[Sat Mar 18 07:53:34 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db VASP 6 CALCULATION PROTOCOL: ============================ 1. Geometry optimization (atom positions, unit cell shape, unit cell volume) VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Van der Waals interactions are added by means of a forcefield (DFT+D2 approach of S. Grimme). Since no magnetic moments are in the model, this is a non-magnetic calculation using 'accurate' precision and a user-defined planewave cutoff energy of 700.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and reciprocal space projection operators. The requested k-spacing is 0.5 per Angstrom, which leads to a 3x4x1 mesh. This corresponds to actual k-spacings of 0.361 x 0.438 x 0.263 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using Gaussian smearing with a width of 0.05 eV. Other non-default parameters: Number of steps is 600 ========================================== Using version 4.0 GGA-PBE / PAW potentials: Mg PAW_PBE Mg 13Apr2007 S PAW_PBE S 06Sep2000 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 There are 7 symmetry-unique k-points The plane wave cutoff is 700.00 eV VASP energy: -511.591734 eV for Mg4S4O40H48 cell Non-dispersive: -505.695304 eV Van der Waals: -5.896430 eV Initial VASP energy: -511.557410 eV for Mg4S4O40H48 cell Relaxation energy: -0.034324 eV gained after 43 optimization steps. Electronic contributions: Empirical Formula Cell MgSO10H12 (MgSO10H12)4 ----------------- ----------------- VASP Energy -127.897933 -511.591734 eV = -12340.272 -49361.087 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 9.955970 -0.113450 9.842520 -1.1 b 6.137262 -0.036267 6.100995 -0.6 c 24.205182 -0.023726 24.181457 -0.1 alpha 97.444976 -0.111404 97.333572 -0.1 beta 99.192344 -0.087283 99.105061 -0.1 gamma 35.795626 0.436170 36.231796 1.2 Volume 853.948311 -6.507865 847.440446 -0.8 Density: 1.791 Mg/m^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure: 57.000 MPa = 570.000 bar XX YY ZZ YZ XZ XY Stress: -69.081 -78.037 -23.818 0.000 -12.810 -0.000 MPa = -690.810 -780.370 -238.180 0.000 -128.100 -0.000 bar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- Mg1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Mg2 0.0000 0.0000 0.5000 0.0000 0.0000 0.5000 Mg3 0.0600 0.8800 0.2500 0.0619 0.8763 0.2500 Mg4 0.9400 0.1200 0.7500 0.9381 0.1237 0.7500 S1 0.4229 0.8934 0.1232 0.4244 0.8930 0.1230 S2 0.6837 0.8934 0.3768 0.6826 