -10.709223 0.361473 2807.107710 12.072095 3160.540052 -0.00000564 down 1.260e-07 3600/1 -10.570450 0.469260 3644.153150 12.315559 11634.169600 -0.00000573 down 1.740e-07 4000/1 -10.455226 0.509077 3953.365120 12.526676 15437.921294 -0.00001411 down 2.540e-07 4000/2 -10.399965 0.516452 4010.642170 12.747118 -3813.390828 -0.00001861 down 2.410e-08 4000/3 -10.430890 0.524608 4073.973625 12.707928 -6413.564360 -0.00002048 down 3.210e-07 4000/4 -10.465275 0.519863 4037.129095 12.619486 -6781.432721 -0.00002495 down 2.650e-07 4000/5 -10.482109 0.511918 3975.429320 12.444439 22833.179535 -0.00002032 down 1.420e-07 4000/6 -10.479586 0.520837 4044.692670 12.567685 1121.300846 -0.00002417 down 2.460e-07 4000/7 -10.472369 0.515626 4004.225545 12.588981 -3151.687874 -0.00002120 down 1.350e-07 4000/8 -10.479880 0.514982 3999.223030 12.504097 9094.151945 -0.00001674 down 7.110e-08 4200/1 -10.360945 0.545236 4234.164530 12.847951 -7992.891923 -0.00001213 down 1.230e-07 4200/2 -10.384976 0.546464 4243.703335 12.779333 -4004.513722 -0.00001918 down 1.200e-07 4200/3 -10.329203 0.552541 4290.895255 12.942759 -12524.024461 -0.00001873 down 6.430e-07 4200/4 -9.942309 0.542318 4211.507420 13.650702 17252.819781 0.00002815 up 1.950e-05 4200/5 -10.313590 0.550463 4274.758235 13.059862 -23160.592900 -0.00002402 down 7.070e-07 4200/6 -10.128447 0.543445 4220.261305 13.327474 1263.717181 0.00000132 up 6.860e-07 4200/7 -10.252033 0.535199 4156.219645 13.090578 -14459.668090 -0.00001360 down 4.650e-07 4200/8 -10.312606 0.547065 4248.367670 13.023453 -19428.710088 -0.00002904 down 1.410e-07 4300/1 -9.732112 0.551172 4280.262155 14.000858 33585.329342 0.00005269 up 6.590e-05 4300/2 -10.229962 0.558785 4339.388520 13.115332 -1208.213298 -0.00000742 down 1.940e-07 4300/3 -10.262643 0.553352 4297.197135 12.983276 5541.761969 -0.00000582 down 1.570e-07 4300/4 -9.818458 0.536084 4163.096495 13.858356 25962.471610 0.00004728 up 3.690e-05 4400/1 -9.734634 0.556666 4322.930790 13.932480 37238.147850 0.00004938 up 4.340e-05 4400/2 -9.685953 0.558187 4334.743800 14.154726 29349.296960 0.00005492 up 6.740e-05 4400/3 -10.001424 0.561893 4363.523620 13.447763 25684.194280 0.00003165 up 3.450e-06 4400/4 -9.628082 0.568911 4418.020570 14.699876 1443.952603 0.00001811 up 9.350e-05 500/1 -11.035371 0.064772 503.002093 11.365461 1625.359947 0.00000019 up 3.170e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 23 liquid = 7 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 | 8 | 0 | 8 4200 | 7 | 1 | 8 4300 | 2 | 2 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4295.12 K Uncertainty = 43.29 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/cost_table.out Collected 146 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 30 Total log files (incl. subruns) = 146 Total wall time = 40:27:04 Total seconds = 145624 Total GPU hours = 40.45 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4295.116683473074 STD_LMP = 43.29377183992797 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.30093291 PBE_energy_eV_per_atom = -10.34371302 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.80949167 PBE_energy_eV_per_atom = -9.87683132 DH_LMP_raw_PBE = 0.49144125 eV/atom DH_LMP_PBE = 0.47889984 eV/atom DH_PBE = 0.45434030 eV/atom Cp_solid_PBE = 1.88121020e-04 eV/atom/K Cp_liquid_PBE = 9.32260417e-04 eV/atom/K Cp_avg_PBE = 2.82181529e-04 eV/atom/K DeltaT_PBE = 44.44 K DH_raw_PBE = 0.46688170 eV/atom MT_PBE = 4074.84908623 K