======================================================================================================= 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: -3.7879002156000001 -1.4483394785999999 10.838378157299999 -5.6818490887999999 -8.2555359675000002 0.0000000000000000 11.995013627799999 -8.2555359675000002 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.572 10.022 14.561 90.000 101.460 73.221 In UNIT-cell, number of atoms: 27 3 30 total: 60 Inverse Matrix is: 0.0000000000000000 -5.6571124414567034E-002 5.6571124414567034E-002 0.0000000000000000 -8.2195924160959194E-002 -3.8934915064592276E-002 9.2264726833365507E-002 -3.0754912909593472E-002 1.4568120570358469E-002 In SUPER-cell, number of atoms: 54 6 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [54, 6, 60] 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 = -7128.333390 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 21212.726500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 6870.904220 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -7128.335280 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -188.467872 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 20305.837990 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -34518.603700 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -6980.124590 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 20305.827460 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 6520.728140 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 15762.239500 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -36608.472300 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -12071.620980 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 15762.249260 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 1763.770310 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 22383.824010 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -27942.558910 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -2570.518808 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/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 = 6611.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.8320095202644 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: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 26552.846000 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -16057.668297 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 4711.842720 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/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 = 9749.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9730.3350326348791 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: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = 46379.401400 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 3576.529650 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/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 = 12781.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12772.782225840358 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 43100.737700 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 1244.702140 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/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 = 17752.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17702.117945461268 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: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = -8395.820109 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = 5149.364237 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -5556.519644 Step reduced to 0.00125 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -423.264975 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/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 = 16699.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16703.469660552186 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -4323.996930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -1358.706550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -2302.788100 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: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 4622.650909 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 4660.964940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 35555.761300 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = 2906.523170 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 3 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 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4364.93 K Uncertainty = 12342.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4364.9265800319072 12346.163117991722 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 1 3 4 === 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: 1 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 1 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1000 ... Using closest available scale or default: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 9523.666540 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = -18751.926350 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = 2309.623000 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 3 | 4 5000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4386.27 K Uncertainty = 13347.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4386.2659630651560 13287.846767852317 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 1 3 4 5000 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 next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1100 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 5268.265480 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = -22817.893380 Step reduced to 0.005 New scale = 1.0562500000000006 ============================== Iteration 3 Current scale = 1.0562500000000006 Pressure = -37085.687630 New scale = 1.0512500000000007 ============================== Iteration 4 Current scale = 1.0512500000000007 Pressure = -15004.752940 New scale = 1.0462500000000008 ============================== Iteration 5 Current scale = 1.0462500000000008 Pressure = 10803.337120 Step reduced to 0.0025 New scale = 1.0487500000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1200 ... Using scale from current temperature folder: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = 4955.057870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1300 ... Using scale from current temperature folder: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = 32360.267000 New scale = 1.0587500000000007 ============================== Iteration 2 Current scale = 1.0587500000000007 Pressure = 969.758830 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 4 | 0 | 4 4400 | 1 | 3 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4326.58 K Uncertainty = 121.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4326.9019376537599 121.37755242223629 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 1 3 4 5000 0 4 4 current fit 1 4326.9019376537599 121.37755242223629 possibilities: current fit 0 4326.9019376537599 121.37755242223629 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 -9.624105 0.126734 984.555343 13.421089 -2391.980323 0.00000032 up 2.690e-09 1500/1 -9.558932 0.194904 1514.150800 13.568801 -1009.610836 -0.00000073 down 2.710e-08 2000/1 -9.479769 0.253174 1966.831565 13.747325 -220.057805 0.00000123 up 9.480e-10 2800/1 -9.352081 0.358613 2785.956940 14.111501 -4144.361447 0.00000037 up 5.070e-07 3600/1 -9.202131 0.468236 3637.591820 14.559199 -9482.946775 -0.00000094 down 2.250e-07 4000/1 -8.950656 0.512094 3978.306905 15.157882 8597.469813 0.00002181 up 3.710e-08 4000/2 -8.965351 0.505651 3928.253260 15.124712 6447.668620 0.00001813 up 1.060e-06 4000/3 -9.027401 0.514220 3994.823985 15.031363 -1597.610998 0.00000622 up 1.440e-07 4000/4 -8.962973 0.512153 3978.766440 15.155456 2723.828867 0.00001866 up 2.740e-06 4400/1 -8.783547 0.547932 4256.721375 15.645121 6599.155717 0.00002400 up 3.790e-06 4400/2 -8.435668 0.542577 4215.122970 16.051268 47723.281600 0.00009029 up 8.060e-05 4400/3 -8.686582 0.559949 4350.081060 15.857144 19925.272130 0.00004161 up 1.370e-06 4400/4 -8.386534 0.547705 4254.955835 16.174456 43511.700300 0.00007380 up 1.400e-04 500/1 -9.694897 0.065743 510.735596 13.243896 229.254503 -0.00000025 down 1.520e-10 5000/1 -8.212542 0.640373 4974.867830 17.218176 25253.771535 0.00001972 up 1.710e-04 5000/2 -8.219818 0.636542 4945.107770 17.185353 28298.599050 0.00002257 up 2.240e-04 5000/3 -8.218754 0.641127 4980.725150 17.371543 25171.214300 0.00001675 up 2.060e-04 5000/4 -8.198845 0.647698 5031.775900 17.637557 20733.707435 0.00001559 up 1.420e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 4 | 0 | 4 4400 | 1 | 3 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4326.25 K Uncertainty = 121.83 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 65 Total wall time = 15:33:30 Total seconds = 56010 Total GPU hours = 15.56 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4326.2513779579285 STD_LMP = 121.83301775490808 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.90089625 PBE_energy_eV_per_atom = -9.00678096 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.45858222 PBE_energy_eV_per_atom = -8.60367211 DH_LMP_raw_PBE = 0.44231403 eV/atom DH_LMP_PBE = 0.33207809 eV/atom DH_PBE = 0.29287292 eV/atom Cp_solid_PBE = 2.36451109e-04 eV/atom/K Cp_liquid_PBE = 4.52523495e-04 eV/atom/K Cp_avg_PBE = 3.44487302e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.40310885 eV/atom MT_PBE = 3815.49369860 K