0.8930 0.3770 S3 0.5771 0.1066 0.8768 0.5756 0.1070 0.8770 S4 0.3163 0.1066 0.6232 0.3174 0.1070 0.6230 O1 0.1787 0.1900 0.1361 0.1791 0.1888 0.1355 O2 0.6313 0.1900 0.3639 0.6321 0.1888 0.3645 O3 0.8213 0.8100 0.8639 0.8209 0.8112 0.8645 O4 0.3687 0.8100 0.6361 0.3679 0.8112 0.6355 O5 0.5495 0.8806 0.1679 0.5512 0.8820 0.1679 O6 0.5698 0.8806 0.3321 0.5668 0.8820 0.3321 O7 0.4505 0.1194 0.8321 0.4488 0.1180 0.8321 O8 0.4302 0.1194 0.6679 0.4332 0.1180 0.6679 O9 0.4216 0.9817 0.0680 0.4240 0.9811 0.0677 O10 0.5967 0.9817 0.4320 0.5949 0.9811 0.4323 O11 0.5784 0.0183 0.9320 0.5760 0.0189 0.9323 O12 0.4033 0.0183 0.5680 0.4051 0.0189 0.5677 O13 0.5366 0.5250 0.1182 0.5363 0.5262 0.1181 O14 0.9385 0.5250 0.3818 0.9374 0.5262 0.3819 O15 0.4634 0.4750 0.8818 0.4637 0.4738 0.8819 O16 0.0615 0.4750 0.6182 0.0626 0.4738 0.6181 O17 0.8697 0.4416 0.0463 0.8699 0.4413 0.0454 O18 0.6887 0.4416 0.4537 0.6888 0.4413 0.4546 O19 0.1303 0.5584 0.9537 0.1301 0.5587 0.9546 O20 0.3113 0.5584 0.5463 0.3112 0.5587 0.5454 H1 0.9677 0.3768 0.0799 0.9676 0.3779 0.0791 H2 0.6555 0.3768 0.4201 0.6545 0.3779 0.4209 H3 0.0323 0.6232 0.9201 0.0324 0.6221 0.9209 H4 0.3445 0.6232 0.5799 0.3455 0.6221 0.5791 H5 0.7087 0.6484 0.0559 0.7080 0.6486 0.0547 H6 0.6429 0.6484 0.4441 0.6433 0.6486 0.4453 H7 0.2913 0.3516 0.9441 0.2920 0.3514 0.9453 H8 0.3571 0.3516 0.5559 0.3567 0.3514 0.5547 O21 0.2077 0.6561 0.0693 0.2003 0.6627 0.0702 O22 0.1361 0.6561 0.4307 0.1370 0.6627 0.4298 O23 0.7923 0.3439 0.9307 0.7997 0.3373 0.9298 O24 0.8639 0.3439 0.5693 0.8630 0.3373 0.5702 H9 0.2770 0.4172 0.0666 0.2697 0.4238 0.0662 H10 0.3058 0.4172 0.4334 0.3065 0.4238 0.4338 H11 0.7230 0.5828 0.9334 0.7303 0.5762 0.9338 H12 0.6942 0.5828 0.5666 0.6935 0.5762 0.5662 H13 0.3243 0.6042 0.0908 0.3188 0.6084 0.0918 H14 0.0715 0.6042 0.4092 0.0729 0.6084 0.4082 H15 0.6757 0.3958 0.9092 0.6812 0.3916 0.9082 H16 0.9285 0.3958 0.5908 0.9271 0.3916 0.5918 O25 0.7559 0.1088 0.0212 0.7496 0.1167 0.0203 O26 0.1353 0.1088 0.4788 0.1337 0.1167 0.4797 O27 0.2441 0.8912 0.9788 0.2504 0.8833 0.9797 O28 0.8647 0.8912 0.5212 0.8663 0.8833 0.5203 H17 0.6589 0.2730 0.0521 0.6545 0.2772 0.0516 H18 0.0681 0.2730 0.4479 0.0683 0.2772 0.4484 H19 0.3411 0.7270 0.9479 0.3455 0.7228 0.9484 H20 0.9319 0.7270 0.5521 0.9317 0.7228 0.5516 H21 0.6909 0.0661 0.9962 0.6818 0.0777 0.9950 H22 0.2430 0.0661 0.5038 0.2405 0.0777 0.5050 H23 0.3091 0.9339 0.0038 0.3182 0.9223 0.0050 H24 0.7570 