======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps ['C', 'N', 'U'] elements: ['C', 'N', 'U'] counts: [16, 16, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 8021.804550 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -33941.867600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13622.225800 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 8021.802030 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -2736.731200 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 13569.245380 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -27066.824600 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -7950.747015 New scale = 1.0025000000000004 ============================== Iteration 4 Current scale = 1.0025000000000004 Pressure = 13570.899380 Step reduced to 0.0025 New scale = 1.0050000000000003 ============================== Iteration 5 Current scale = 1.0050000000000003 Pressure = 2254.615770 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000003 ============================== Iteration 1 Current scale = 1.0050000000000003 Pressure = 41826.039400 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = 3718.692720 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 26169.343800 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -8830.746270 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = 8903.740590 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 12351.455843 New scale = 1.0250000000000004 ============================== Iteration 5 Current scale = 1.0250000000000004 Pressure = -990.530349 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/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 = 6625.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.1871515820994 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 17181.234680 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 6601.374709 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -18778.535988 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = -4996.400331 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10783.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10789.664668424732 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 5613.104931 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -8821.902981 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -6914.086260 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = 6117.401150 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 5 Current scale = 1.0275000000000005 Pressure = 5465.210080 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10883.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10864.402169935482 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 2017.702980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 5968.244913 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -27777.492651 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -12757.174140 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = -1206.941992 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -5084.909970 Step reduced to 0.005 New scale = 1.0200000000000007 ============================== Iteration 2 Current scale = 1.0200000000000007 Pressure = 13009.059200 Step reduced to 0.0025 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = -2715.247870 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 329.566359 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 2370.340457 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -3282.749895 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2405.01 K Uncertainty = 9729.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2405.0110374152005 9727.1666184866317 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -16218.136485 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 1341.147426 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 1990.800130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -3519.812579 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2411.94 K Uncertainty = 152.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2411.1546274997168 151.88608852051158 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2411.1546274997168 151.88608852051158 possibilities: current fit 0 2411.1546274997168 151.88608852051158 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 15147.183250 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -20387.085780 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = 4059.852772 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -3830.429600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -1962.241160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -9127.236080 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = 12761.154000 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = 289.372950 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -5497.060141 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 2 Current scale = 1.0250000000000006 Pressure = 14648.014630 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = 2912.569540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 11387.796510 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -18889.309150 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -9731.840445 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = 9185.215600 Step reduced to 0.0025 New scale = 1.0300000000000007 ============================== Iteration 5 Current scale = 1.0300000000000007 Pressure = -1088.085469 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -1783.754418 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 846.670570 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2442.22 K Uncertainty = 781.