======================================================================================================= 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: -3.2117699277667000E-003 3.4406575036046000E-003 -9.4236122698401736 -9.4489445985781551 2.0283572101729000E-002 -3.1968652946081999E-003 -2.0435335160196601E-002 9.4372496055953530 -3.4831260729225001E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.424 9.449 9.437 89.753 89.958 89.961 In UNIT-cell, number of atoms: 25 32 total: 57 Inverse Matrix is: 3.5818512229898513E-005 -0.10583242950562087 2.2745360831325870E-004 -3.9088189305127803E-005 -2.2915530618705513E-004 0.10596358307449490 -0.10611644673989248 3.5986303323435709E-005 3.8610870029048715E-005 In SUPER-cell, number of atoms: 25 32 total: 57 POSCAR_STRCT atoms = 57 Accepted radius = 11 with 57 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [25, 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 = -805.634116 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 = 15400.180950 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -27309.648600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7044.802630 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 15400.180410 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 3779.257669 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 = 20883.570470 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -21727.935470 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -2482.128028 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 = 17399.223300 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -22707.832700 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -4254.029837 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/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 = 6631.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.9814021809134 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 = 26184.238600 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -15361.942690 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 3105.784820 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/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 = 9711.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9744.1375235021005 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 = 36408.973800 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -195.649792 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/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 = 12742.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12757.741618133838 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 = 23968.994600 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 381.226492 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/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 = 17718.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17722.584899054742 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -19628.651170 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = -6736.459050 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = 7124.558630 Step reduced to 0.0025 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 656.907940 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/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 = 16682.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16682.122958197910 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: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 8835.929297 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = -13397.929679 Step reduced to 0.005 New scale = 1.0350000000000008 ============================== Iteration 3 Current scale = 1.0350000000000008 Pressure = -2726.853420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -3066.313920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 4007.919108 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -2486.603840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -4500.387330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 14922.942360 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -2465.824395 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/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 = 4199.29 K Uncertainty = 106.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.6601459722287 106.85538394891843 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 4199.6601459722287 106.85538394891843 possibilities: current fit 0 4199.6601459722287 106.85538394891843 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 -9.467852 0.126768 989.398513 15.097256 1527.824995 -0.00000003 down 1.200e-08 Pm (6) 1500/1 -9.399181 0.193031 1506.569665 15.295378 -1119.350018 -0.00000113 down 4.030e-09 Pm (6) 2000/1 -9.322016 0.253817 1980.991565 15.496565 -1290.908458 0.00000195 up 7.160e-09 P1 (1) 2800/1 -9.190532 0.358346 2796.815405 15.887852 -2559.516232 -0.00000106 down 1.070e-07 P1 (1) 3600/1 -9.001129 0.465005 3629.269950 16.368748 -4557.424098 0.00000767 up 1.340e-07 P1 (1) 4000/1 -8.867828 0.516461 4030.878030 16.746228 -938.625410 0.00001959 up 2.510e-07 P1 (1) 4000/2 -8.903115 0.518107 4043.724015 16.659556 -1763.699712 -0.00000488 down 3.280e-07 P1 (1) 4000/3 -8.925509 0.508989 3972.557415 16.604419 -2027.995820 0.00000078 up 1.210e-08 P1 (1) 4000/4 -8.902441 0.501829 3916.675565 16.650110 -5296.470370 0.00000009 up 1.900e-07 P1 (1) 4400/1 -8.424259 0.542016 4230.323870 17.342161 24089.869520 0.00007220 up 3.880e-05 P1 (1) 4400/2 -8.322321 0.548998 4284.816015 17.416798 34438.077860 0.00008437 up 4.490e-05 P1 (1) 4400/3 -8.380415 0.536994 4191.132995 17.336209 27599.243055 0.00007597 up 3.620e-05 P1 (1) 4400/4 -8.245127 0.563429 4397.453220 18.353579 11508.675679 0.00001624 up 1.390e-04 P1 (1) 500/1 -9.536029 0.063851 498.344747 14.943436 -311.989674 0.00000030 up 4.180e-11 Pm (6) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/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 = 4198.98 K Uncertainty = 106.76 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 46 Total wall time = 4:41:36 Total seconds = 16896 Total GPU hours = 4.69 ==================================== /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [25, 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 /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/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 = 4199.15 K Uncertainty = 106.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4198.7513690217711 106.66981451304515 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 4198.7513690217711 106.66981451304515 possibilities: current fit 0 4198.7513690217711 106.66981451304515 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: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -5880.827146 Step reduced to 0.005 New scale = 1.030000000000001 ============================== Iteration 2 Current scale = 1.030000000000001 Pressure = 5954.768946 Step reduced to 0.0025 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = 703.763080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1100 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = -1886.553146 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1200 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 11980.332670 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = -12975.763050 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 3 Current scale = 1.037500000000001 Pressure = 469.134360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1300 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = 1698.324150 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: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -3325.432811 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1500 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -3667.897230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1600 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 3172.613390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1700 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 2010.573670 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 18 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 | 8 | 0 | 8 4200 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4300.20 K Uncertainty = 50.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4299.9098295776694 50.623144864306468 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 4 0 4 4400 0 4 4 current fit 1 4299.9098295776694 50.623144864306468 possibilities: current fit 0 4299.9098295776694 50.623144864306468 possibilities: === Find next job to run === 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 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: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -28567.289410 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -17901.006071 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = -5782.455370 New scale = 1.0325000000000009 ============================== Iteration 4 Current scale = 1.0325000000000009 Pressure = 6803.704782 Step reduced to 0.0025 New scale = 1.0350000000000008 ============================== Iteration 5 Current scale = 1.0350000000000008 Pressure = 1827.876570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1100 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -860.132326 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1200 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 17173.311150 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -11578.097720 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = 5067.719906 Step reduced to 0.0025 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 4872.578030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -4671.116060 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: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = 2593.228350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1500 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = 5370.807610 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = -19510.044050 Step reduced to 