======================================================================================================= 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: 5.6758074700000005 8.0268046500000008 6.5538585600000001 2.8379037500000006 -8.0268046500000008 8.1923232000000006 10.405647050000001 -2.6756015500000001 -4.9153939199999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.815 11.815 11.815 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.7372869476047149E-002 1.3347453384302554E-002 7.2076248275233790E-002 6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002 4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/14e67d3c-8680-47cb-ac8c-549b6f6a3c0a/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', '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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -3959.70479 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 14623.312 Pressure trial 2: scale=1.01 Pressure = -43237.6454 Pressure trial 3: scale=1.0050000000000001 Pressure = -15130.0938 Pressure trial 4: scale=1.0000000000000002 Pressure = 14623.1049 Pressure trial 5: scale=1.0025000000000002 Pressure = -818.984268 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0025000000000002 Pressure = 34045.4078 Pressure trial 2: scale=1.0125000000000002 Pressure = -20655.31531 Pressure trial 3: scale=1.0075000000000003 Pressure = 8243.38338 Pressure trial 4: scale=1.0100000000000002 Pressure = -6433.04312 Pressure trial 5: scale=1.0087500000000003 Pressure = -260.07533 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0087500000000003 Pressure = 76403.6322 Pressure trial 2: scale=1.0187500000000003 Pressure = 22513.92345 Pressure trial 3: scale=1.0287500000000003 Pressure = -18942.28344 Pressure trial 4: scale=1.0237500000000004 Pressure = 15995.60487 Pressure trial 5: scale=1.0262500000000003 Pressure = 9475.30683 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6636.8693575590269 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0262500000000003 Pressure = 61106.7475 Pressure trial 2: scale=1.0362500000000003 Pressure = 23251.60999 Pressure trial 3: scale=1.0462500000000003 Pressure = -12611.00088 Pressure trial 4: scale=1.0412500000000005 Pressure = -2807.736597 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9730.4949763317290 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0412500000000005 Pressure = 31879.4476 Pressure trial 2: scale=1.0512500000000005 Pressure = 4298.33049 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12736.379595889859 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0512500000000005 Pressure = 30844.62587 Pressure trial 2: scale=1.0612500000000005 Pressure = 3643.31238 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3690.3093469999999 17747.215219519705 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0612500000000005 Pressure = -8861.038653 Pressure trial 2: scale=1.0562500000000006 Pressure = -5259.72491 Pressure trial 3: scale=1.0512500000000007 Pressure = 18950.8071 Pressure trial 4: scale=1.0537500000000006 Pressure = 16027.8963 Pressure trial 5: scale=1.0562500000000006 Pressure = 3705.407442 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17718.701402349881 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 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0512500000000005 Pressure = -1326.342781 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0512500000000005 Pressure = 9365.09391 Pressure trial 2: scale=1.0612500000000005 Pressure = -19150.56076 Pressure trial 3: scale=1.0562500000000006 Pressure = -1419.77909 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0562500000000006 Pressure = -13323.41262 Pressure trial 2: scale=1.0512500000000007 Pressure = 2931.574031 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0562500000000006 Pressure = 4326.44986 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0562500000000006 Pressure = -64.43115 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0562500000000006 Pressure = 2266.24876 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3988.5506708150733 12403.913935430615 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 1 3 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/2, step_param=1100 Pressure trial 1: scale=1.0612500000000005 Pressure = -4684.00434 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/3, step_param=1200 Pressure trial 1: scale=1.0612500000000005 Pressure = -5607.46084 Pressure