git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4713 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
731
examples/prd/log.prd.0.10Sep10.linux.4
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731
examples/prd/log.prd.0.10Sep10.linux.4
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LAMMPS (10 Sep 2010)
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Processor partition = 0
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# Parallel replica dynamics model for a single vacancy in bulk Si
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# events occur when a neighboring atom diffuses to the vacant site
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# run this on multiple partitions as
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# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
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units metal
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atom_style atomic
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atom_modify map array
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boundary p p p
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atom_modify sort 0 0.0
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# temperature
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variable t equal 1800.0
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# coordination number cutoff
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variable r equal 2.835
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# minimization parameters
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variable etol equal 1.0e-5
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variable ftol equal 1.0e-5
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variable maxiter equal 100
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variable maxeval equal 100
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variable dmax equal 1.0e-1
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# diamond unit cell
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variable a equal 5.431
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lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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Lattice spacing in x,y,z = 5.431 5.431 5.431
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region myreg block 0 4 0 4 0 4
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create_box 1 myreg
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Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
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1 by 1 by 1 processor grid
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create_atoms 1 region myreg
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Created 512 atoms
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mass 1 28.06
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group Si type 1
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512 atoms in group Si
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velocity all create $t 5287287 mom yes rot yes dist gaussian
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velocity all create 1800 5287287 mom yes rot yes dist gaussian
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# make a vacancy
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group del id 300
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1 atoms in group del
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delete_atoms group del
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Deleted 1 atoms, new total = 511
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pair_style sw
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pair_coeff * * Si.sw Si
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix 1 all nvt temp 1800 $t 0.1
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fix 1 all nvt temp 1800 1800 0.1
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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# equilibrate
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run 1000
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Memory usage per processor = 1.70934 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1802.5039 -2211.666 0 -2092.8401 12351.692
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10 996.01982 -2158.3093 0 -2092.649 14285.475
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20 590.09928 -2131.1531 0 -2092.2521 12113.964
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30 1033.01 -2159.2522 0 -2091.1534 6860.4116
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40 724.76581 -2137.281 0 -2089.5025 5999.4372
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50 489.66604 -2120.8082 0 -2088.5281 6403.4234
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60 960.70653 -2150.7394 0 -2087.407 5687.324
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70 908.41498 -2145.7665 0 -2085.8813 8220.9655
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80 796.82286 -2137.1227 0 -2084.5941 11307.153
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90 1245.9045 -2164.9841 0 -2082.8507 11282.071
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100 1083.0647 -2152.0805 0 -2080.682 12015.018
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110 846.80459 -2134.8152 0 -2078.9916 11904.208
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120 1130.5577 -2151.6282 0 -2077.0988 9631.0553
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||||
130 1011.5223 -2141.5579 0 -2074.8757 9674.727
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140 828.13015 -2127.6781 0 -2073.0856 10663.754
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150 1213.6842 -2151.0205 0 -2071.0112 9358.162
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160 1118.1701 -2142.223 0 -2068.5102 9705.042
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170 815.94964 -2120.3781 0 -2066.5885 11111.781
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||||
180 1149.9499 -2140.3762 0 -2064.5684 10362.874
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||||
190 1265.3227 -2145.3133 0 -2061.8998 10208.885
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||||
200 967.96035 -2123.4032 0 -2059.5927 11429.676
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||||
210 1154.8198 -2133.5775 0 -2057.4487 10697.231
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||||
220 1309.6664 -2141.0968 0 -2054.7601 10123.484
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||||
230 1123.114 -2126.2814 0 -2052.2427 11010.813
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||||
240 1262.1761 -2133.0492 0 -2049.8432 10358.728
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||||
250 1387.1979 -2138.5224 0 -2047.0746 9224.1203
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||||
260 1099.3995 -2117.0127 0 -2044.5373 9902.009
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||||
270 1119.6867 -2116.1281 0 -2042.3154 9925.7178
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||||
280 1412.0178 -2132.6875 0 -2039.6036 8270.5884
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||||
290 1321.0773 -2123.8202 0 -2036.7313 8809.0223
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||||
300 1216.0708 -2114.3828 0 -2034.2162 9035.0512
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||||
310 1359.9122 -2121.2409 0 -2031.5918 7895.5635
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||||
320 1322.8642 -2116.0313 0 -2028.8245 8661.9299
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||||