0.9339 0.4962 0.7595 0.9223 0.4950 O29 0.7322 0.2975 0.2804 0.7346 0.2927 0.2813 O30 0.9703 0.2975 0.2196 0.9727 0.2927 0.2187 O31 0.2678 0.7025 0.7196 0.2654 0.7073 0.7187 O32 0.0297 0.7025 0.7804 0.0273 0.7073 0.7813 H25 0.7292 0.2008 0.3093 0.7335 0.1954 0.3108 H26 0.0700 0.2008 0.1907 0.0712 0.1954 0.1892 H27 0.2708 0.7992 0.6907 0.2665 0.8046 0.6892 H28 0.9300 0.7992 0.8093 0.9288 0.8046 0.8108 H29 0.6711 0.5187 0.2985 0.6732 0.5151 0.2988 H30 0.8102 0.5187 0.2015 0.8117 0.5151 0.2012 H31 0.3289 0.4813 0.7015 0.3268 0.4849 0.7012 H32 0.1898 0.4813 0.7985 0.1883 0.4849 0.7988 O33 0.1362 0.4906 0.2823 0.1313 0.4914 0.2810 O34 0.3732 0.4906 0.2177 0.3773 0.4914 0.2190 O35 0.8638 0.5094 0.7177 0.8687 0.5086 0.7190 O36 0.6268 0.5094 0.7823 0.6227 0.5086 0.7810 H33 0.2904 0.2659 0.3016 0.2831 0.2692 0.3011 H34 0.4437 0.2659 0.1984 0.4476 0.2692 0.1989 H35 0.7096 0.7341 0.6984 0.7169 0.7308 0.6989 H36 0.5563 0.7341 0.8016 0.5524 0.7308 0.8011 H37 0.0736 0.4280 0.2654 0.0701 0.4266 0.2625 H38 0.4983 0.4280 0.2346 0.5034 0.4266 0.2375 H39 0.9264 0.5720 0.7346 0.9299 0.5734 0.7375 H40 0.5017 0.5720 0.7654 0.4966 0.5734 0.7625 O37 0.9127 0.8832 0.1793 0.9139 0.8830 0.1783 O38 0.2041 0.8832 0.3207 0.2030 0.8830 0.3217 O39 0.0873 0.1168 0.8207 0.0861 0.1170 0.8217 O40 0.7959 0.1168 0.6793 0.7970 0.1170 0.6783 H41 0.0065 0.6541 0.1573 0.0067 0.6574 0.1556 H42 0.3395 0.6541 0.3427 0.3359 0.6574 0.3444 H43 0.9935 0.3459 0.8427 0.9933 0.3426 0.8444 H44 0.6605 0.3459 0.6573 0.6641 0.3426 0.6556 H45 0.7876 0.1020 0.1545 0.7890 0.1031 0.1539 H46 0.1104 0.1020 0.3455 0.1078 0.1031 0.3461 H47 0.2124 0.8980 0.8455 0.2110 0.8969 0.8461 H48 0.8896 0.8980 0.6545 0.8922 0.8969 0.6539 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Mg1 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 Mg2 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 Mg3 0.0015 -0.0030 -0.0000 -0.0000 -0.0109 0.0000 Mg4 -0.0015 0.0030 0.0000 0.0000 0.0109 -0.0000 S1 -0.0011 0.0012 0.0007 -0.0078 0.0042 0.0168 maximum gradient = 0.0190 S2 -0.0001 0.0012 -0.0007 0.0078 0.0042 -0.0168 S3 0.0011 -0.0012 -0.0007 0.0078 -0.0042 -0.0168 S4 0.0001 -0.0012 0.0007 -0.0078 -0.0042 0.0168 O1 -0.0032 0.0040 0.0001 -0.0117 0.0145 0.0020 O2 -0.0009 0.0040 -0.0001 0.0117 0.0145 -0.0020 O3 0.0032 -0.0040 -0.0001 0.0117 -0.0145 -0.0020 O4 0.0009 -0.0040 0.0001 -0.0117 -0.0145 0.0020 O5 0.0017 -0.0006 -0.0000 0.0141 -0.0022 -0.0003 O6 -0.0011 -0.0006 0.0000 -0.0141 -0.0022 0.0003 O7 -0.0017 0.0006 0.0000 -0.0141 0.0022 0.0003 O8 0.0011 0.0006 -0.0000 0.0141 0.0022 -0.0003 O9 0.0015 -0.0013 -0.0004 0.0103 -0.0046 -0.0106 O10 -0.0002 -0.0013 0.0004 -0.0103 -0.0046 0.0106 O11 -0.0015 0.0013 0.0004 -0.0103 0.0046 0.0106 O12 0.0002 0.0013 -0.0004 0.0103 0.0046 -0.0106 O13 0.0010 -0.0012 -0.0003 0.0046 -0.0044 -0.0063 O14 0.0003 -0.0012 0.0003 -0.0046 -0.0044 0.0063 O15 -0.0010 0.0012 0.0003 -0.0046 0.0044 0.0063 O16 -0.0003 0.0012 -0.0003 0.0046 0.0044 -0.0063 O17 0.0016 -0.0007 -0.0000 0.0131 -0.0024 -0.0009 O18 -0.0010 -0.0007 0.0000 -0.0131 -0.0024 0.0009 O19 -0.0016 0.0007 0.0000 -0.0131 0.0024 0.0009 O20 0.0010 0.0007 -0.0000 0.0131 0.0024 -0.0009 H1 0.0017 -0.0015 -0.0003 0.0105 -0.0053 -0.0060 H2 -0.0002 -0.0015 0.0003 -0.0105 -0.0053 0.0060 H3 -0.0017 0.0015 0.0003 -0.0105 0.0053 0.0060 H4 0.0002 0.0015 -0.0003 0.0105 0.0053 -0.0060 H5 -0.0006 0.0019 -0.0002 0.0042 0.0067 -0.0042 H6 -0.0013 0.0019 0.0002 -0.0042 0.0067 0.0042 H7 0.0006 -0.0019 0.0002 -0.0042 -0.0067 0.0042 H8 0.0013 -0.0019 -0.0002 0.0042 -0.0067 -0.0042 O21 -0.0017 0.0019 0.0006 -0.0097 0.0069 0.0143 O22 -0.0002 0.0019 -0.0006 0.0097 0.0069 -0.0143 O23 0.0017 -0.0019 -0.0006 0.0097 -0.0069 -0.0143 O24 0.0002 -0.0019 0.0006 -0.0097 -0.0069 0.0143 H9 0.0007 -0.0010 0.0000 0.0021 -0.0036 0.0001 H10 0.0003 -0.0010 -0.0000 -0.0021 -0.0036 -0.0001 H11 -0.0007 0.0010 -0.0000 -0.0021 0.0036 -0.0001 H12 -0.0003 0.0010 0.0000 0.0021 0.0036 0.0001 H13 -0.0022 0.0040 -0.0003 -0.0006 0.0144 -0.0079 H14 -0.0018 0.0040 0.0003 0.0006 0.0144 0.0079 H15 0.0022 -0.0040 0.0003 0.0006 -0.0144 0.0079 H16 0.0018 -0.0040 -0.0003 -0.0006 -0.0144 -0.0079 O25 0.0021 -0.0016 0.0000 0.0127 -0.0057 0.0000 O26 -0.0005 -0.0016 -0.0000 -0.0127 -0.0057 -0.0000 O27 -0.0021 0.0016 -0.0000 -0.0127 0.0057 -0.0000 O28 0.0005 0.0016 0.0000 0.0127 0.0057 0.0000 H17 -0.0009 0.0019 -0.0003 0.0020 0.0070 -0.0079 H18 -0.0011 0.0019 0.0003 -0.0020 0.0070 0.0079 H19 0.0009 -0.0019 0.0003 -0.0020 -0.0070 0.0079 H20 0.0011 -0.0019 -0.0003 0.0020 -0.0070 -0.0079 H21 -0.0005 0.0005 -0.0001 -0.0021 0.0020 -0.0014 H22 -0.0000 0.0005 0.0001 0.0021 0.0020 0.0014 H23 0.0005 -0.0005 0.0001 0.0021 -0.0020 0.0014 H24 0.0000 -0.0005 -0.0001 -0.0021 -0.0020 -0.0014 O29 0.0016 -0.0026 -0.0001 0.0036 -0.0094 -0.0018 O30 0.0010 -0.0026 0.0001 -0.0036 -0.0094 0.0018 O31 -0.0016 0.0026 0.0001 -0.0036 0.0094 0.0018 O32 -0.0010 0.0026 -0.0001 0.0036 