======================================================================================================= 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: 6.5468754300000001 -3.2224023199999996 8.3023291399999994 7.9772533299999990 2.8192716600000001 -6.5800062900000000 -1.0799626900000001 10.739578739999999 5.0380997099999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.053 10.718 11.912 95.163 89.935 95.565 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 6.0673483229305991E-002 7.5348909436457473E-002 -1.5749846688599665E-003 -2.3651672005156214E-002 2.9989933177039487E-002 7.8144129195833287E-002 6.3423534742233209E-002 -4.7776989677441484E-002 3.1572230783206326E-002 In SUPER-cell, number of atoms: 53 total: 53 POSCAR_STRCT atoms = 53 Accepted radius = 11 with 53 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps ['In'] elements: ['In'] counts: [53] 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 = 24651.498900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14299.359900 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 5664.291190 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -1680.977767 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 12079.815780 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 5522.599733 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = -221.462253 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 11356.153318 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 6402.807726 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 1518.178904 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 10041.783620 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 6103.858556 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 2729.078490 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2285.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2288.5557173241200 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -11649.968020 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -8489.137270 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = -4992.907350 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2082.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2087.4919630679615 250 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1380.047087 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 377.56 K Uncertainty = 1737.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1741.0604710641021 250 1 0 1 375 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 472.162889 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 944.934001 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 579.266631 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -192.235840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 667.525969 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1473.523859 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 395.05 K Uncertainty = 55.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 395.14590194714702 56.295436354097497 250 1 0 1 375 3 1 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 Start running job (temp, id) 250 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -4960.678800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -5515.901230 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = -1632.520323 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -1222.715960 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 399.67 K Uncertainty = 38.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 399.78409583256121 38.847623029386476 250 4 0 4 375 3 1 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 399.78409583256121 38.847623029386476 possibilities: current fit 0 399.78409583256121 38.847623029386476 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 437.50000000000000 K next job: 8 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 437, 437, 4 Adaptive temp step = 100 437 Start running job (temp, id) 437 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 2744.778799 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 2576.956004 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 2935.664620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 3664.513400 Converged! Now running full trajectory... Completed! ============================== 375, 375, 8 Adaptive temp step = 100 375 Start running job (temp, id) 375 1400 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1345.264627 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1500 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 494.823506 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1600 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -600.656429 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1700 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -556.873730 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 6 | 2 | 8 437 | 0 | 4 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 386.40 K Uncertainty = 13.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 386.41318585066801 13.808317538090094 250 4 0 4 375 6 2 8 437 0 4 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 386.41318585066801 13.808317538090094 possibilities: current fit 0 386.41318585066801 13.808317538090094 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 -2.544678 0.127763 997.834232 32.621982 -975.453691 0.00000192 up 9.050e-05 P1 (1) 1500/1 -2.479016 0.192230 1501.322335 35.110050 -1152.848673 0.00000295 up 2.510e-04 P1 (1) 2000/1 -2.421173 0.255885 1998.469060 37.217799 1084.292946 0.00000481 up 2.500e-04 P1 (1) 250/1 -2.691908 0.031980 249.766611 28.038947 -21.342868 0.00000044 up 4.650e-07 P1 (1) 250/2 -2.691715 0.031926 249.342325 28.067055 -274.099178 0.00000041 up 2.620e-07 P1 (1) 250/3 -2.692728 0.032433 253.299427 28.084383 -810.862428 0.00000014 up 1.370e-06 P1 (1) 250/4 -2.690310 0.031420 245.393301 28.144604 -895.420397 0.00000068 up 7.910e-07 P1 (1) 375/1 -2.675544 0.048006 374.924048 28.175365 3219.873865 -0.00000211 down 7.870e-07 P1 (1) 375/2 -2.641019 0.047948 374.473183 29.491583 -785.381297 0.00000099 up 1.760e-05 P1 (1) 375/3 -2.673951 0.048046 375.242249 28.398878 883.513061 -0.00000059 down 1.610e-06 P1 (1) 375/4 -2.674196 0.047871 373.872766 28.387741 1010.363336 -0.00000214 down 1.130e-07 P1 (1) 375/5 -2.670893 0.048672 380.130582 28.751763 -2450.577808 -0.00000249 down 6.240e-07 P1 (1) 375/6 -2.662225 0.048046 375.243151 28.864794 -679.846090 -0.00000055 down 2.870e-06 P1 (1) 375/7 -2.653539 0.047852 373.722277 29.131393 -1282.573395 0.00000054 up 1.490e-05 P1 (1) 375/8 -2.674143 0.047705 372.579625 28.384522 935.951684 -0.00000119 down 9.560e-07 P1 (1) 437/1 -2.635613 0.055576 434.050930 29.507537 876.448586 0.00000137 up 2.190e-05 P1 (1) 437/2 -2.635547 0.055893 436.521858 29.578215 -184.698648 0.00000159 up 1.390e-05 P1 (1) 437/3 -2.633227 0.055639 434.543089 29.737376 -942.008799 0.00000216 up 3.990e-05 P1 (1) 437/4 -2.645970 0.055209 431.180119 29.153458 842.416309 -0.00000013 down 4.970e-06 P1 (1) 500/1 -2.621074 0.064006 499.889943 30.147748 -1549.770307 0.00000183 up 1.500e-05 P1 (1) 500/2 -2.622478 0.064419 503.110575 29.949914 154.769231 0.00000056 up 3.180e-05 P1 (1) 500/3 -2.621629 0.062944 491.589879 30.002005 74.862450 0.00000085 up 2.310e-05 P1 (1) 500/4 -2.623522 0.063989 499.752524 30.054792 -1440.329278 0.00000078 up 2.830e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 6 | 2 | 8 437 | 0 | 4 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 386.45 K Uncertainty = 13.87 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/cost_table.out Collected 58 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 58 Total wall time = 6:14:26 Total seconds = 22466 Total GPU hours = 6.24 ====================================