0.005 New scale = 1.042500000000001 ============================== Iteration 3 Current scale = 1.042500000000001 Pressure = -4885.211509 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1600 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = -21369.114817 Step reduced to 0.005 New scale = 1.0375000000000012 ============================== Iteration 2 Current scale = 1.0375000000000012 Pressure = -9577.744728 New scale = 1.0325000000000013 ============================== Iteration 3 Current scale = 1.0325000000000013 Pressure = 4759.773092 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1700 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = 324.655299 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/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 | 8 | 0 | 8 4300 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4284.72 K Uncertainty = 20.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4284.7680890864603 20.645114961707048 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 8 0 8 4300 1 3 4 4400 0 4 4 current fit 1 4284.7680890864603 20.645114961707048 possibilities: current fit 0 4284.7680890864603 20.645114961707048 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 -9.467852 0.126768 989.398513 15.097256 1527.824995 -0.00000003 down 1.200e-08 Pm (6) 1500/1 -9.399181 0.193031 1506.569665 15.295378 -1119.350018 -0.00000113 down 4.030e-09 Pm (6) 2000/1 -9.322016 0.253817 1980.991565 15.496565 -1290.908458 0.00000195 up 7.160e-09 P1 (1) 2800/1 -9.190532 0.358346 2796.815405 15.887852 -2559.516232 -0.00000106 down 1.070e-07 P1 (1) 3600/1 -9.001129 0.465005 3629.269950 16.368748 -4557.424098 0.00000767 up 1.340e-07 P1 (1) 4000/1 -8.867828 0.516461 4030.878030 16.746228 -938.625410 0.00001959 up 2.510e-07 P1 (1) 4000/2 -8.903115 0.518107 4043.724015 16.659556 -1763.699712 -0.00000488 down 3.280e-07 P1 (1) 4000/3 -8.925509 0.508989 3972.557415 16.604419 -2027.995820 0.00000078 up 1.210e-08 P1 (1) 4000/4 -8.902441 0.501829 3916.675565 16.650110 -5296.470370 0.00000009 up 1.900e-07 P1 (1) 4000/5 -8.928433 0.516917 4034.431425 16.648062 -7097.224375 -0.00000853 down 1.250e-07 P1 (1) 4000/6 -8.873248 0.509751 3978.506640 16.691469 9292.712121 0.00000347 up 2.260e-08 P1 (1) 4000/7 -8.847817 0.518223 4044.629625 16.706092 4966.201175 0.00001173 up 2.380e-07 P1 (1) 4000/8 -8.854658 0.510536 3984.627420 16.631947 5699.731614 0.00001206 up 5.030e-08 P1 (1) 4200/1 -8.685894 0.522501 4078.017415 17.111558 6431.975254 0.00002125 up 1.870e-07 P1 (1) 4200/2 -8.760224 0.534354 4170.523575 17.018219 1010.997680 0.00002591 up 1.930e-07 P1 (1) 4200/3 -8.772482 0.546682 4266.742680 16.866322 6919.127080 0.00001814 up 9.200e-07 P1 (1) 4200/4 -8.793579 0.534413 4170.987660 16.879130 9125.326245 0.00001037 up 1.820e-08 P1 (1) 4200/5 -8.845169 0.534264 4169.827410 16.856613 -231.060745 0.00000273 up 1.290e-07 P1 (1) 4200/6 -8.820002 0.530744 4142.351245 16.788653 5723.193605 0.00000327 up 7.400e-08 P1 (1) 4200/7 -8.710089 0.530030 4136.779480 16.984980 6933.045323 0.00003557 up 6.230e-07 P1 (1) 4200/8 -8.856423 0.526581 4109.858200 16.805523 -130.190645 0.00000693 up 2.680e-07 P1 (1) 4300/1 -8.720304 0.552544 4312.497385 17.144037 -3738.852706 0.00001128 up 2.820e-07 P1 (1) 4300/2 -8.526459 0.525850 4104.156750 17.388360 12525.437956 0.00003827 up 6.570e-06 P1 (1) 4300/3 -8.308381 0.555841 4338.225100 17.667213 22300.286725 0.00006769 up 8.520e-05 P1 (1) 4300/4 -8.304887 0.536784 4189.489800 17.657653 33992.976900 0.00006683 up 1.170e-04 P1 (1) 4400/1 -8.424259 0.542016 4230.323870 17.342161 24089.869520 0.00007220 up 3.880e-05 P1 (1) 4400/2 -8.322321 0.548998 4284.816015 17.416798 34438.077860 0.00008437 up 4.490e-05 P1 (1) 4400/3 -8.380415 0.536994 4191.132995 17.336209 27599.243055 0.00007597 up 3.620e-05 P1 (1) 4400/4 -8.245127 0.563429 4397.453220 18.353579 11508.675679 0.00001624 up 1.390e-04 P1 (1) 500/1 -9.536029 0.063851 498.344747 14.943436 -311.989674 0.00000030 up 4.180e-11 Pm (6) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/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 | 8 | 0 | 8 4300 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4284.74 K Uncertainty = 20.68 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/cost_table.out Collected 93 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 30 Total log files (incl. subruns) = 93 Total wall time = 13:16:13 Total seconds = 47773 Total GPU hours = 13.27 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4284.742519875738 STD_LMP = 20.675442074740133 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.77213339 PBE_energy_eV_per_atom = -8.90650620 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.33533026 PBE_energy_eV_per_atom = -8.49860751 DH_LMP_raw_PBE = 0.43680313 eV/atom DH_LMP_PBE = 0.40858242 eV/atom DH_PBE = 0.37967798 eV/atom Cp_solid_PBE = 2.11655346e-04 eV/atom/K Cp_liquid_PBE = 6.63124781e-04 eV/atom/K Cp_avg_PBE = 3.17483018e-04 eV/atom/K DeltaT_PBE = 88.89 K DH_raw_PBE = 0.40789869 eV/atom MT_PBE = 3981.62604201 K