======================================================================================================= 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: 6.2555641600000005 -6.5009738099999996 6.7656542399999999 8.7577872499999998 2.1669912700000000 -6.7656542399999999 2.5022230900000011 8.6679650800000001 6.7656542399999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.277 11.277 11.277 92.288 87.712 92.288 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 5.1236449407458057E-002 7.1731029170441274E-002 2.0494579762983217E-002 -5.3246448945118693E-002 1.7748836601634250E-002 7.0995285546752954E-002 4.9268455275558579E-002 -4.9268455275558592E-002 4.9268455275558579E-002 In SUPER-cell, number of atoms: 78 78 total: 156 POSCAR_STRCT atoms = 156 Accepted radius = 11 with 156 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps ['B', 'N'] elements: ['B', 'N'] counts: [78, 78] solid atom IDs: 1:156 liquid atom IDs: 157:312 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 = 6636.173850 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -51085.700600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -23171.156100 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 6636.191110 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -8396.552200 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 9277.616110 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -49778.603200 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -22208.671470 New scale = 1.0012500000000004 ============================== Iteration 4 Current scale = 1.0012500000000004 Pressure = 9276.384740 Step reduced to 0.0025 New scale = 1.0037500000000004 ============================== Iteration 5 Current scale = 1.0037500000000004 Pressure = -7162.228110 Step reduced to 0.00125 New scale = 1.0025000000000004 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000004 ============================== Iteration 1 Current scale = 1.0025000000000004 Pressure = 10076.257160 New scale = 1.0125000000000004 ============================== Iteration 2 Current scale = 1.0125000000000004 Pressure = -46969.488600 Step reduced to 0.005 New scale = 1.0075000000000005 ============================== Iteration 3 Current scale = 1.0075000000000005 Pressure = -23370.858850 New scale = 1.0025000000000006 ============================== Iteration 4 Current scale = 1.0025000000000006 Pressure = 8576.503000 Step reduced to 0.0025 New scale = 1.0050000000000006 ============================== Iteration 5 Current scale = 1.0050000000000006 Pressure = -3102.325490 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0050000000000006 ============================== Iteration 1 Current scale = 1.0050000000000006 Pressure = 37250.937300 New scale = 1.0150000000000006 ============================== Iteration 2 Current scale = 1.0150000000000006 Pressure = 23915.859300 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = 4246.999950 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/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 = 6626.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6635.1173527527562 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 16967.973830 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 7704.367300 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -19247.264034 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = -13195.567670 New scale = 1.0350000000000008 ============================== Iteration 5 Current scale = 1.0350000000000008 Pressure = 1859.237910 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/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 = 9747.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9738.6277234058853 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: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 4458.366660 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14294.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14274.243874417924 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 8619.102520 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -3757.023369 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14398.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14381.471157488995 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -3376.721365 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -1874.587740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 5886.547651 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -11076.205459 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = -9358.520541 New scale = 1.035000000000001 ============================== Iteration 4 Current scale = 1.035000000000001 Pressure = 1183.029840 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -6624.276620 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 2 Current scale = 1.040000000000001 Pressure = -3527.444960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = -1061.938970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2994.9216997164062 STD_LMP = 171.12521716696358 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2994.9216997164062 STD_LMP = 171.12521716696358 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Pressure = -9913.381557 Step reduced to 0.005 New scale = 1.035000000000001 ============================== Iteration 2 Current scale = 1.035000000000001 Pressure = 4236.756850 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2971.19 K Uncertainty = 13834.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2971.1939732999999 13859.509290752281 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 1 3 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -3423.240940 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 16901.376300 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = 3212.083300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -12248.091740 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 2 Current scale = 1.040000000000001 Pressure = 8125.478810 Step reduced to 0.0025 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = 2510.231750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 3006.914853 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/1e49e-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 8 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 | 3 | 1 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2972.21 K Uncertainty = 296.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2974.2335616634591 292.31815590641708 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 1 3 4 3600 0 4 4 === 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 15698.231108 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -7936.356454 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = -1246.480040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -7823.823120 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 2 Current scale = 1.0250000000000008 Pressure = 8401.789573 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = -6437.711730 Step reduced to 0.00125 New scale = 1.0262500000000008 ============================== Iteration 4 Current scale = 1.0262500000000008 Pressure = 7657.677577 Step reduced to 0.000625 New scale = 1.0268750000000009 ============================== Iteration 5 Current scale = 1.0268750000000009 Pressure = -561.197516 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0268750000000009 ============================== Iteration 1 Current scale = 1.0268750000000009 Pressure = -402.451791 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2995.95 K Uncertainty = 170.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2994.9216997164062 171.12521716696358 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 1 3 4 3600 0 4 4 current fit 1 2994.9216997164062 171.12521716696358 possibilities: current fit 1 2995.2230237768799 171.02568680586160 possibilities: 500.00000000000000 2 0 2 1 2995.6216191979988 170.95448179342773 1000.0000000000000 2 0 2 1 2995.5249169385265 171.82865141326445 1000.0000000000000 2 0 2 1 2996.0231649589928 171.98435156415820 1500.0000000000000 2 0 2 1 2995.3321732895911 170.81804722564740 1500.0000000000000 2 0 2 1 2996.0138037762936 171.05035590031574 2000.0000000000000 2 0 2 1 2995.9644640822280 166.64113603210981 2000.0000000000000 2 0 2 1 2997.0075610586232 167.37378554663329 2400.0000000000000 8 0 8 1 3005.5647525674217 144.82589847902454 2400.0000000000000 7 1 8 1 3004.5192086315710 350.19084623534587 2800.0000000000000 6 2 8 1 3005.1757864815991 158.24375540471081 2800.0000000000000 5 3 8 1 2937.2785671087240 171.90967221907471 3200.0000000000000 2 6 8 1 2980.4176816454183 141.18294132259129 3200.0000000000000 3 5 8 1 3065.9560828526342 188.83097776403793 3600.0000000000000 0 8 8 1 2962.2338754493303 131.56211811206902 750.00000000000000 4 0 4 1 2995.2125103827589 171.93248365851602 1250.0000000000000 4 0 4 1 2994.9708098548049 169.47248712088634 1750.0000000000000 4 0 4 1 2995.5836967205250 163.50056280172331 2200.0000000000000 4 0 4 1 2999.4438761787619 153.02757714788706 2600.0000000000000 3 1 4 1 2976.3412862671953 203.06060922819893 3000.0000000000000 2 2 4 1 2998.8483939546513 148.17133941471130 3400.0000000000000 0 4 4 1 2948.2189971956009 125.07161209071759 === 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 5813.397120 New scale = 1.045000000000001 ============================== Iteration 2 Current scale = 1.045000000000001