trial 2: scale=1.0562500000000006 Pressure = 19538.33563 Pressure trial 3: scale=1.0587500000000005 Pressure = 19576.24844 Pressure trial 4: scale=1.0612500000000005 Pressure = -8642.55318 Pressure trial 5: scale=1.0600000000000005 Pressure = 1132.392261 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/4, step_param=1300 Pressure trial 1: scale=1.0600000000000005 Pressure = 6147.51881 Pressure trial 2: scale=1.0700000000000005 Pressure = -9300.64112 Pressure trial 3: scale=1.0650000000000006 Pressure = 3216.66248 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4400, 4400, 4 Adaptive temp step = 100 4400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3916.8196720439842 116.51452290023785 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 1 3 4 4400 0 4 4 current fit 1 3916.8196720439842 116.51452290023785 possibilities: current fit 0 3916.8196720439842 116.51452290023785 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -10.400494 0.128624 998.864936 12.857109 40.961920 -0.00000003 down 0.00000000e+00 P-1 (2) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.301366 0.195400 1517.426265 13.072918 -1846.067091 -0.00000006 down 7.70324342e-09 P1 (1) solid solid solid 2.18887907e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.175032 0.258643 2008.559935 13.133881 26568.712950 -0.00000648 down 5.45829009e-08 P1 (1) solid solid solid 3.70065619e-09 1.05465146e-07 Both original halves agree 11100 RESOLVED 2800/1 -10.088769 0.363568 2823.378590 13.410715 21669.629375 -0.00002984 down 9.96785567e-08 P1 (1) solid solid solid 1.58618462e-08 1.83495267e-07 Both original halves agree 11100 RESOLVED 3600/1 -9.896686 0.474715 3686.522590 14.279717 -35519.152300 -0.00005525 down 0.00000000e+00 P1 (1) solid solid solid 2.31025184e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/2 -10.018965 0.463499 3599.418565 13.585657 19890.022385 -0.00003039 down 3.25415823e-09 P1 (1) solid solid solid 2.69331902e-09 0.00000000e+00 Both original halves agree 21200 RESOLVED 3600/3 -9.818019 0.466562 3623.205630 14.502713 -37797.073350 -0.00006273 down 2.20956083e-07 P1 (1) solid solid solid 1.77157364e-07 2.64754803e-07 Both original halves agree 11300 RESOLVED 3600/4 -9.842568 0.471233 3659.477050 14.466710 -37425.489250 -0.00005205 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 4000/1 -9.111279 0.507839 3943.750495 15.884709 12958.948140 0.00001078 up 3.21620744e-05 P1 (1) liquid liquid liquid 1.83767848e-05 4.59473640e-05 Both original halves agree 31100 RESOLVED 4000/2 -9.100468 0.504531 3918.059340 15.834666 19027.069140 0.00002030 up 3.89925987e-05 P1 (1) liquid liquid liquid 3.00303786e-05 4.79548188e-05 Both original halves agree 21200 RESOLVED 4000/3 -9.706829 0.517511 4018.864295 14.441334 6925.078906 -0.00002217 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED 4000/4 -9.021724 0.510553 3964.829185 16.523410 -5026.193889 0.00001689 up 7.86923341e-05 P1 (1) liquid liquid liquid 7.22105833e-05 8.51740850e-05 Both original halves agree 31400 RESOLVED 4400/1 -8.974875 0.565198 4389.190625 16.244248 22762.753300 0.00002754 up 8.73686650e-05 P1 (1) liquid liquid liquid 8.41839621e-05 9.05533680e-05 Both original halves agree 11100 RESOLVED 4400/2 -8.998305 0.556311 4320.170480 15.940865 27289.231550 0.00005520 up 8.21840610e-05 P1 (1) liquid liquid liquid 6.69708115e-05 9.73973106e-05 Both original halves agree 11200 RESOLVED 4400/3 -8.912839 0.557254 4327.494610 16.907788 5747.522493 0.00002863 up 1.21509642e-04 P1 (1) liquid liquid liquid 1.24172530e-04 1.18846755e-04 Both original halves agree 21300 RESOLVED 4400/4 -9.013009 0.562578 4368.837805 15.884587 27322.089475 0.00005682 up 7.98179791e-05 P1 (1) liquid liquid liquid 7.66610787e-05 8.29748796e-05 Both original halves agree 11400 RESOLVED 500/1 -10.465795 0.063743 495.014218 12.699864 1918.094991 0.00000003 up 0.00000000e+00 P-1 (2) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/14e67d3c-8680-47cb-ac8c-549b6f6a3c0a/HfC/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 64 Total wall time = 2:36:51 Total seconds = 9411 Total GPU hours = 2.61 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 3916.819672043984 STD_LMP = 116.51452290023785 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.90133765 PBE_energy_eV_per_atom = -11.32964041 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.19164773e-02 eV/atom SEM_PBE_solid = 2.19467703e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.08080808 