330 1272.4262 -2110.1033 0 -2026.2215 10341.489
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||||
340 1451.8803 -2119.1983 0 -2023.4865 10343.627
|
||||
350 1488.8525 -2118.6967 0 -2020.5476 10786.017
|
||||
360 1330.5957 -2105.5746 0 -2017.8582 11501.105
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||||
370 1452.1996 -2110.9637 0 -2015.2308 11534.951
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||||
380 1598.8893 -2117.7127 0 -2012.3096 12209.282
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||||
390 1593.9074 -2114.5133 0 -2009.4386 13050.071
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||||
400 1580.9099 -2110.9274 0 -2006.7096 12007.149
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||||
410 1499.3026 -2102.9454 0 -2004.1074 10088.553
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||||
420 1368.9435 -2091.8877 0 -2001.6433 8465.3083
|
||||
430 1297.2041 -2084.7532 0 -1999.2381 7269.5758
|
||||
440 1450.1063 -2092.2353 0 -1996.6405 7033.8027
|
||||
450 1534.8081 -2094.9394 0 -1993.7608 9081.5997
|
||||
460 1556.639 -2093.5424 0 -1990.9246 12400.015
|
||||
470 1803.1464 -2106.8774 0 -1988.0092 14192.515
|
||||
480 1865.4976 -2108.05 0 -1985.0714 16740.251
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||||
490 1809.642 -2101.8102 0 -1982.5137 17670.617
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||||
500 1875.0318 -2103.7815 0 -1980.1744 15726.048
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||||
510 1835.5401 -2099.0223 0 -1978.0186 13590.87
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||||
520 1592.2743 -2081.0889 0 -1976.1219 12889.185
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||||
530 1621.098 -2081.1646 0 -1974.2975 12097.358
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||||
540 1787.4042 -2090.0335 0 -1972.203 11006.55
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||||
550 1629.769 -2077.5584 0 -1970.1196 11828.612
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||||
560 1633.9967 -2075.8478 0 -1968.1303 13013.747
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||||
570 1867.8884 -2089.0683 0 -1965.9321 12589.17
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580 1897.3799 -2088.7925 0 -1963.7122 12142.767
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||||
590 1675.1213 -2072.2289 0 -1961.8004 12668.905
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||||
600 1852.5707 -2082.1073 0 -1959.9809 11872.082
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||||
610 1895.1634 -2083.0113 0 -1958.0771 12732.408
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620 1759.7637 -2072.4168 0 -1956.4085 14720.014
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630 1867.9005 -2077.9673 0 -1954.8303 15446.507
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640 1882.4501 -2077.3643 0 -1953.2682 16189.673
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650 1830.0215 -2072.5142 0 -1951.8743 15952.621
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660 1989.6605 -2081.7336 0 -1950.5699 14441.731
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670 2019.3348 -2082.5674 0 -1949.4475 13093.568
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680 1806.7881 -2067.7448 0 -1948.6365 13695.415
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690 1860.9944 -2070.6335 0 -1947.9518 13711.769
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700 2035.4273 -2081.5085 0 -1947.3277 13969.607
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710 1924.1115 -2073.7877 0 -1946.9451 14669.272
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720 1925.0897 -2073.7075 0 -1946.8005 14665.913
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||||
730 1979.7127 -2077.3504 0 -1946.8425 14625.754
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740 1932.6041 -2074.5197 0 -1947.1173 15051.1
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750 1873.6645 -2071.0745 0 -1947.5575 14804.579
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760 1916.3833 -2074.4703 0 -1948.1372 13868.322
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770 1893.2199 -2073.6709 0 -1948.8647 14320.209
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780 1868.0258 -2072.8444 0 -1949.6991 13913.255
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790 1903.3142 -2076.1305 0 -1950.6589 13542.781
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800 1852.3079 -2073.8193 0 -1951.7102 13663.021
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810 1874.015 -2076.3795 0 -1952.8394 12583.329
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820 1897.7242 -2079.181 0 -1954.0779 12629.436
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830 1810.9511 -2074.7734 0 -1955.3907 13791.194
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840 1751.9411 -2072.1105 0 -1956.6178 14705.479
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||||
850 1904.2872 -2083.4009 0 -1957.8652 14745.454
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860 1916.5803 -2085.6068 0 -1959.2607 14829.039
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870 1838.661 -2081.9371 0 -1960.7276 14932.396
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880 1847.5879 -2084.017 0 -1962.219 14581.23
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890 1850.4293 -2085.7191 0 -1963.7338 13109.312
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900 1822.6233 -2085.4213 0 -1965.2691 13769.397
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910 1786.0307 -2084.4806 0 -1966.7407 13450.462
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920 1823.0469 -2088.3777 0 -1968.1976 12242.2
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930 1731.0515 -2083.7104 0 -1969.5949 11686.755
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940 1635.923 -2078.6209 0 -1970.7765 11861.596
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950 1731.8445 -2085.9611 0 -1971.7933 11269.332
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||||
960 1735.3582 -2087.1207 0 -1972.7212 11587.883
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||||
970 1672.4435 -2083.7706 0 -1973.5187 12217.898
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||||
980 1703.4917 -2086.4744 0 -1974.1757 12431.952
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990 1733.7211 -2089.007 0 -1974.7155 12829.553
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1000 1764.9513 -2091.5262 0 -1975.1759 13614.2
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Loop time of 3.86644 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 3.77969 (97.7564)
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Neigh time (%) = 0.0423875 (1.09629)
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Comm time (%) = 0.0136006 (0.35176)
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Outpt time (%) = 0.00130391 (0.0337239)
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Other time (%) = 0.0294545 (0.761799)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1017 ave 1017 max 1017 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 13440 ave 13440 max 13440 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 13440
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Ave neighs/atom = 26.3014
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Neighbor list builds = 44
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Dangerous builds = 0
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# only output atoms near vacancy
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compute coord all coord/atom $r
