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[[46380,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: bionano2
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
Program PWSCF v.7.0 starts on 21Jan2022 at 16:43:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
12408 MiB available memory on the printing compute node when the environment starts
Reading input from pbe.scf.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 145 145 46 2295 2295 420
Max 146 146 47 2297 2297 423
Sum 583 583 187 9185 9185 1687
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/ivan/pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 60
cart. coord. in units 2pi/alat
k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0078125
k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0234375
k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0234375
k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0234375
k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0234375
k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0234375
k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0234375
k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0234375
k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0234375
k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0468750
k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0468750
k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0468750
k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0468750
k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0468750
k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0468750
k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0234375
k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0468750
k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0468750
k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0468750
k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0468750
k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0468750
k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0234375
k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0468750
k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0468750
k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0468750
k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0468750
k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0234375
k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0468750
k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0468750
k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0234375
k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0468750
k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0234375
k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0078125
k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0234375
k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0234375
k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0234375
k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0234375
k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0234375
k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0234375
k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0468750
k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0468750
k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0468750
k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0468750
k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0234375
k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0468750
k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0468750
k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0468750
k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0234375
k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0468750
k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0234375
k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0078125
k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0234375
k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0234375
k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0234375
k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0234375
k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0468750
k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0468750
k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0234375
k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0078125
k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0234375
Dense grid: 9185 G-vectors FFT dimensions: ( 32, 32, 32)
