======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -6.5687819200000002 -9.2896567200000000 7.5849700000000002 -3.2843878400000004 9.2896567499999989 9.4812186199999999 -12.042762420000001 3.0965522099999996 -5.6887336200000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.674 13.674 13.674 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.2292343067988581E-002 -1.1532991470802702E-002 -6.2278055283185689E-002 -5.2192294462120883E-002 5.0561274896447135E-002 1.4679104147045654E-002 3.9951396210967112E-002 5.1936814681748829E-002 -3.5956256263870279E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 14 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps ['Th', 'C'] elements: ['Th', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -129.709877 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 = 18359.671100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -11562.892190 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 1805.112642 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 31469.620300 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 3445.799567 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 18741.952410 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 109.335310 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6616.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.8313812880779 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 19706.146300 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 949.314810 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/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 = 10806.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10824.569348775405 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 10891.943570 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -4221.712150 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10426.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10440.379792358548 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3704.943630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -5383.437370 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 3139.266785 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 7962.006110 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -12323.941130 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -6339.760920 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 6148.107420 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -2898.279718 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 6084.921410 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -14221.073880 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -1938.927970 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 2438.777533561924 STD_LMP = 45.05282967570553 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.16569615 PBE_energy_eV_per_atom = -8.21240757 N_solid_PBE = 6 SEM_lammps_solid_PBE = 1.69624474e-02 eV/atom SEM_PBE_solid = 1.64233867e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.07119287 PBE_energy_eV_per_atom = -8.12408268 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 7.23499516e-03 eV/atom SEM_PBE_liquid = 7.47825229e-03 eV/atom DH_LMP_raw_PBE = 0.09450328 eV/atom DH_LMP_PBE = 0.05635960 eV/atom DH_PBE = 0.05018120 eV/atom STD_DH_LMP_PBE = 1.84409809e-02 eV/atom STD_DH_PBE = 1.80458275e-02 eV/atom COV_DH_PBE_LMP = 3.30610770e-04 (eV/atom)^2 Cp_solid_PBE = 2.86077652e-04 eV/atom/K Cp_liquid_PBE = 2.86077652e-04 eV/atom/K Cp_avg_PBE = 2.86077652e-04 eV/atom/K DeltaT_PBE = 133.33 K DH_raw_PBE = 0.08832488 eV/atom MT_PBE = 2171.42741543 K STD_PBE = 117.49235097 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 2438.777533561924 STD_LMP = 45.05282967570553 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.16569615 R2SCAN_energy_eV_per_atom = -41.68738562 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 1.69624474e-02 eV/atom SEM_R2SCAN_solid = 1.85668011e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.07119287 R2SCAN_energy_eV_per_atom = -41.58960779 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 7.23499516e-03 eV/atom SEM_R2SCAN_liquid = 8.57592063e-03 eV/atom DH_LMP_raw_R2SCAN = 0.09450328 eV/atom DH_LMP_R2SCAN = 0.05635960 eV/atom DH_R2SCAN = 0.05963415 eV/atom STD_DH_LMP_R2SCAN = 1.84409809e-02 eV/atom STD_DH_R2SCAN = 2.04517119e-02 eV/atom COV_DH_R2SCAN_LMP = 3.76330048e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.86077652e-04 eV/atom/K Cp_liquid_R2SCAN = 2.86077652e-04 eV/atom/K Cp_avg_R2SCAN = 2.86077652e-04 eV/atom/K DeltaT_R2SCAN = 133.33 K DH_raw_R2SCAN = 0.09777783 eV/atom MT_R2SCAN = 2580.47304747 K STD_R2SCAN = 84.68782152 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -5232.437300 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 4772.564020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 5415.643262 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -13725.161421 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -137.880051 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8687.