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compute coord all coord/atom 2.835
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dump events all custom 1 dump.prd id type x y z
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dump_modify events thresh c_coord != 4
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compute patom all pe/atom
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compute pe all reduce sum c_patom
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compute satom all stress/atom
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
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thermo_style custom step temp pe c_pe press v_press
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compute 1 all event/displace 0.5
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prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
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Memory usage per processor = 3.42595 Mbytes
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Step Temp PotEng pe Press press
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1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
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1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748
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1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723
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Loop time of 0.0824399 on 1 procs for 18 steps with 511 atoms
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Memory usage per processor = 3.46425 Mbytes
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Step Temp PotEng pe Press press
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1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
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1010 1757.2735 -2089.1317 -2089.1317 13651.785 -13651.785
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1020 1753.3209 -2086.4297 -2086.4297 14480.022 -14480.022
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1030 1823.2413 -2088.3273 -2088.3273 14763.358 -14763.358
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1040 1747.4815 -2085.2135 -2085.2135 14107.148 -14107.148
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1050 1865.3945 -2089.8927 -2089.8927 13443.954 -13443.954
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1060 1749.5134 -2086.9237 -2086.9237 12463.908 -12463.908
|
||||
1070 1818.3433 -2088.489 -2088.489 11702.598 -11702.598
|
||||
1080 1774.4835 -2087.1583 -2087.1583 11968.636 -11968.636
|
||||
1090 1791.8684 -2086.9717 -2086.9717 12476.027 -12476.027
|
||||
1100 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411
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Loop time of 0.400532 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.46425 Mbytes
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Step Temp PotEng pe Press press
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1000 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411
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||||
1010 1781.5983 -2086.4116 -2086.4116 12411.379 -12411.379
|
||||
1020 1766.8628 -2085.7302 -2085.7302 12437.454 -12437.454
|
||||
1030 1724.3526 -2083.1516 -2083.1516 12967.409 -12967.409
|
||||
1040 1813.5458 -2089.2031 -2089.2031 12731.996 -12731.996
|
||||
1050 1823.2025 -2090.0138 -2090.0138 13073.37 -13073.37
|
||||
1060 1744.3078 -2084.9931 -2084.9931 13907.188 -13907.188
|
||||
1070 1762.0451 -2086.2933 -2086.2933 13637.485 -13637.485
|
||||
1080 1812.7166 -2089.7323 -2089.7323 12912.923 -12912.923
|
||||
1090 1759.0885 -2086.2747 -2086.2747 12825.799 -12825.799
|
||||
1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
|
||||
Loop time of 0.400922 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
|
||||
1117 1747.6057 -2213.2559 -2213.2559 8609.8758 -8609.8758
|
||||
Loop time of 0.0766301 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
|
||||
1110 1758.5768 -2086.2635 -2086.2635 11888.153 -11888.153
|
||||
1120 1734.4951 -2084.5929 -2084.5929 11320.95 -11320.95
|
||||
1130 1711.6046 -2082.9218 -2082.9218 10834.46 -10834.46
|
||||
1140 1700.5918 -2081.9216 -2081.9216 10862.964 -10862.964
|
||||
1150 1728.5246 -2083.3718 -2083.3718 11768.766 -11768.766
|
||||
1160 1748.6602 -2084.2015 -2084.2015 12214.411 -12214.411
|
||||
1170 1780.4912 -2085.7329 -2085.7329 13228.339 -13228.339
|
||||
1180 1828.0881 -2088.2684 -2088.2684 14154.284 -14154.284
|
||||
1190 1828.6577 -2087.7149 -2087.7149 14621.558 -14621.558
|
||||
1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
|
||||
Loop time of 0.400419 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
|
||||
1217 1889.7698 -2213.2775 -2213.2775 9590.9432 -9590.9432
|
||||
Loop time of 0.0770869 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
|
||||
1210 1817.0061 -2091.8637 -2091.8637 14115.007 -14115.007
|
||||
1220 1769.2701 -2089.3809 -2089.3809 13154.1 -13154.1
|
||||
1230 1791.8173 -2088.3806 -2088.3806 12662.593 -12662.593
|
||||
1240 1775.1839 -2086.2759 -2086.2759 12186.686 -12186.686
|
||||
1250 1876.826 -2090.8664 -2090.8664 12548.202 -12548.202
|
||||
1260 1731.6933 -2085.9256 -2085.9256 12359.402 -12359.402
|
||||
1270 1774.9438 -2083.8086 -2083.8086 12563.909 -12563.909
|
||||
1280 1848.0675 -2086.5149 -2086.5149 12558.975 -12558.975
|
||||
1290 1818.1154 -2087.2768 -2087.2768 11723.226 -11723.226
|
||||
1300 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663
|
||||
Loop time of 0.402335 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663
|
||||
1210 1752.9691 -2083.2609 -2083.2609 11834.866 -11834.866
|
||||
1220 1823.3212 -2087.3629 -2087.3629 12499.403 -12499.403
|
||||
1230 1774.9776 -2083.6328 -2083.6328 12533.22 -12533.22
|
||||
1240 1725.7016 -2079.8262 -2079.8262 12633.851 -12633.851
|
||||
1250 1802.8471 -2084.2886 -2084.2886 11908.609 -11908.609
|
||||
1260 1765.2569 -2081.1366 -2081.1366 11995.465 -11995.465
|
||||
1270 1772.7085 -2080.9417 -2080.9417 13011.132 -13011.132
|
||||
1280 1879.131 -2087.2376 -2087.2376 13701.265 -13701.265
|
||||
1290 1829.1775 -2083.2706 -2083.2706 13627.162 -13627.162
|
||||
1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852
|
||||
Loop time of 0.402936 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852
|
||||
1319 1827.4168 -2213.3119 -2213.3119 9167.0378 -9167.0378
|
||||
Loop time of 0.0729902 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1827.4168 -2087.163 -2087.163 13112.67 -13112.67
|
||||
1310 1796.3845 -2084.5418 -2084.5418 12877.075 -12877.075
|
||||
1320 1804.7815 -2084.5307 -2084.5307 12329.177 -12329.177
|
||||
1330 1760.2395 -2081.0245 -2081.0245 11376.822 -11376.822
|
||||
1340 1707.4542 -2076.9345 -2076.9345 9898.7628 -9898.7628
|
||||
1350 1788.1812 -2081.5651 -2081.5651 9675.5562 -9675.5562
|
||||
1360 1761.7393 -2079.0647 -2079.0647 9312.9566 -9312.9566
|
||||
1370 1669.2576 -2072.1836 -2072.1836 11208.069 -11208.069
|
||||
1380 1803.1435 -2080.1133 -2080.1133 12095.508 -12095.508
|
||||
1390 1915.98 -2086.5826 -2086.5826 13264.932 -13264.932
|
||||
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
|
||||
Loop time of 0.40572 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
|
||||
1418 1823.7614 -2213.3012 -2213.3012 9138.9829 -9138.9829
|
||||
Loop time of 0.0818188 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
|
||||
1410 1836.7633 -2083.9051 -2083.9051 14250.169 -14250.169
|
||||
1420 1785.8049 -2082.2333 -2082.2333 14417.759 -14417.759
|
||||
1430 1877.1603 -2086.5842 -2086.5842 14013.962 -14013.962
|
||||
1440 1793.9809 -2085.4935 -2085.4935 12849.985 -12849.985