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2442.2163175167998 777.57163556512353 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 4 4 8 2600 2 2 4 2800 0 4 4 current fit 1 2442.2163175167998 777.57163556512353 possibilities: current fit 1 2442.2163175167998 779.58696475099123 possibilities: 500.00000000000000 2 0 2 1 2445.8719664639998 676.42801612972426 1000.0000000000000 2 0 2 1 2568.1397110381176 459.92102597474508 1000.0000000000000 2 0 2 1 2566.0502538041110 456.58543560205146 1500.0000000000000 2 0 2 1 2526.6895586283708 339.29184617168642 1500.0000000000000 2 0 2 1 2530.8169802905363 346.48712018531535 2000.0000000000000 8 0 8 1 2478.9615859850164 134.25525543588887 2000.0000000000000 6 2 8 1 2335.9232431999999 10067.028662029197 2400.0000000000000 8 8 16 1 2424.6167218276005 521.12157918307219 2400.0000000000000 12 4 16 1 2651.6509496557596 314.89136247833227 2600.0000000000000 4 4 8 1 2482.3613495399995 8223.2418981941028 2600.0000000000000 2 6 8 1 2391.0443330311691 110.49832953697155 2800.0000000000000 0 8 8 1 2416.8458073824709 104.28067476780726 750.00000000000000 4 0 4 1 2539.2439441170068 378.37810247944878 1250.0000000000000 4 0 4 1 2488.2511309721676 225.97941330478764 1750.0000000000000 4 0 4 1 2473.7650399195491 156.07824635585391 2200.0000000000000 3 1 4 1 2424.1589987676603 821.10937133535901 2500.0000000000000 2 2 4 1 2457.4301778912004 693.72978464291032 2700.0000000000000 1 3 4 1 2452.6318982858697 186.45915565032377 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 9298.812740 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -15235.577770 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = -4021.545570 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2531.06 K Uncertainty = 346.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2528.7654354275901 345.16241834935192 500 1 0 1 1000 1 0 1 1500 2 0 2 2000 4 0 4 2400 4 4 8 2600 2 2 4 2800 0 4 4 current fit 1 2528.7654354275901 345.16241834935192 possibilities: current fit 1 2528.9340627644597 345.48859907119936 possibilities: 500.00000000000000 2 0 2 1 2525.9137962024010 335.12922438459975 1000.0000000000000 2 0 2 1 2509.9500380075724 289.17430745331131 1000.0000000000000 2 0 2 1 2510.1841419235407 290.62652372870241 1500.0000000000000 4 0 4 1 2483.9856142364615 208.24092380562527 1500.0000000000000 4 0 4 1 2483.0791427980494 206.13397543511169 2000.0000000000000 8 0 8 1 2477.1966101948001 129.25960023206588 2000.0000000000000 6 2 8 1 2338.5268592759999 10013.294722527222 2400.0000000000000 8 8 16 1 2488.2118090280469 261.84334638051644 2400.0000000000000 12 4 16 1 2630.4458709849036 261.82384473975611 2600.0000000000000 4 4 8 1 2473.8149489119996 622.97681104127980 2600.0000000000000 2 6 8 1 2394.1669748707509 104.98443289809434 2800.0000000000000 0 8 8 1 2418.1051828816544 101.77696965233847 750.00000000000000 4 0 4 1 2504.9849831244314 279.56986817428151 1250.0000000000000 4 0 4 1 2480.7096071310948 199.08054781183026 1750.0000000000000 4 0 4 1 2471.7447462494756 149.36767003331272 2200.0000000000000 3 1 4 1 2555.5973237756657 384.04658142113971 2500.0000000000000 2 2 4 1 2532.3780747482178 315.17172346741143 2700.0000000000000 1 3 4 1 2452.2904651463500 158.55080480767347 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -4303.490000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -11176.723960 Step reduced to 0.005 New scale = 1.0150000000000006 ============================== Iteration 2 Current scale = 1.0150000000000006 Pressure = -660.912942 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2486.00 K Uncertainty = 209.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2483.8569587850220 207.77271612431738 500 1 0 1 1000 1 0 1 1500 4 0 4 2000 4 0 4 2400 4 4 8 2600 2 2 4 2800 0 4 4 current fit 1 2483.8569587850220 207.77271612431738 possibilities: current fit 1 2483.9739447637694 206.33683859832814 possibilities: 500.00000000000000 2 0 2 1 2483.4936856327258 205.03545614293634 1000.0000000000000 2 0 2 1 2482.6764100929090 200.35985601843021 1000.0000000000000 2 0 2 1 2482.7035370609365 202.26439955504014 1500.0000000000000 8 0 8 1 2468.9157442966844 155.50070562441064 1500.0000000000000 8 0 8 1 2469.4911514815335 157.04198096634653 2000.0000000000000 8 0 8 1 2475.4112351636068 124.37201694074197 2000.0000000000000 6 2 8 1 2336.8603068484003 8757.0733536938533 2400.0000000000000 8 8 16 1 2456.9515868638068 165.76384337966758 2400.0000000000000 12 4 16 1 2610.7616345609276 210.24396159226762 2600.0000000000000 4 4 8 1 2530.7496527380640 251.24032676462062 2600.0000000000000 2 6 8 1 2397.1693756200216 98.558718619324779 2800.0000000000000 0 8 8 1 2420.2432725781619 98.201772853781321 750.00000000000000 4 0 4 1 2483.0223657682582 203.15141238840357 1250.0000000000000 4 0 4 1 2474.0088986958726 174.42153251161514 1750.0000000000000 4 0 4 1 2469.6693927946667 140.75638119865320 2200.0000000000000 3 1 4 1 2496.9850595028743 228.59606737350808 2500.0000000000000 2 2 4 1 2490.6588138362135 188.62976081391665 2700.0000000000000 1 3 4 1 2451.6668049167351 137.00973590006382 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -1201.195510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 475.343780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 989.631110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 1975.188690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 1 | 7 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2463.52 K Uncertainty = 153.