Estimated max dynamical RAM per process > 3.90 MB
Estimated total dynamical RAM > 15.59 MB
Initial potential from superposition of free atoms
starting charge 7.9990, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.75E-04, avg # of iterations = 1.2
total cpu time spent up to now is 0.6 secs
total energy = -15.87486854 Ry
estimated scf accuracy < 0.06674885 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.34E-04, avg # of iterations = 1.1
total cpu time spent up to now is 0.8 secs
total energy = -15.87825091 Ry
estimated scf accuracy < 0.00235997 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.95E-05, avg # of iterations = 4.2
total cpu time spent up to now is 1.0 secs
total energy = -15.87838869 Ry
estimated scf accuracy < 0.00006369 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.96E-07, avg # of iterations = 3.2
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k =-0.0625 0.0625 0.0625 ( 1136 PWs) bands (ev):
-5.7355 5.6985 6.1337 6.1337 8.9189 8.9685 8.9685 10.1112
k =-0.1875 0.1875-0.0625 ( 1146 PWs) bands (ev):
-5.4615 4.1986 5.3188 6.0148 9.0209 9.2173 9.5282 11.4959
k =-0.3125 0.3125-0.1875 ( 1128 PWs) bands (ev):
-4.7995 1.9413 4.8276 5.5457 8.5992 9.7134 10.0037 12.9662
k =-0.4375 0.4375-0.3125 ( 1138 PWs) bands (ev):
-3.8715 0.0142 4.6102 5.1317 8.2904 9.7694 9.7838 14.2008
k = 0.4375-0.4375 0.5625 ( 1143 PWs) bands (ev):
-3.4054 -0.7081 4.6627 4.9093 8.2092 9.5734 9.8452 14.2755
k = 0.3125-0.3125 0.4375 ( 1134 PWs) bands (ev):
-4.1903 0.5859 4.9300 4.9548 8.3694 9.5872 10.1102 13.2786
k = 0.1875-0.1875 0.3125 ( 1131 PWs) bands (ev):
-5.0592 2.6834 5.2107 5.4254 8.7027 9.4693 10.1752 12.1078
k = 0.0625-0.0625 0.1875 ( 1141 PWs) bands (ev):
-5.5978 4.9570 5.7006 5.8708 8.6871 9.3134 9.5560 10.7950
k =-0.0625 0.3125 0.0625 ( 1145 PWs) bands (ev):
-5.3238 4.0720 5.1330 5.2311 8.2648 10.0956 10.4265 11.0143
k =-0.1875 0.4375-0.0625 ( 1128 PWs) bands (ev):
-4.7874 2.5546 4.1539 4.9633 8.4390 10.2325 10.7522 11.2352
k =-0.3125 0.5625-0.1875 ( 1132 PWs) bands (ev):
-3.9207 0.6534 3.6645 4.5399 8.6533 10.1067 11.2798 11.5306
k = 0.5625-0.3125 0.6875 ( 1134 PWs) bands (ev):
-3.1319 -0.5926 3.3750 4.4420 8.7405 9.7763 11.1134 13.5924
k = 0.4375-0.1875 0.5625 ( 1136 PWs) bands (ev):
-3.6072 0.1199 3.2950 4.7340 9.0445 9.6685 11.0617 12.8296
k = 0.3125-0.0625 0.4375 ( 1131 PWs) bands (ev):
-4.5332 1.8909 3.5901 5.2532 9.3384 9.6388 10.9354 11.4202
k = 0.1875 0.0625 0.3125 ( 1137 PWs) bands (ev):
-5.1904 3.3805 4.7340 5.6356 8.8431 9.5787 10.2393 11.5303
k =-0.0625 0.5625 0.0625 ( 1128 PWs) bands (ev):
-4.3783 2.0644 4.0039 4.1241 7.4493 9.1356 12.3283 12.4577
k =-0.1875 0.6875-0.0625 ( 1132 PWs) bands (ev):
-3.6088 0.8062 3.2029 3.7705 7.7666 8.9661 12.2989 13.4672
k = 0.6875-0.1875 0.8125 ( 1131 PWs) bands (ev):
-2.6839 -0.4239 2.3486 3.7385 8.0082 10.6369 11.8772 13.3931
k = 0.5625-0.0625 0.6875 ( 1133 PWs) bands (ev):
-2.7549 -0.3293 1.9844 4.0909 8.4225 11.3851 12.7348 12.9608
k = 0.4375 0.0625 0.5625 ( 1133 PWs) bands (ev):
-3.6770 0.6344 2.6081 4.6890 9.0785 10.2688 11.7471 11.9793
k = 0.3125 0.1875 0.4375 ( 1130 PWs) bands (ev):
-4.4166 1.2600 4.2811 5.1535 8.8315 9.6317 10.4825 12.2005
k =-0.0625 0.8125 0.0625 ( 1126 PWs) bands (ev):
-2.9416 -0.0695 3.2979 3.5188 7.0496 7.7662 14.6464 14.6524
k = 0.8125-0.0625 0.9375 ( 1134 PWs) bands (ev):
-2.0089 -1.0783 2.7278 3.2706 7.4855 8.2226 14.4006 15.4595
k = 0.6875 0.0625 0.8125 ( 1137 PWs) bands (ev):
-2.0993 -0.9152 1.9810 3.5925 7.8583 10.4823 12.8622 14.0359
k = 0.5625 0.1875 0.6875 ( 1137 PWs) bands (ev):
-2.8711 -0.5313 2.5699 4.2062 8.5483 10.5330 12.0880 13.3408
k = 0.4375 0.3125 0.5625 ( 1135 PWs) bands (ev):
-3.4960 -0.3974 4.1102 4.8076 8.6469 9.5067 10.2997 13.9175
k =-0.0625-0.9375 0.0625 ( 1132 PWs) bands (ev):
-2.0636 -1.0978 3.1570 3.3950 7.0444 7.4076 15.7448 15.8271
k =-0.1875-0.8125-0.0625 ( 1133 PWs) bands (ev):
-2.8525 -0.1340 2.8907 3.4330 7.5748 8.4768 13.3200 14.6468
k =-0.3125-0.6875-0.1875 ( 1134 PWs) bands (ev):
-3.3304 0.1046 2.9736 4.0450 8.2919 10.8141 11.1057 12.2998
k =-0.0625-0.6875 0.0625 ( 1126 PWs) bands (ev):
-3.7172 0.9956 3.5801 3.7637 7.1832 8.3525 13.4737 13.5365
k =-0.1875-0.5625-0.0625 ( 1128 PWs) bands (ev):
-4.2576 1.7043 3.6346 4.2942 8.0615 9.6626 11.3443 12.3206
k =-0.0625-0.4375 0.0625 ( 1132 PWs) bands (ev):
-4.9159 3.1007 4.5648 4.5885 7.8246 10.0399 11.2562 11.4143
k =-0.1875 0.1875 0.1875 ( 1140 PWs) bands (ev):
-5.3268 3.4617 5.6860 5.6860 8.5951 9.5940 9.5940 12.1514