|
||||
1450 1794.6106 -2084.4385 -2084.4385 13285.03 -13285.03
|
||||
1460 1808.7748 -2084.319 -2084.319 13418.461 -13418.461
|
||||
1470 1862.4196 -2087.7471 -2087.7471 13825.267 -13825.267
|
||||
1480 1724.2503 -2082.0886 -2082.0886 13650.767 -13650.767
|
||||
1490 1818.9616 -2082.618 -2082.618 14249.096 -14249.096
|
||||
1500 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256
|
||||
Loop time of 0.404201 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256
|
||||
1410 1853.9818 -2084.822 -2084.822 13372.402 -13372.402
|
||||
1420 1743.8168 -2076.9932 -2076.9932 13208 -13208
|
||||
1430 1770.557 -2078.1674 -2078.1674 12799.186 -12799.186
|
||||
1440 1857.6278 -2083.2642 -2083.2642 12283.874 -12283.874
|
||||
1450 1823.6185 -2080.4181 -2080.4181 12111.743 -12111.743
|
||||
1460 1769.7941 -2076.305 -2076.305 12296.853 -12296.853
|
||||
1470 1869.2545 -2082.3071 -2082.3071 12401.939 -12401.939
|
||||
1480 1771.1947 -2075.2969 -2075.2969 12829.718 -12829.718
|
||||
1490 1817.4941 -2077.8337 -2077.8337 13290.882 -13290.882
|
||||
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
|
||||
Loop time of 0.403978 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
|
||||
1520 1943.883 -2213.3255 -2213.3255 9966.5151 -9966.5151
|
||||
Loop time of 0.0857961 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
|
||||
1510 1902.6049 -2082.5706 -2082.5706 13914.49 -13914.49
|
||||
1520 1810.6671 -2076.2814 -2076.2814 13894.184 -13894.184
|
||||
1530 1921.2021 -2083.42 -2083.42 13415.642 -13415.642
|
||||
1540 1848.6946 -2078.6011 -2078.6011 12924.458 -12924.458
|
||||
1550 1722.4625 -2070.2819 -2070.2819 13294.077 -13294.077
|
||||
1560 1873.7756 -2080.2487 -2080.2487 12297.132 -12297.132
|
||||
1570 1856.4219 -2079.1242 -2079.1242 12113.992 -12113.992
|
||||
1580 1834.7147 -2077.8144 -2077.8144 12689.368 -12689.368
|
||||
1590 1804.9482 -2075.9995 -2075.9995 13294.751 -13294.751
|
||||
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
|
||||
Loop time of 0.404638 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
|
||||
1619 1856.5909 -2213.2905 -2213.2905 9362.9644 -9362.9644
|
||||
Loop time of 0.0915599 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
|
||||
1610 1872.5062 -2080.8936 -2080.8936 12857.235 -12857.235
|
||||
1620 1894.1291 -2082.6822 -2082.6822 14225.45 -14225.45
|
||||
1630 1905.1025 -2083.9149 -2083.9149 15128.568 -15128.568
|
||||
1640 1843.7493 -2080.4943 -2080.4943 14687.965 -14687.965
|
||||
1650 1847.0973 -2081.4043 -2081.4043 14022.852 -14022.852
|
||||
1660 1911.7961 -2086.4601 -2086.4601 13335.97 -13335.97
|
||||
1670 1816.5545 -2081.0829 -2081.0829 13288.229 -13288.229
|
||||
1680 1691.8634 -2073.6944 -2073.6944 13739.446 -13739.446
|
||||
1690 1820.9023 -2082.9567 -2082.9567 13286.961 -13286.961
|
||||
1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506
|
||||
Loop time of 0.406205 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506
|
||||
1718 1830.8516 -2213.2889 -2213.2889 9188.2547 -9188.2547
|
||||
Loop time of 0.0804758 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1830.8516 -2087.6647 -2087.6647 12647.034 -12647.034
|
||||
1710 1781.7291 -2085.2355 -2085.2355 13342.158 -13342.158
|
||||
1720 1753.6485 -2084.15 -2084.15 12521.031 -12521.031
|
||||
1730 1789.4412 -2087.2263 -2087.2263 12016.078 -12016.078
|
||||
1740 1777.2163 -2087.1133 -2087.1133 11759.495 -11759.495
|
||||
1750 1728.4234 -2084.5329 -2084.5329 12153.344 -12153.344
|
||||
1760 1759.0263 -2087.1012 -2087.1012 12283.283 -12283.283
|
||||
1770 1794.1876 -2089.9477 -2089.9477 12397.928 -12397.928
|
||||
1780 1684.6744 -2083.1766 -2083.1766 13026.967 -13026.967
|
||||
1790 1787.6124 -2090.3399 -2090.3399 12227.435 -12227.435
|
||||
1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971
|
||||
Loop time of 0.401389 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971
|
||||
1818 1785.4311 -2213.2979 -2213.2979 8874.1326 -8874.1326
|
||||
Loop time of 0.077498 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1785.4311 -2086.3241 -2086.3241 14237.597 -14237.597
|
||||
1810 1918.507 -2095.523 -2095.523 13666.937 -13666.937
|
||||
1820 1724.6412 -2083.2182 -2083.2182 14011.6 -14011.6
|
||||
1830 1798.6383 -2088.5457 -2088.5457 13059.581 -13059.581
|
||||
1840 1818.6155 -2090.3328 -2090.3328 11731.7 -11731.7
|
||||
1850 1527.4515 -2071.4928 -2071.4928 11697.062 -11697.062
|
||||
1860 1647.2859 -2079.5226 -2079.5226 11334.81 -11334.81
|
||||
1870 1823.0832 -2091.0629 -2091.0629 11366.978 -11366.978
|
||||
1880 1667.7445 -2080.7094 -2080.7094 13478.364 -13478.364
|
||||
1890 1736.1891 -2085.0097 -2085.0097 14321.25 -14321.25
|
||||
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
|
||||
Loop time of 0.40372 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
|
||||
1915 2002.185 -2213.2292 -2213.2292 10360.023 -10360.023
|
||||
Loop time of 0.060513 on 1 procs for 15 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
|
||||
1910 1788.8275 -2084.0536 -2084.0536 12265.481 -12265.481
|
||||
1920 1787.8258 -2083.0286 -2083.0286 12116.717 -12116.717
|
||||
1930 1737.9359 -2078.6988 -2078.6988 11353.359 -11353.359
|
||||
1940 1784.2854 -2077.3907 -2077.3907 11984.047 -11984.047
|
||||
1950 1762.2976 -2074.6032 -2074.6032 11533.666 -11533.666
|
||||
1960 1843.1628 -2077.1232 -2077.1232 11898.025 -11898.025
|
||||
1970 1876.6206 -2081.8932 -2081.8932 11427.224 -11427.224
|
||||
1980 1733.4297 -2077.2501 -2077.2501 11450.967 -11450.967
|
||||
1990 1833.6341 -2079.1971 -2079.1971 11725.605 -11725.605
|
||||
2000 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172
|
||||
Loop time of 0.407887 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172
|
||||
1910 1806.446 -2078.9958 -2078.9958 10817.607 -10817.607
|
||||
1920 1903.1662 -2084.9998 -2084.9998 11187.52 -11187.52
|
||||
1930 1815.466 -2078.929 -2078.929 12306.709 -12306.709
|
||||
1940 1846.9897 -2080.7847 -2080.7847 12435.927 -12435.927
|
||||
1950 1849.6235 -2080.7759 -2080.7759 13228.482 -13228.482
|
||||
1960 1835.9275 -2079.747 -2079.747 14091.162 -14091.162
|
||||
1970 1928.3128 -2085.7926 -2085.7926 13599.09 -13599.09
|
||||
1980 1894.2673 -2083.6543 -2083.6543 12405.33 -12405.33
|
||||
1990 1742.6618 -2073.8472 -2073.8472 12518.714 -12518.714
|
||||
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
|
||||
Loop time of 0.408489 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
|
||||
2018 1849.9788 -2213.3121 -2213.3121 9316.5096 -9316.5096
|
||||
Loop time of 0.0808918 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
|
||||
2010 1879.9916 -2083.3422 -2083.3422 12343.403 -12343.403
|
||||
2020 1763.0383 -2075.9488 -2075.9488 12909.373 -12909.373
|
||||
2030 1812.0591 -2079.4896 -2079.4896 12980.784 -12980.784
|
||||
2040 1915.5724 -2086.684 -2086.684 12792.194 -12792.194
|
||||
2050 1813.8598 -2080.4575 -2080.4575 13629.345 -13629.345
|
||||
2060 1786.939 -2079.1974 -2079.1974 13775.147 -13775.147
|
||||
2070 1840.8911 -2083.2839 -2083.2839 13067.981 -13067.981
|
||||
2080 1820.7692 -2082.5412 -2082.5412 11627.112 -11627.112
|
||||
2090 1768.3414 -2079.6773 -2079.6773 11394.217 -11394.217
|
||||
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
|
||||
Loop time of 0.408726 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
|
||||
2118 1809.2469 -2213.267 -2213.267 9042.6736 -9042.6736
|
||||
Loop time of 0.074374 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
|
||||
2110 1778.8009 -2081.5436 -2081.5436 12115.814 -12115.814
|
||||
2120 1753.2121 -2080.4046 -2080.4046 11687.8 -11687.8
|
||||
2130 1816.5924 -2085.1105 -2085.1105 12184.268 -12184.268
|
||||