0.0094 -0.0018 H25 -0.0001 -0.0015 0.0000 -0.0080 -0.0052 0.0008 H26 0.0015 -0.0015 -0.0000 0.0080 -0.0052 -0.0008 H27 0.0001 0.0015 -0.0000 0.0080 0.0052 -0.0008 H28 -0.0015 0.0015 0.0000 -0.0080 0.0052 0.0008 H29 -0.0006 0.0013 -0.0001 0.0010 0.0048 -0.0022 H30 -0.0007 0.0013 0.0001 -0.0010 0.0048 0.0022 H31 0.0006 -0.0013 0.0001 -0.0010 -0.0048 0.0022 H32 0.0007 -0.0013 -0.0001 0.0010 -0.0048 -0.0022 O33 0.0005 0.0006 0.0001 0.0079 0.0022 0.0024 O34 -0.0011 0.0006 -0.0001 -0.0079 0.0022 -0.0024 O35 -0.0005 -0.0006 -0.0001 -0.0079 -0.0022 -0.0024 O36 0.0011 -0.0006 0.0001 0.0079 -0.0022 0.0024 H33 -0.0001 0.0006 -0.0004 0.0033 0.0021 -0.0095 H34 -0.0005 0.0006 0.0004 -0.0033 0.0021 0.0095 H35 0.0001 -0.0006 0.0004 -0.0033 -0.0021 0.0095 H36 0.0005 -0.0006 -0.0004 0.0033 -0.0021 -0.0095 H37 -0.0006 0.0005 0.0001 -0.0041 0.0017 0.0015 H38 0.0001 0.0005 -0.0001 0.0041 0.0017 -0.0015 H39 0.0006 -0.0005 -0.0001 0.0041 -0.0017 -0.0015 H40 -0.0001 -0.0005 0.0001 -0.0041 -0.0017 0.0015 O37 0.0008 0.0003 0.0004 0.0084 0.0012 0.0085 O38 -0.0012 0.0003 -0.0004 -0.0084 0.0012 -0.0085 O39 -0.0008 -0.0003 -0.0004 -0.0084 -0.0012 -0.0085 O40 0.0012 -0.0003 0.0004 0.0084 -0.0012 0.0085 H41 -0.0003 0.0009 0.0004 -0.0002 0.0034 0.0093 H42 -0.0006 0.0009 -0.0004 0.0002 0.0034 -0.0093 H43 0.0003 -0.0009 -0.0004 0.0002 -0.0034 -0.0093 H44 0.0006 -0.0009 0.0004 -0.0002 -0.0034 0.0093 H45 0.0008 -0.0010 0.0002 0.0023 -0.0035 0.0052 H46 0.0002 -0.0010 -0.0002 -0.0023 -0.0035 -0.0052 H47 -0.0008 0.0010 -0.0002 -0.0023 0.0035 -0.0052 H48 -0.0002 0.0010 0.0002 0.0023 0.0035 0.0052 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Mg1 0.272 0.424 0.279 0.975 Mg2 0.272 0.424 0.279 0.975 Mg3 0.267 0.410 0.266 0.944 Mg4 0.267 0.410 0.266 0.944 S1 1.052 1.902 0.808 3.762 S2 1.052 1.902 0.808 3.762 S3 1.052 1.902 0.808 3.762 S4 1.052 1.902 0.808 3.762 O1 1.265 2.904 0.015 4.184 O2 1.265 2.904 0.015 4.184 O3 1.265 2.904 0.015 4.184 O4 1.265 2.904 0.015 4.184 O5 1.266 2.906 0.016 4.189 O6 1.266 2.906 0.016 4.189 O7 1.266 2.906 0.016 4.189 O8 1.266 2.906 0.016 4.189 O9 1.268 2.898 0.015 4.181 O10 1.268 2.898 0.015 4.181 O11 1.268 2.898 0.015 4.181 O12 1.268 2.898 0.015 4.181 O13 1.266 2.903 0.016 4.185 O14 1.266 2.903 0.016 4.185 O15 1.266 2.903 0.016 4.185 O16 1.266 2.903 0.016 4.185 O17 1.234 2.989 0.012 4.235 O18 1.234 2.989 0.012 4.235 O19 1.234 2.989 0.012 4.235 O20 1.234 2.989 0.012 4.235 H1 0.149 0.006 0.000 0.155 H2 0.149 