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2463.0055016249325 151.47894921388851 500 1 0 1 1000 1 0 1 1500 4 0 4 2000 4 0 4 2400 4 4 8 2600 2 2 4 2800 1 7 8 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -718.677520 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 1 | 7 | 8 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2453.11 K Uncertainty = 132.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.3245582442128 131.74870754174481 500 1 0 1 1000 1 0 1 1500 4 0 4 2000 4 0 4 2400 4 4 8 2600 2 2 4 2800 1 7 8 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 3840.248690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 11260.252840 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -11628.119980 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = 667.586223 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 3825.016318 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 1 | 7 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2442.46 K Uncertainty = 111.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2441.9796949682850 111.23798852653889 500 1 0 1 1000 1 0 1 1500 4 0 4 2000 4 0 4 2400 4 4 8 2600 2 2 4 2800 1 7 8 3200 0 4 4 current fit 1 2441.9796949682850 111.23798852653889 possibilities: current fit 1 2441.9983038882770 111.71498094662786 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 -10.623550 0.128848 1004.658163 14.986563 -1083.734023 -0.00000044 down 1.130e-10 P1 (1) 1500/1 -10.472832 0.192113 1497.951730 15.097558 7929.780304 -0.00000243 down 2.410e-08 P1 (1) 1500/2 -10.508846 0.194596 1517.315475 14.987175 11637.886571 -0.00000659 down 2.770e-08 P1 (1) 1500/3 -10.516106 0.191683 1494.598045 14.991819 10449.142120 -0.00000877 down 8.390e-08 P1 (1) 1500/4 -10.500761 0.196181 1529.673575 15.068793 5972.610543 -0.00000592 down 2.900e-07 P1 (1) 2000/1 -10.405382 0.254694 1985.911705 15.289483 7127.217700 -0.00001770 down 7.110e-08 P1 (1) 2000/2 -10.384953 0.260812 2033.614380 15.554538 -9956.816108 -0.00003265 down 5.550e-07 P1 (1) 2000/3 -10.398365 0.261579 2039.595375 15.239994 5748.123069 -0.00001692 down 1.860e-07 P1 (1) 2000/4 -10.425430 0.260758 2033.193305 15.237391 6082.345926 -0.00001085 down 3.060e-07 P1 (1) 2400/1 -10.172095 0.311212 2426.599605 16.230814 -7395.118095 -0.00001114 down 3.920e-06 P1 (1) 2400/2 -10.193267 0.312255 2434.730080 16.087041 -3540.971330 -0.00000839 down 9.310e-07 P1 (1) 2400/3 -10.305995 0.308300 2403.896780 15.667465 2326.852067 -0.00001385 down 1.250e-07 P1 (1) 2400/4 -10.152606 0.303865 2369.308935 16.268676 -11273.009900 -0.00000412 down 7.170e-06 P1 (1) 2400/5 -10.217299 0.318279 2481.698945 16.120819 -9194.456925 -0.00001553 down 5.190e-07 P1 (1) 2400/6 -10.161461 0.312112 2433.615435 16.155631 -3578.552859 -0.00000357 down 5.860e-06 P1 (1) 2400/7 -10.185811 0.309480 2413.092995 16.062709 3210.682277 -0.00000597 down 4.240e-06 P1 (1) 2400/8 -10.289656 0.310884 2424.039650 15.836652 -11594.176397 -0.00002075 down 3.980e-07 P1 (1) 2600/1 -9.974302 0.331454 2584.433820 16.752329 -3518.335830 0.00001445 up 4.820e-05 P1 (1) 2600/2 -10.262373 0.334012 2604.378840 16.018853 -9050.605890 -0.00002564 down 2.650e-06 P1 (1) 2600/3 -10.132245 0.330425 2576.405940 16.194435 -1675.863005 -0.00000241 down 1.280e-05 P1 (1) 2600/4 -10.228044 0.335263 2614.131630 16.131584 -8820.631358 -0.00002046 down 4.640e-07 P1 (1) 2800/1 -9.943074 0.362547 2826.866790 16.816609 3422.009189 0.00001831 up 5.370e-05 P1 (1) 2800/2 -9.920840 0.358499 2795.308750 17.033943 2386.252419 0.00000944 up 4.820e-05 P1 (1) 2800/3 -9.889601 0.354481 2763.974780 17.053635 -324.023270 0.00001992 up 4.780e-05 P1 (1) 2800/4 -9.929665 0.352275 2746.778565 16.721564 9238.036805 0.00002237 up 4.310e-05 P1 (1) 2800/5 -9.981006 0.357764 2789.573710 16.688868 -623.173031 0.00001015 up 2.380e-05 P1 (1) 2800/6 -9.927284 0.356036 2776.101100 16.810789 18363.062280 0.00002302 up 5.090e-05 P1 (1) 2800/7 -10.087445 0.355213 2769.682485 16.470570 -4547.148130 -0.00000296 down 9.290e-07 P1 (1) 2800/8 -9.927691 0.359994 2806.964005 16.958454 5391.590675 0.00001632 up 3.980e-05 P1 (1) 3200/1 -9.850375 0.411125 3205.648415 17.437612 1231.975175 0.00000957 up 8.030e-05 P1 (1) 3200/2 -9.829945 0.409007 3189.132365 17.627102 -588.610784 0.00000631 up 8.370e-05 P1 (1) 3200/3 -9.837926 0.410526 3200.978630 17.378244 6532.038955 0.00001868 up 6.410e-05 P1 (1) 3200/4 -9.822582 0.407568 3177.912775 17.510143 -223.507485 0.00000606 up 5.020e-05 P1 (1) 500/1 -10.692598 0.063834 497.729144 14.757857 2216.689899 0.00000029 up 3.080e-08 Pmm2 (25) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 1 | 7 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2442.26 K Uncertainty = 111.44 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/cost_table.out Collected 109 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 34 Total log files (incl. subruns) = 109 Total wall time = 11:03:11 Total seconds = 39791 Total GPU hours = 11.05 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2442.2631679509623 STD_LMP = 111.43931912227457 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.27231211 PBE_energy_eV_per_atom = -10.32386273 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.17088516 PBE_energy_eV_per_atom = -10.22065594 DH_LMP_raw_PBE = 0.10142695 eV/atom DH_LMP_PBE = 0.10142695 eV/atom DH_PBE = 0.10320679 eV/atom Cp_solid_PBE = 2.51961626e-04 eV/atom/K Cp_liquid_PBE = 4.22861655e-04 eV/atom/K Cp_avg_PBE = 3.37411640e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.10320679 eV/atom MT_PBE = 2485.12003735 K