2140 1803.7233 -2084.8061 -2084.8061 12645.687 -12645.687
|
||||
2150 1739.7511 -2081.1103 -2081.1103 12897.726 -12897.726
|
||||
2160 1799.2515 -2085.5158 -2085.5158 12342.394 -12342.394
|
||||
2170 1809.5854 -2086.6867 -2086.6867 12079.69 -12079.69
|
||||
2180 1732.9309 -2082.1018 -2082.1018 12739.154 -12739.154
|
||||
2190 1784.3142 -2085.9061 -2085.9061 12725.543 -12725.543
|
||||
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
|
||||
Loop time of 0.405298 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
|
||||
2216 1851.3105 -2213.2546 -2213.2546 9356.824 -9356.824
|
||||
Loop time of 0.0659709 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
|
||||
2210 1728.4848 -2086.4483 -2086.4483 12763.127 -12763.127
|
||||
2220 1869.2268 -2091.4617 -2091.4617 12345.509 -12345.509
|
||||
2230 1748.5328 -2088.5167 -2088.5167 12331.154 -12331.154
|
||||
2240 1828.4798 -2090.877 -2090.877 11944.504 -11944.504
|
||||
2250 1671.249 -2082.8299 -2082.8299 11981.936 -11981.936
|
||||
2260 1803.8541 -2083.5098 -2083.5098 11825.621 -11825.621
|
||||
2270 1783.8565 -2082.87 -2082.87 12321.579 -12321.579
|
||||
2280 1802.6142 -2083.478 -2083.478 12892.956 -12892.956
|
||||
2290 1873.6274 -2088.8319 -2088.8319 12640.162 -12640.162
|
||||
2300 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08
|
||||
Loop time of 0.405637 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08
|
||||
2210 1737.1223 -2085.6717 -2085.6717 12674.818 -12674.818
|
||||
2220 1780.721 -2088.9818 -2088.9818 12059.005 -12059.005
|
||||
2230 1683.4804 -2082.9481 -2082.9481 11521.791 -11521.791
|
||||
2240 1683.4871 -2083.2141 -2083.2141 11645.317 -11645.317
|
||||
2250 1766.0609 -2088.8134 -2088.8134 11873.583 -11873.583
|
||||
2260 1760.5802 -2088.5494 -2088.5494 12045.37 -12045.37
|
||||
2270 1750.6376 -2087.9506 -2087.9506 12278.48 -12278.48
|
||||
2280 1764.7771 -2088.883 -2088.883 12338.109 -12338.109
|
||||
2290 1775.2688 -2089.5286 -2089.5286 12711.119 -12711.119
|
||||
2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524
|
||||
Loop time of 0.407328 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524
|
||||
2318 1744.4431 -2213.2926 -2213.2926 8591.6382 -8591.6382
|
||||
Loop time of 0.0821919 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1744.4431 -2088.3257 -2088.3257 12585.86 -12585.86
|
||||
2310 1671.1466 -2083.2878 -2083.2878 13129.826 -13129.826
|
||||
2320 1823.166 -2092.9509 -2092.9509 12802.838 -12802.838
|
||||
2330 1864.4223 -2095.2301 -2095.2301 13029.361 -13029.361
|
||||
2340 1735.1868 -2086.2632 -2086.2632 12646.158 -12646.158
|
||||
2350 1761.5574 -2087.4854 -2087.4854 11133.801 -11133.801
|
||||
2360 1635.2722 -2078.4643 -2078.4643 11199.557 -11199.557
|
||||
2370 1602.7307 -2075.3996 -2075.3996 11325.477 -11325.477
|
||||
2380 1792.2259 -2086.6129 -2086.6129 11066.178 -11066.178
|
||||
2390 1779.6059 -2084.255 -2084.255 12155.297 -12155.297
|
||||
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
|
||||
Loop time of 0.403617 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
|
||||
2416 1807.024 -2213.2643 -2213.2643 9025.9846 -9025.9846
|
||||
Loop time of 0.0602131 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
|
||||
2410 1789.2623 -2081.0159 -2081.0159 13216.137 -13216.137
|
||||
2420 1868.1832 -2084.1484 -2084.1484 13674.14 -13674.14
|
||||
2430 1815.8238 -2084.0504 -2084.0504 13193.686 -13193.686
|
||||
2440 1761.6489 -2080.5612 -2080.5612 12620.462 -12620.462
|
||||
2450 1942.764 -2089.1534 -2089.1534 12560.444 -12560.444
|
||||
2460 1761.4968 -2085.9894 -2085.9894 12044.253 -12044.253
|
||||
2470 1832.5793 -2087.6087 -2087.6087 13042.599 -13042.599
|
||||
2480 1719.2467 -2081.8214 -2081.8214 12359.123 -12359.123
|
||||
2490 1854.8455 -2084.9927 -2084.9927 13001.039 -13001.039
|
||||
2500 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565
|
||||
Loop time of 0.398675 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565
|
||||
2410 1847.5489 -2087.3573 -2087.3573 13279.43 -13279.43
|
||||
2420 1857.0687 -2087.6534 -2087.6534 13007.397 -13007.397
|
||||
2430 1829.3543 -2085.5876 -2085.5876 13129.892 -13129.892
|
||||
2440 1857.1726 -2087.2604 -2087.2604 13005.421 -13005.421
|
||||
2450 1732.2638 -2078.9022 -2078.9022 12655.025 -12655.025
|
||||
2460 1672.8241 -2074.8001 -2074.8001 12792.342 -12792.342
|
||||
2470 1813.545 -2083.7757 -2083.7757 12397.761 -12397.761
|
||||
2480 1843.7288 -2085.4348 -2085.4348 12918.842 -12918.842
|
||||
2490 1753.2569 -2079.1765 -2079.1765 13719.969 -13719.969
|
||||
2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817
|
||||
Loop time of 0.402278 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817
|
||||
2517 1814.6389 -2213.2724 -2213.2724 9077.1094 -9077.1094
|
||||
Loop time of 0.074755 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1814.6389 -2085.5282 -2085.5282 13473.748 -13473.748
|
||||
2510 1830.6878 -2086.254 -2086.254 13514.766 -13514.766
|
||||
2520 1820.4168 -2085.2604 -2085.2604 13774.977 -13774.977
|
||||
2530 1819.7357 -2084.9269 -2084.9269 13791.306 -13791.306
|
||||
2540 1822.2331 -2084.8254 -2084.8254 13511.1 -13511.1
|
||||
2550 1737.9592 -2078.9962 -2078.9962 13035.17 -13035.17
|
||||
2560 1747.9559 -2079.3214 -2079.3214 12366.667 -12366.667
|
||||
2570 1814.8736 -2083.3028 -2083.3028 12567.454 -12567.454
|
||||
2580 1812.6737 -2082.6848 -2082.6848 13509.323 -13509.323
|
||||
2590 1824.1355 -2082.9605 -2082.9605 13579.715 -13579.715
|
||||
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
|
||||
Loop time of 0.407595 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
|
||||
2617 1808.8179 -2213.2777 -2213.2777 9035.0068 -9035.0068
|
||||
Loop time of 0.07546 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
|
||||
2610 1778.9399 -2080.2036 -2080.2036 13525.725 -13525.725
|
||||
2620 1769.8298 -2077.5881 -2077.5881 12710.991 -12710.991
|
||||
2630 1909.9948 -2084.1402 -2084.1402 13185.774 -13185.774
|
||||
2640 1812.6099 -2084.2544 -2084.2544 12323.026 -12323.026
|
||||
2650 1847.6152 -2086.6168 -2086.6168 12401.635 -12401.635
|
||||
2660 1774.4533 -2084.097 -2084.097 12007.426 -12007.426
|
||||
2670 1880.7444 -2088.4628 -2088.4628 12742.628 -12742.628
|
||||
2680 1789.6064 -2086.7865 -2086.7865 12405.705 -12405.705
|
||||
2690 1805.4657 -2086.0746 -2086.0746 13046.691 -13046.691
|
||||
2700 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296
|
||||
Loop time of 0.402788 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296
|
||||
2610 1769.8826 -2081.7109 -2081.7109 13346.338 -13346.338
|
||||
2620 1917.8144 -2090.1178 -2090.1178 13745.69 -13745.69
|
||||
2630 1800.6371 -2081.1476 -2081.1476 15416.227 -15416.227
|
||||
2640 1826.9321 -2081.8258 -2081.8258 14684.23 -14684.23
|
||||
2650 1835.7532 -2081.4253 -2081.4253 13979.269 -13979.269
|
||||
2660 1816.4976 -2079.3394 -2079.3394 14076.099 -14076.099
|
||||
2670 1854.8835 -2081.1776 -2081.1776 15215.906 -15215.906
|
||||
2680 1930.4826 -2085.6342 -2085.6342 15410.549 -15410.549
|
||||
2690 1807.3276 -2077.1822 -2077.1822 15495.416 -15495.416
|
||||
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
|
||||
Loop time of 0.405005 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
|
||||
2717 1765.2476 -2213.3086 -2213.3086 8736.1326 -8736.1326
|
||||
Loop time of 0.072823 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
|
||||
2710 1932.7218 -2084.997 -2084.997 13902.489 -13902.489
|
||||
2720 1822.4199 -2077.6323 -2077.6323 14483.587 -14483.587
|
||||
2730 1800.5942 -2076.1722 -2076.1722 14278.621 -14278.621
|
||||
2740 1918.5585 -2083.9722 -2083.9722 13671.108 -13671.108
|
||||
2750 1810.9326 -2076.9785 -2076.9785 14527.675 -14527.675