0.006 0.000 0.155 H3 0.149 0.006 0.000 0.155 H4 0.149 0.006 0.000 0.155 H5 0.147 0.006 0.000 0.154 H6 0.147 0.006 0.000 0.154 H7 0.147 0.006 0.000 0.154 H8 0.147 0.006 0.000 0.154 O21 1.235 2.986 0.012 4.233 O22 1.235 2.986 0.012 4.233 O23 1.235 2.986 0.012 4.233 O24 1.235 2.986 0.012 4.233 H9 0.147 0.006 0.000 0.154 H10 0.147 0.006 0.000 0.154 H11 0.147 0.006 0.000 0.154 H12 0.147 0.006 0.000 0.154 H13 0.150 0.006 0.000 0.156 H14 0.150 0.006 0.000 0.156 H15 0.150 0.006 0.000 0.156 H16 0.150 0.006 0.000 0.156 O25 1.231 2.993 0.012 4.237 O26 1.231 2.993 0.012 4.237 O27 1.231 2.993 0.012 4.237 O28 1.231 2.993 0.012 4.237 H17 0.150 0.006 0.000 0.156 H18 0.150 0.006 0.000 0.156 H19 0.150 0.006 0.000 0.156 H20 0.150 0.006 0.000 0.156 H21 0.149 0.006 0.000 0.156 H22 0.149 0.006 0.000 0.156 H23 0.149 0.006 0.000 0.156 H24 0.149 0.006 0.000 0.156 O29 1.236 2.979 0.012 4.227 O30 1.236 2.979 0.012 4.227 O31 1.236 2.979 0.012 4.227 O32 1.236 2.979 0.012 4.227 H25 0.146 0.006 0.000 0.153 H26 0.146 0.006 0.000 0.153 H27 0.146 0.006 0.000 0.153 H28 0.146 0.006 0.000 0.153 H29 0.144 0.006 0.000 0.150 H30 0.144 0.006 0.000 0.150 H31 0.144 0.006 0.000 0.150 H32 0.144 0.006 0.000 0.150 O33 1.231 2.991 0.012 4.234 O34 1.231 2.991 0.012 4.234 O35 1.231 2.991 0.012 4.234 O36 1.231 2.991 0.012 4.234 H33 0.147 0.006 0.000 0.154 H34 0.147 0.006 0.000 0.154 H35 0.147 0.006 0.000 0.154 H36 0.147 0.006 0.000 0.154 H37 0.148 0.006 0.000 0.154 H38 0.148 0.006 0.000 0.154 H39 0.148 0.006 0.000 0.154 H40 0.148 0.006 0.000 0.154 O37 1.232 2.992 0.012 4.235 O38 1.232 2.992 0.012 4.235 O39 1.232 2.992 0.012 4.235 O40 1.232 2.992 0.012 4.235 H41 0.149 0.006 0.000 0.156 H42 0.149 0.006 0.000 0.156 H43 0.149 0.006 0.000 0.156 H44 0.149 0.006 0.000 0.156 H45 0.147 0.006 0.000 0.154 H46 0.147 0.006 0.000 0.154 H47 0.147 0.006 0.000 0.154 H48 0.147 0.006 0.000 0.154 Analysis of the electronic structure: The system is an insulator with an indirect gap of 5.382 eV. The valence band (#160) maximum is located near (0.33 -0.00 0.00), at -0.246 eV with respect to the Fermi level. The conduction band (#161) minimum is located near (0.00 0.00 0.00), at 5.135 eV with respect to the Fermi level. The center of the gap is located at 2.444525 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sat 18 March 2023 at 13:34:46 CST after 20468 s (5:41:08) Entire job completed on Sat 18 March 2023 at 13:34:46 CST after 20468 s (5:41:08) and running 1 tasks.