PBE_energy_eV_per_atom = -10.55869757 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 2.68469522e-02 eV/atom SEM_PBE_liquid = 2.31316784e-02 eV/atom DH_LMP_raw_PBE = 0.82052957 eV/atom DH_LMP_PBE = 0.65320366 eV/atom DH_PBE = 0.60361694 eV/atom STD_DH_LMP_PBE = 3.46567572e-02 eV/atom STD_DH_PBE = 3.18862866e-02 eV/atom COV_DH_PBE_LMP = 1.07832351e-03 (eV/atom)^2 Cp_solid_PBE = 5.22893466e-04 eV/atom/K Cp_liquid_PBE = 5.22893466e-04 eV/atom/K Cp_avg_PBE = 5.22893466e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.77094285 eV/atom MT_PBE = 3619.48168614 K STD_PBE = 115.63372861 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3916.819672043984 STD_LMP = 116.51452290023785 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.90133765 R2SCAN_energy_eV_per_atom = -29.40852577 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 2.19164773e-02 eV/atom SEM_R2SCAN_solid = 2.42672244e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.08080808 R2SCAN_energy_eV_per_atom = -28.55718324 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 2.68469522e-02 eV/atom SEM_R2SCAN_liquid = 2.65839227e-02 eV/atom DH_LMP_raw_R2SCAN = 0.82052957 eV/atom DH_LMP_R2SCAN = 0.65320366 eV/atom DH_R2SCAN = 0.68401663 eV/atom STD_DH_LMP_R2SCAN = 3.46567572e-02 eV/atom STD_DH_R2SCAN = 3.59944875e-02 eV/atom COV_DH_R2SCAN_LMP = 1.23647046e-03 (eV/atom)^2 Cp_solid_R2SCAN = 5.22893466e-04 eV/atom/K Cp_liquid_R2SCAN = 5.22893466e-04 eV/atom/K Cp_avg_R2SCAN = 5.22893466e-04 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.85134254 eV/atom MT_R2SCAN = 4101.58415688 K STD_R2SCAN = 125.36653300 K === DFT corrections end === === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/14e67d3c-8680-47cb-ac8c-549b6f6a3c0a/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', '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 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3916.6825011641490 116.45121820385184 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 1 3 4 4400 0 4 4 current fit 1 3916.6825011641490 116.45121820385184 possibilities: current fit 0 3916.6825011641490 116.45121820385184 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 3800.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 3800, 3800, 4 Adaptive temp step = 100 3800 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3800/1, step_param=1000 Pressure trial 1: scale=1.0562500000000006 Pressure = -31.1573 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3800/2, step_param=1100 Pressure trial 1: scale=1.0562500000000006 Pressure = -5571.9521 Pressure trial 2: scale=1.0512500000000007 Pressure = 8568.70074 Pressure trial 3: scale=1.0537500000000006 Pressure = -7345.72847 Pressure trial 4: scale=1.0525000000000007 Pressure = 9433.5034 Pressure trial 5: scale=1.0531250000000008 Pressure = -109.8146 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3800/3, step_param=1200 Pressure trial 1: scale=1.0531250000000008 Pressure = 10955.53352 Pressure trial 2: scale=1.0631250000000008 Pressure = -19676.254 Pressure trial 3: scale=1.0581250000000009 Pressure = -7542.319815 Pressure trial 4: scale=1.053125000000001 Pressure = -315.621917 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3800/4, step_param=1300 Pressure trial 1: scale=1.053125000000001 Pressure = -1750.95459 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 8 Adaptive temp step = 100 4000 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/5, step_param=1400 Pressure trial 1: scale=1.0562500000000006 Pressure = 8783.01829 Pressure trial 2: scale=1.0662500000000006 Pressure = -12621.11316 Pressure trial 3: scale=1.0612500000000007 Pressure = -3862.19138 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/6, step_param=1500 Pressure trial 1: scale=1.0612500000000007 Pressure = -12049.083145 Pressure trial 2: scale=1.0562500000000008 Pressure = 11101.82538 Pressure trial 3: scale=1.0587500000000007 Pressure = 2125.674497 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/7, step_param=1600 Pressure trial 1: scale=1.0587500000000007 Pressure = -8841.248 Pressure trial 2: scale=1.0537500000000009 Pressure = 11838.42034 Pressure trial 3: scale=1.0562500000000008 Pressure = 6094.2054 Pressure trial 4: scale=1.0587500000000007 Pressure = -9134.78234 Pressure trial 5: scale=1.0575000000000008 Pressure = 765.8136 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/8, step_param=1700 Pressure trial 1: scale=1.0575000000000008