|
||||
2760 1827.8625 -2078.2331 -2078.2331 14562.523 -14562.523
|
||||
2770 1936.0711 -2085.565 -2085.565 14897.342 -14897.342
|
||||
2780 1875.7442 -2081.9066 -2081.9066 15317.97 -15317.97
|
||||
2790 1807.583 -2077.789 -2077.789 15199.853 -15199.853
|
||||
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
|
||||
Loop time of 0.403916 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
|
||||
2816 1918.0402 -2213.2806 -2213.2806 9786.7754 -9786.7754
|
||||
Loop time of 0.066474 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
|
||||
2810 1884.6142 -2083.8092 -2083.8092 13921.428 -13921.428
|
||||
2820 1715.3054 -2073.1756 -2073.1756 14773.37 -14773.37
|
||||
2830 1798.7229 -2079.1189 -2079.1189 14194.791 -14194.791
|
||||
2840 1861.2736 -2083.6681 -2083.6681 13581.117 -13581.117
|
||||
2850 1788.1708 -2079.2967 -2079.2967 14366.864 -14366.864
|
||||
2860 1802.9411 -2080.6891 -2080.6891 15197.867 -15197.867
|
||||
2870 1897.2584 -2087.3478 -2087.3478 14694.389 -14694.389
|
||||
2880 1837.217 -2083.9084 -2083.9084 15138.466 -15138.466
|
||||
2890 1746.8234 -2078.4519 -2078.4519 16095.128 -16095.128
|
||||
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
|
||||
Loop time of 0.406144 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
|
||||
2918 1840.4892 -2213.2962 -2213.2962 9251.7041 -9251.7041
|
||||
Loop time of 0.0740509 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
|
||||
2910 1845.6426 -2085.9186 -2085.9186 14719.474 -14719.474
|
||||
2920 1788.0277 -2082.6226 -2082.6226 15135.698 -15135.698
|
||||
2930 1813.3681 -2084.7672 -2084.7672 15223.094 -15223.094
|
||||
2940 1854.5573 -2087.976 -2087.976 14902.44 -14902.44
|
||||
2950 1793.0896 -2084.4254 -2084.4254 15276.721 -15276.721
|
||||
2960 1801.5081 -2085.4707 -2085.4707 14369.243 -14369.243
|
||||
2970 1737.2525 -2081.6733 -2081.6733 13137.903 -13137.903
|
||||
2980 1667.5915 -2077.4002 -2077.4002 13540.818 -13540.818
|
||||
2990 1731.5672 -2081.7775 -2081.7775 14579.571 -14579.571
|
||||
3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75
|
||||
Loop time of 0.406362 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75
|
||||
3017 1848.771 -2213.2902 -2213.2902 9311.2757 -9311.2757
|
||||
Loop time of 0.0744669 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1848.771 -2080.3808 -2080.3808 14030.45 -14030.45
|
||||
Loop time of 13.0158 on 1 procs for 17 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 2.82206 (21.6817)
|
||||
Dynamics time (%) = 8.09469 (62.1911)
|
||||
Quench time (%) = 1.50604 (11.5708)
|
||||
Other time (%) = 0.271107 (2.0829)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13428 ave 13428 max 13428 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13428
|
||||
Ave neighs/atom = 26.2779
|
||||
Neighbor list builds = 95
|
||||
Dangerous builds = 0
|
||||
731
examples/prd/log.prd.1.10Sep10.linux.4
Normal file
731
examples/prd/log.prd.1.10Sep10.linux.4
Normal file
@ -0,0 +1,731 @@
|
||||
LAMMPS (10 Sep 2010)
|
||||
Processor partition = 1
|
||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||
# events occur when a neighboring atom diffuses to the vacant site
|
||||
# run this on multiple partitions as
|
||||
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
||||
|
||||
units metal
|
||||
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
variable t equal 1800.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
variable r equal 2.835
|
||||
|
||||
# minimization parameters
|
||||
|
||||
variable etol equal 1.0e-5
|
||||
variable ftol equal 1.0e-5
|
||||
variable maxiter equal 100
|
||||
variable maxeval equal 100
|
||||
variable dmax equal 1.0e-1
|
||||
|
||||
# diamond unit cell
|
||||
|
||||
variable a equal 5.431
|
||||
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
|
||||
region myreg block 0 4 0 4 0 4
|
||||
create_box 1 myreg
|
||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 region myreg
|
||||
Created 512 atoms
|
||||
|
||||
mass 1 28.06
|
||||
|
||||
group Si type 1
|
||||
512 atoms in group Si
|
||||
|
||||
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
||||
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
||||
|
||||
# make a vacancy
|
||||
|
||||
group del id 300
|
||||
1 atoms in group del
|
||||
delete_atoms group del
|
||||
Deleted 1 atoms, new total = 511
|
||||
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
|
||||
thermo 10
|
||||
|
||||
fix 1 all nvt temp $t $t 0.1
|
||||
fix 1 all nvt temp 1800 $t 0.1
|
||||
fix 1 all nvt temp 1800 1800 0.1
|
||||
|
||||
timestep 1.0e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 10 check yes
|
||||
|
||||
# equilibrate
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.70934 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
||||
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
||||
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
||||
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
||||
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
||||
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
||||
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
||||
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
||||
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
||||
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
||||
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
||||
110 846.80459 -2134.8152 0 -2078.9916 11904.208
|
||||
120 1130.5577 -2151.6282 0 -2077.0988 9631.0553
|
||||
130 1011.5223 -2141.5579 0 -2074.8757 9674.727
|
||||
140 828.13015 -2127.6781 0 -2073.0856 10663.754
|
||||
150 1213.6842 -2151.0205 0 -2071.0112 9358.162
|
||||
160 1118.1701 -2142.223 0 -2068.5102 9705.042
|
||||
170 815.94964 -2120.3781 0 -2066.5885 11111.781
|
||||
180 1149.9499 -2140.3762 0 -2064.5684 10362.874
|
||||
190 1265.3227 -2145.3133 0 -2061.8998 10208.885
|
||||
200 967.96035 -2123.4032 0 -2059.5927 11429.676
|
||||
210 1154.8198 -2133.5775 0 -2057.4487 10697.231
|
||||
220 1309.6664 -2141.0968 0 -2054.7601 10123.484
|
||||
230 1123.114 -2126.2814 0 -2052.2427 11010.813
|
||||
240 1262.1761 -2133.0492 0 -2049.8432 10358.728
|
||||
250 1387.1979 -2138.5224 0 -2047.0746 9224.1203
|
||||
260 1099.3995 -2117.0127 0 -2044.5373 9902.009
|
||||
270 1119.6867 -2116.1281 0 -2042.3154 9925.7178
|
||||
280 1412.0178 -2132.6875 0 -2039.6036 8270.5884
|
||||
290 1321.0773 -2123.8202 0 -2036.7313 8809.0223
|
||||
300 1216.0708 -2114.3828 0 -2034.2162 9035.0512
|
||||
310 1359.9122 -2121.2409 0 -2031.5918 7895.5635
|
||||
320 1322.8642 -2116.0313 0 -2028.8245 8661.9299
|
||||
330 1272.4262 -2110.1033 0 -2026.2215 10341.489
|
||||
340 1451.8803 -2119.1983 0 -2023.4865 10343.627
|
||||
350 1488.8525 -2118.6967 0 -2020.5476 10786.017
|
||||
360 1330.5957 -2105.5746 0 -2017.8582 11501.105
|
||||
370 1452.1996 -2110.9637 0 -2015.2308 11534.951
|
||||
380 1598.8893 -2117.7127 0 -2012.3096 12209.282
|
||||
390 1593.9074 -2114.5133 0 -2009.4386 13050.071
|
||||
400 1580.9099 -2110.9274 0 -2006.7096 12007.149
|
||||
410 1499.3026 -2102.9454 0 -2004.1074 10088.553
|
||||
420 1368.9435 -2091.8877 0 -2001.6433 8465.3083
|
||||
430 1297.2041 -2084.7532 0 -1999.2381 7269.5758
|
||||
440 1450.1063 -2092.2353 0 -1996.6405 7033.8027
|
||||
450 1534.8081 -2094.9394 0 -1993.7608 9081.5997
|
||||
460 1556.639 -2093.5424 0 -1990.9246 12400.015
|
||||
470 1803.1464 -2106.8774 0 -1988.0092 14192.515
|
||||
480 1865.4976 -2108.05 0 -1985.0714 16740.251
|
||||
490 1809.642 -2101.8102 0 -1982.5137 17670.617
|
||||
500 1875.0318 -2103.7815 0 -1980.1744 15726.048
|
||||
510 1835.5401 -2099.0223 0 -1978.0186 13590.87
|
||||
520 1592.2743 -2081.0889 0 -1976.1219 12889.185
|
||||