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8620.1940726045250 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === 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 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3278.076975 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 2882.936460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 4440.659180 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csLabel counts: solid = 10 liquid = 5 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 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2502.20 K Uncertainty = 178.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2500.8856083202577 176.78728395469327 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2500.8856083202577 176.78728395469327 possibilities: current fit 0 2500.8856083202577 176.78728395469327 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 5663.310510 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -10831.289810 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -3775.185930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -4155.207100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -4616.569868 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -3670.324100 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 2649.183750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -654.939405 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 926.155915 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 3113.412231 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/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 | 6 | 2 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2439.05 K Uncertainty = 45.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2438.5442580286576 45.041966291739456 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 6 2 8 2600 0 4 4 2800 0 4 4 current fit 1 2438.5442580286576 45.041966291739456 possibilities: current fit 0 2438.5442580286576 45.041966291739456 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 -8.464268 0.127979 993.849945 19.814713 138.831496 0.00000007 up 1.130e-07 P1 (1) 1500/1 -8.355519 0.194936 1513.827210 20.606676 321.562169 -0.00000089 down 4.770e-08 P1 (1) 2000/1 -8.218682 0.258169 2004.875005 21.022974 1568.120401 -0.00000752 down 2.050e-06 P1 (1) 2000/2 -8.252433 0.255956 1987.694305 21.049981 -1520.950281 -0.00001200 down 8.430e-07 P1 (1) 2000/3 -8.255091 0.258737 2009.288430 21.067411 -335.925977 -0.00001379 down 1.780e-06 P1 (1) 2000/4 -8.267788 0.259550 2015.604765 20.869749 1728.364763 -0.00000721 down 7.410e-08 P1 (1) 2400/1 -8.136526 0.308896 2398.810450 21.328051 2420.390921 -0.00000810 down 1.480e-06 P1 (1) 2400/2 -8.105632 0.308447 2395.320710 21.195400 3446.347517 0.00000070 up 7.870e-06 P1 (1) 2400/3 -8.190003 0.308555 2396.162170 21.232043 -3619.414411 -0.00000817 down 3.800e-07 P1 (1) 2400/4 -8.153737 0.314479 2442.163035 21.320422 -507.837455 -0.00000459 down 3.280e-07 P1 (1) 2400/5 -8.189434 0.309052 2400.022435 21.155538 -1647.761397 -0.00001467 down 1.020e-06 P1 (1) 2400/6 -8.126338 0.310021 2407.548540 21.463097 -2592.529788 -0.00000282 down 6.900e-06 P1 (1) 2400/7 -8.133886 0.307334 2386.678395 21.518736 -61.676570 -0.00000915 down 1.620e-06 P1 (1) 2400/8 -8.194421 0.307000 2384.087190 21.217423 -448.164719 -0.00001301 down 9.300e-07 P1 (1) 2600/1 -8.039516 0.337284 2619.267165 21.865608 -141.918190 -0.00000499 down 1.200e-05 P1 (1) 2600/2 -8.071340 0.333424 2589.286525 21.523692 2984.368365 -0.00000387 down 6.970e-06 P1 (1) 2600/3 -8.026855 0.335981 2609.146105 21.952856 791.013355 0.00000462 up 1.120e-05 P1 (1) 2600/4 -8.072817 0.333685 2591.314835 21.600872 2492.783136 -0.00000449 down 7.660e-06 P1 (1) 2800/1 -7.991853 0.362327 2813.742685 22.072919 1357.905029 0.00000261 up 1.630e-05 P1 (1) 2800/2 -7.949082 0.359237 2789.747065 22.087249 4265.849489 0.00001052 up 1.650e-05 P1 (1) 2800/3 -7.983890 0.359975 2795.473730 22.126765 1688.810137 0.00000457 up 9.160e-06 P1 (1) 2800/4 -8.035555 0.363425 2822.265990 21.863219 773.008380 -0.00000518 down 7.890e-06 P1 (1) 500/1 -8.531625 0.064124 497.969550 19.476273 630.618286 0.00000023 up 3.750e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/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 | 6 | 2 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2438.78 K Uncertainty = 45.05 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/df0ee303-f060-4cf1-b631-885f250eb112/ThC/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 64 Total wall time = 2:50:15 Total seconds = 10215 Total GPU hours = 2.84 ====================================