k =-0.3125 0.3125 0.0625 ( 1131 PWs) bands (ev):
-4.9255 2.6245 4.1532 5.7057 9.2412 9.7207 10.0255 12.1227
k =-0.4375 0.4375-0.0625 ( 1131 PWs) bands (ev):
-4.1594 1.2408 3.0514 5.1912 9.0542 10.4890 10.7114 12.4076
k = 0.4375-0.4375 0.8125 ( 1132 PWs) bands (ev):
-3.2364 -0.2922 2.9080 4.6491 8.5303 10.7069 10.8737 14.2506
k = 0.3125-0.3125 0.6875 ( 1131 PWs) bands (ev):
-3.2210 -0.3206 3.2176 4.3241 8.2354 10.7878 11.2210 12.2520
k = 0.1875-0.1875 0.5625 ( 1129 PWs) bands (ev):
-4.1430 1.2367 3.8389 4.2992 8.1560 10.3924 11.0584 11.6042
k =-0.1875 0.4375 0.1875 ( 1128 PWs) bands (ev):
-4.6625 1.9439 4.6857 4.7263 8.5666 10.0027 10.8530 11.2272
k =-0.3125 0.5625 0.0625 ( 1127 PWs) bands (ev):
-4.0205 1.1817 3.1078 4.5316 9.0510 10.1411 10.6017 12.1384
k = 0.5625-0.3125 0.9375 ( 1134 PWs) bands (ev):
-3.1044 0.0654 2.2973 3.9486 9.5155 10.0036 11.3149 13.2425
k = 0.4375-0.1875 0.8125 ( 1136 PWs) bands (ev):
-2.5996 -0.5696 2.3076 3.6266 9.0340 10.3402 12.0961 13.4210
k = 0.3125-0.0625 0.6875 ( 1133 PWs) bands (ev):
-3.3990 0.4694 2.7331 3.8112 8.7583 9.9809 10.9052 13.3782
k =-0.1875 0.6875 0.1875 ( 1123 PWs) bands (ev):
-3.5116 0.5216 3.0802 3.9616 7.7668 9.8200 12.1698 12.4368
k = 0.6875-0.1875 1.0625 ( 1132 PWs) bands (ev):
-2.6870 -0.2780 2.4787 3.2601 8.5497 9.5722 11.7982 14.6316
k = 0.5625-0.0625 0.9375 ( 1136 PWs) bands (ev):
-1.8548 -1.0454 2.1467 2.7465 9.6803 10.6010 11.3637 12.3604
k = 0.4375 0.0625 0.8125 ( 1135 PWs) bands (ev):
-2.4730 -0.4927 2.1447 3.2341 9.7738 10.2168 11.0261 13.5250
k =-0.1875-1.0625 0.1875 ( 1138 PWs) bands (ev):
-2.0256 -1.0296 2.2542 3.6119 7.3264 9.2518 14.3031 14.5445
k =-0.3125-0.9375 0.0625 ( 1138 PWs) bands (ev):
-1.9232 -1.0557 2.3506 2.9685 8.4425 9.3679 12.8072 13.9315
k =-0.1875-0.8125 0.1875 ( 1133 PWs) bands (ev):
-2.7874 -0.2436 2.5323 3.7297 7.4782 9.4387 13.3435 13.3557
k =-0.3125 0.3125 0.3125 ( 1137 PWs) bands (ev):
-4.5514 1.2212 5.2656 5.2656 8.1583 9.8216 9.8216 14.0863
k =-0.4375 0.4375 0.1875 ( 1130 PWs) bands (ev):
-4.0588 0.6396 3.7912 5.1766 8.8464 10.0617 10.0976 13.4110
k = 0.4375-0.4375 1.0625 ( 1133 PWs) bands (ev):
-3.2449 0.1239 2.2167 4.5835 8.4439 11.5267 11.7177 13.1853
k = 0.3125-0.3125 0.9375 ( 1136 PWs) bands (ev):
-2.3986 -0.6653 1.8616 4.0249 7.8062 11.7204 12.8172 13.1491
k =-0.3125 0.5625 0.3125 ( 1125 PWs) bands (ev):
-3.7345 0.0666 4.1421 4.6011 8.5180 9.8696 10.5824 12.6723
k = 0.5625-0.3125 1.1875 ( 1133 PWs) bands (ev):
-3.0969 -0.2850 2.7993 4.1156 9.2751 9.6116 12.2094 12.3926
k = 0.4375-0.1875 1.0625 ( 1136 PWs) bands (ev):
-2.2581 -0.7258 1.9552 3.3864 8.9021 11.1620 11.9948 12.5421
k =-0.3125-1.1875 0.3125 ( 1134 PWs) bands (ev):
-2.7269 -0.5639 2.3889 4.1269 7.9584 11.6770 11.9996 12.1858
k =-0.4375 0.4375 0.4375 ( 1143 PWs) bands (ev):
-3.6319 -0.4655 5.0408 5.0408 7.9113 9.6735 9.6735 14.1652
k = 0.4375-0.4375 1.3125 ( 1138 PWs) bands (ev):
-3.2695 -0.6411 3.8169 4.7668 8.5697 9.8429 10.2633 14.5599
highest occupied, lowest unoccupied level (ev): 6.1337 7.0444
! total energy = -15.87839867 Ry
estimated scf accuracy < 0.00000009 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.76587225 Ry
hartree contribution = 1.11455371 Ry
xc contribution = -4.85906603 Ry
ewald contribution = -16.89975860 Ry
convergence has been achieved in 4 iterations
Writing all to output data dir ./pwscf.save/
init_run : 0.12s CPU 0.16s WALL ( 1 calls)
electrons : 0.85s CPU 1.03s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.09s CPU 0.10s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.69s CPU 0.84s WALL ( 5 calls)
sum_band : 0.14s CPU 0.16s WALL ( 5 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 660 calls)
init_us_2:cp : 0.02s CPU 0.03s WALL ( 660 calls)
cegterg : 0.67s CPU 0.82s WALL ( 300 calls)
Called by *egterg:
cdiaghg : 0.06s CPU 0.08s WALL ( 1086 calls)
h_psi : 0.62s CPU 0.74s WALL ( 1206 calls)
g_psi : 0.00s CPU 0.00s WALL ( 846 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.02s WALL ( 1206 calls)
vloc_psi : 0.59s CPU 0.71s WALL ( 1206 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 1206 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 1206 calls)
fft : 0.01s CPU 0.04s WALL ( 50 calls)
ffts : 0.00s CPU 0.00s WALL ( 5 calls)
fftw : 0.60s CPU 0.72s WALL ( 16002 calls)
Parallel routines
PWSCF : 1.00s CPU 1.25s WALL
This run was terminated on: 16:43:30 21Jan2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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