530 1621.098 -2081.1646 0 -1974.2975 12097.358
|
||||
540 1787.4042 -2090.0335 0 -1972.203 11006.55
|
||||
550 1629.769 -2077.5584 0 -1970.1196 11828.612
|
||||
560 1633.9967 -2075.8478 0 -1968.1303 13013.747
|
||||
570 1867.8884 -2089.0683 0 -1965.9321 12589.17
|
||||
580 1897.3799 -2088.7925 0 -1963.7122 12142.767
|
||||
590 1675.1213 -2072.2289 0 -1961.8004 12668.905
|
||||
600 1852.5707 -2082.1073 0 -1959.9809 11872.082
|
||||
610 1895.1634 -2083.0113 0 -1958.0771 12732.408
|
||||
620 1759.7637 -2072.4168 0 -1956.4085 14720.014
|
||||
630 1867.9005 -2077.9673 0 -1954.8303 15446.507
|
||||
640 1882.4501 -2077.3643 0 -1953.2682 16189.673
|
||||
650 1830.0215 -2072.5142 0 -1951.8743 15952.621
|
||||
660 1989.6605 -2081.7336 0 -1950.5699 14441.731
|
||||
670 2019.3348 -2082.5674 0 -1949.4475 13093.568
|
||||
680 1806.7881 -2067.7448 0 -1948.6365 13695.415
|
||||
690 1860.9944 -2070.6335 0 -1947.9518 13711.769
|
||||
700 2035.4273 -2081.5085 0 -1947.3277 13969.607
|
||||
710 1924.1115 -2073.7877 0 -1946.9451 14669.272
|
||||
720 1925.0897 -2073.7075 0 -1946.8005 14665.913
|
||||
730 1979.7127 -2077.3504 0 -1946.8425 14625.754
|
||||
740 1932.6041 -2074.5197 0 -1947.1173 15051.1
|
||||
750 1873.6645 -2071.0745 0 -1947.5575 14804.579
|
||||
760 1916.3833 -2074.4703 0 -1948.1372 13868.322
|
||||
770 1893.2199 -2073.6709 0 -1948.8647 14320.209
|
||||
780 1868.0258 -2072.8444 0 -1949.6991 13913.255
|
||||
790 1903.3142 -2076.1305 0 -1950.6589 13542.781
|
||||
800 1852.3079 -2073.8193 0 -1951.7102 13663.021
|
||||
810 1874.015 -2076.3795 0 -1952.8394 12583.329
|
||||
820 1897.7242 -2079.181 0 -1954.0779 12629.436
|
||||
830 1810.9511 -2074.7734 0 -1955.3907 13791.194
|
||||
840 1751.9411 -2072.1105 0 -1956.6178 14705.479
|
||||
850 1904.2872 -2083.4009 0 -1957.8652 14745.454
|
||||
860 1916.5803 -2085.6068 0 -1959.2607 14829.039
|
||||
870 1838.661 -2081.9371 0 -1960.7276 14932.396
|
||||
880 1847.5879 -2084.017 0 -1962.219 14581.23
|
||||
890 1850.4293 -2085.7191 0 -1963.7338 13109.312
|
||||
900 1822.6233 -2085.4213 0 -1965.2691 13769.397
|
||||
910 1786.0307 -2084.4806 0 -1966.7407 13450.462
|
||||
920 1823.0469 -2088.3777 0 -1968.1976 12242.2
|
||||
930 1731.0515 -2083.7104 0 -1969.5949 11686.755
|
||||
940 1635.923 -2078.6209 0 -1970.7765 11861.596
|
||||
950 1731.8445 -2085.9611 0 -1971.7933 11269.332
|
||||
960 1735.3582 -2087.1207 0 -1972.7212 11587.883
|
||||
970 1672.4435 -2083.7706 0 -1973.5187 12217.898
|
||||
980 1703.4917 -2086.4744 0 -1974.1757 12431.952
|
||||
990 1733.7211 -2089.007 0 -1974.7155 12829.553
|
||||
1000 1764.9513 -2091.5262 0 -1975.1759 13614.2
|
||||
Loop time of 3.8726 on 1 procs for 1000 steps with 511 atoms
|
||||
|
||||
Pair time (%) = 3.78509 (97.7403)
|
||||
Neigh time (%) = 0.0425732 (1.09934)
|
||||
Comm time (%) = 0.0137811 (0.355861)
|
||||
Outpt time (%) = 0.00131321 (0.0339103)
|
||||
Other time (%) = 0.0298429 (0.770615)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13440 ave 13440 max 13440 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13440
|
||||
Ave neighs/atom = 26.3014
|
||||
Neighbor list builds = 44
|
||||
Dangerous builds = 0
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
compute coord all coord/atom $r
|
||||
compute coord all coord/atom 2.835
|
||||
dump events all custom 1 dump.prd id type x y z
|
||||
dump_modify events thresh c_coord != 4
|
||||
|
||||
compute patom all pe/atom
|
||||
compute pe all reduce sum c_patom
|
||||
compute satom all stress/atom
|
||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||
|
||||
thermo_style custom step temp pe c_pe press v_press
|
||||
|
||||
compute 1 all event/displace 0.5
|
||||
|
||||
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
|
||||
Memory usage per processor = 3.42595 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748
|
||||
1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723
|
||||
Loop time of 0.0826561 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1768.0231 -2089.8576 -2089.8576 14069.687 -14069.687
|
||||
1020 1840.9705 -2093.0158 -2093.0158 13640.395 -13640.395
|
||||
1030 1755.752 -2090.5439 -2090.5439 13280.689 -13280.689
|
||||
1040 1826.8029 -2092.7589 -2092.7589 13181.779 -13181.779
|
||||
1050 1776.3468 -2091.6533 -2091.6533 13954.866 -13954.866
|
||||
1060 1773.3034 -2090.3356 -2090.3356 13916.088 -13916.088
|
||||
1070 1795.8634 -2090.4918 -2090.4918 13926.917 -13926.917
|
||||
1080 1795.808 -2090.644 -2090.644 14030.734 -14030.734
|
||||
1090 1805.9489 -2091.4575 -2091.4575 14139.145 -14139.145
|
||||
1100 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217
|
||||
Loop time of 0.398833 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217
|
||||
1010 1712.3527 -2086.4783 -2086.4783 13676.101 -13676.101
|
||||
1020 1773.2651 -2090.7926 -2090.7926 11769.858 -11769.858
|
||||
1030 1745.811 -2089.2242 -2089.2242 11082.566 -11082.566
|
||||
1040 1685.4357 -2085.405 -2085.405 11445.939 -11445.939
|
||||
1050 1707.5011 -2086.8974 -2086.8974 11100.371 -11100.371
|
||||
1060 1724.8482 -2087.9616 -2087.9616 11269.4 -11269.4
|
||||
1070 1692.6868 -2085.6478 -2085.6478 12051.435 -12051.435
|
||||
1080 1719.7035 -2087.1262 -2087.1262 11754.86 -11754.86
|
||||
1090 1717.3779 -2086.5464 -2086.5464 10848.031 -10848.031
|
||||
1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497
|
||||
Loop time of 0.404817 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497
|
||||
1118 1695.2395 -2213.2819 -2213.2819 8253.375 -8253.375
|
||||
Loop time of 0.0784061 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1695.2395 -2085.5621 -2085.5621 12052.794 -12052.794
|
||||
1110 1759.7112 -2089.1757 -2089.1757 11420.522 -11420.522
|
||||
1120 1719.3433 -2085.7874 -2085.7874 12104.819 -12104.819
|
||||
1130 1656.7898 -2080.863 -2080.863 11757.729 -11757.729
|
||||
1140 1747.6443 -2085.9116 -2085.9116 11751.355 -11751.355
|
||||
1150 1726.5994 -2083.4603 -2083.4603 11696.227 -11696.227
|
||||
1160 1722.7632 -2082.097 -2082.097 11467.602 -11467.602
|
||||
1170 1859.5796 -2089.9139 -2089.9139 11963.175 -11963.175
|
||||
1180 1821.2672 -2086.1996 -2086.1996 13940.393 -13940.393
|
||||
1190 1724.5395 -2078.7249 -2078.7249 15197.593 -15197.593
|
||||
1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
|
||||
Loop time of 0.404942 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
|
||||
1216 1876.9955 -2213.3001 -2213.3001 9506.9447 -9506.9447
|
||||
Loop time of 0.069859 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
|
||||
1210 1748.5027 -2086.5985 -2086.5985 13477.545 -13477.545
|
||||
1220 1873.206 -2090.297 -2090.297 13690.876 -13690.876
|
||||
1230 1799.2263 -2089.1831 -2089.1831 12948.344 -12948.344
|
||||
1240 1755.6743 -2085.2322 -2085.2322 12896.7 -12896.7
|
||||
1250 1799.916 -2084.1788 -2084.1788 12267.266 -12267.266
|
||||
1260 1853.4935 -2086.658 -2086.658 13132.756 -13132.756
|
||||
1270 1707.9154 -2079.6013 -2079.6013 12541.979 -12541.979
|
||||
1280 1865.0991 -2082.8694 -2082.8694 12628.918 -12628.918
|
||||
1290 1792.7221 -2081.4252 -2081.4252 11681.254 -11681.254
|
||||
1300 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515
|
||||
Loop time of 0.401082 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515
|
||||
1210 1880.2753 -2084.7794 -2084.7794 12098.962 -12098.962
|
||||
1220 1818.22 -2079.765 -2079.765 11730.115 -11730.115
|
||||
1230 1776.9489 -2076.1976 -2076.1976 12691.405 -12691.405
|
||||
1240 1917.7053 -2084.6275 -2084.6275 12965.205 -12965.205
|
||||
1250 1902.4756 -2082.8622 -2082.8622 12981.253 -12981.253
|
||||
1260 1773.9381 -2073.7791 -2073.7791 13163.414 -13163.414
|
||||
1270 1831.2137 -2076.9757 -2076.9757 12749.983 -12749.983
|
||||
1280 1909.2985 -2081.5636 -2081.5636 12187.88 -12187.88
|
||||
1290 1783.9267 -2072.8303 -2072.8303 12773.94 -12773.94
|
||||
1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505
|
||||
Loop time of 0.406408 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505
|
||||
1316 1796.286 -2213.2427 -2213.2427 8948.5426 -8948.5426
|
||||
Loop time of 0.0667951 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1796.286 -2087.163 -2087.163 12898.861 -12898.861
|
||||
1310 1822.9931 -2088.4635 -2088.4635 13268.024 -13268.024
|
||||
1320 1786.9809 -2085.6534 -2085.6534 11674.271 -11674.271
|
||||
1330 1790.1957 -2085.4338 -2085.4338 11382.56 -11382.56
|
||||
1340 1726.7764 -2080.7832 -2080.7832 11763.011 -11763.011
|
||||
1350 1765.8778 -2082.8376 -2082.8376 11233.94 -11233.94
|
||||
1360 1774.2034 -2082.7941 -2082.7941 10282.68 -10282.68
|
||||
1370 1666.6126 -2075.0672 -2075.0672 10548.535 -10548.535
|
||||
1380 1680.5297 -2075.2375 -2075.2375 11659.582 -11659.582
|
||||
1390 1793.4394 -2081.7681 -2081.7681 12448.884 -12448.884
|
||||
1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381
|
||||
Loop time of 0.405197 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381
|
||||
1420 1905.2561 -2213.3144 -2213.3144 9698.8994 -9698.8994
|
||||
Loop time of 0.0954158 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381
|
||||
1410 1774.4051 -2079.5711 -2079.5711 13488.205 -13488.205
|
||||
1420 1829.4154 -2080.5978 -2080.5978 13751.25 -13751.25
|
||||
1430 1851.2033 -2083.0872 -2083.0872 12498.845 -12498.845
|
||||
1440 1755.8872 -2079.3406 -2079.3406 12452.402 -12452.402
|
||||
1450 1804.3802 -2078.759 -2078.759 13993.109 -13993.109
|
||||
1460 1884.3691 -2083.448 -2083.448 13170.851 -13170.851
|
||||
1470 1839.897 -2085.2586 -2085.2586 13423.334 -13423.334
|
||||
1480 1851.4486 -2087.8651 -2087.8651 13518.48 -13518.48
|
||||
1490 1815.1706 -2088.1191 -2088.1191 13198.588 -13198.588
|
||||
1500 1796.5751 -2087.1636 -2087.1636 13390.796 -13390.796
|
||||
Loop time of 0.404774 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1796.5751 -2087.1636 -2087.1636 13390.796 -13390.796
|
||||
1410 1844.0954 -2089.5757 -2089.5757 12213.93 -12213.93
|
||||
1420 1722.6248 -2080.8706 -2080.8706 11975.191 -11975.191
|
||||
1430 1711.5694 -2079.4182 -2079.4182 12007.431 -12007.431
|
||||
1440 1807.4864 -2084.8985 -2084.8985 11651.207 -11651.207
|
||||
1450 1841.0046 -2086.2416 -2086.2416 11994.885 -11994.885
|
||||
1460 1703.9208 -2076.3752 -2076.3752 12914.67 -12914.67
|
||||
1470 1751.6279 -2078.6616 -2078.6616 12681.322 -12681.322
|
||||
1480 1923.0387 -2088.9994 -2088.9994 12267.054 -12267.054
|
||||
1490 1910.9354 -2087.3393 -2087.3393 12875.768 -12875.768
|
||||
1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56
|
||||
Loop time of 0.408207 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56
|
||||
1520 1814.3345 -2213.2885 -2213.2885 9068.2013 -9068.2013
|
||||
Loop time of 0.0946791 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56
|
||||
1510 1861.5673 -2082.7836 -2082.7836 13474.394 -13474.394
|
||||
1520 1809.7911 -2078.8033 -2078.8033 12818.516 -12818.516
|
||||
1530 1755.2845 -2074.6788 -2074.6788 12301.065 -12301.065
|
||||
1540 1845.1966 -2080.0437 -2080.0437 12087.827 -12087.827
|
||||
1550 1860.4567 -2080.5052 -2080.5052 11942.542 -11942.542
|
||||
1560 1801.4846 -2076.1483 -2076.1483 12428.07 -12428.07
|
||||
1570 1816.1026 -2076.6626 -2076.6626 13366.05 -13366.05
|
||||
1580 1889.0795 -2081.0577 -2081.0577 13579.026 -13579.026
|
||||
1590 1816.7327 -2075.9316 -2075.9316 12993.355 -12993.355
|
||||
1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519
|
||||
Loop time of 0.411647 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519
|
||||
1620 1881.7661 -2213.3208 -2213.3208 9538.9205 -9538.9205
|
||||
Loop time of 0.0900459 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519
|
||||
1610 1835.3737 -2076.6779 -2076.6779 12898.536 -12898.536
|
||||
1620 1828.8122 -2076.0976 -2076.0976 12367.521 -12367.521
|
||||
1630 1909.4557 -2081.3267 -2081.3267 12174.734 -12174.734
|
||||
1640 1860.7602 -2078.1358 -2078.1358 12273.383 -12273.383
|
||||
1650 1846.435 -2077.312 -2077.312 12169.973 -12169.973
|
||||
1660 1893.7748 -2080.6316 -2080.6316 13083.049 -13083.049
|
||||
1670 1910.9077 -2082.0981 -2082.0981 13382.159 -13382.159
|
||||
1680 1825.8649 -2076.9434 -2076.9434 14129.966 -14129.966
|
||||
1690 1824.78 -2077.3787 -2077.3787 13962.169 -13962.169
|
||||
1700 1847.4368 -2079.4239 -2079.4239 13743.769 -13743.769
|
||||
Loop time of 0.411496 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1847.4368 -2079.4239 -2079.4239 13743.769 -13743.769
|
||||
1719 1847.4368 -2213.3063 -2213.3063 9303.0343 -9303.0343
|
||||
Loop time of 0.0843339 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1847.4368 -2087.6647 -2087.6647 12760.942 -12760.942
|
||||
1710 1734.6814 -2080.7937 -2080.7937 12962.211 -12962.211
|
||||
1720 1710.2016 -2079.6676 -2079.6676 12111.814 -12111.814
|
||||
1730 1767.796 -2083.8521 -2083.8521 11760.429 -11760.429
|
||||
1740 1830.6146 -2088.3603 -2088.3603 12100.287 -12100.287
|
||||
1750 1818.6121 -2087.9665 -2087.9665 12487.462 -12487.462
|
||||
1760 1800.3385 -2087.1855 -2087.1855 12277.436 -12277.436
|
||||
1770 1794.2396 -2087.2142 -2087.2142 11879.932 -11879.932
|
||||
1780 1758.3735 -2085.267 -2085.267 11711.265 -11711.265
|
||||
1790 1690.8403 -2081.1557 -2081.1557 11307.898 -11307.898
|
||||
1800 1705.9352 -2082.3754 -2082.3754 11796.945 -11796.945
|
||||
Loop time of 0.402617 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1705.9352 -2082.3754 -2082.3754 11796.945 -11796.945
|
||||
1817 1705.9352 -2213.2953 -2213.2953 8328.1057 -8328.1057
|
||||
Loop time of 0.073926 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1705.9352 -2086.3241 -2086.3241 13691.613 -13691.613
|
||||
1810 1838.3444 -2095.2285 -2095.2285 13740.51 -13740.51
|
||||
1820 1659.2342 -2083.5493 -2083.5493 13816.697 -13816.697
|
||||
1830 1764.203 -2090.5078 -2090.5078 11818.545 -11818.545
|
||||
1840 1824.5859 -2094.4771 -2094.4771 11689.913 -11689.913
|
||||
1850 1554.2092 -2076.5765 -2076.5765 13114.216 -13114.216
|
||||
1860 1621.3196 -2080.7337 -2080.7337 12821.904 -12821.904
|
||||
1870 1819.436 -2093.2901 -2093.2901 11422.922 -11422.922
|
||||
1880 1647.8199 -2081.3802 -2081.3802 12649.571 -12649.571
|
||||
1890 1708.729 -2084.7107 -2084.7107 13622.22 -13622.22
|
||||
1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182
|
||||
Loop time of 0.405959 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182
|
||||
1918 2016.2792 -2213.3036 -2213.3036 10463.653 -10463.653
|
||||
Loop time of 0.081908 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182
|
||||
1910 1774.0282 -2082.7355 -2082.7355 13427.246 -13427.246
|
||||
1920 1907.071 -2089.0563 -2089.0563 13241.652 -13241.652
|
||||
1930 1807.249 -2088.8683 -2088.8683 12954.733 -12954.733
|
||||
1940 1759.8304 -2085.5703 -2085.5703 12719.331 -12719.331
|
||||
1950 1879.4877 -2090.1659 -2090.1659 13108.619 -13108.619
|
||||
1960 1732.6399 -2085.1217 -2085.1217 12090.042 -12090.042
|
||||
1970 1805.7391 -2084.8602 -2084.8602 13047.636 -13047.636
|
||||
1980 1762.2623 -2081.7323 -2081.7323 12136.361 -12136.361
|
||||
1990 1888.198 -2086.8875 -2086.8875 13081.416 -13081.416
|
||||
2000 1716.0072 -2080.7323 -2080.7323 12593.867 -12593.867
|
||||
Loop time of 0.404363 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1716.0072 -2080.7323 -2080.7323 12593.867 -12593.867
|
||||
1910 1758.3173 -2082.8511 -2082.8511 12427.317 -12427.317
|
||||
1920 1805.2325 -2085.1868 -2085.1868 12757.457 -12757.457
|
||||
1930 1792.9618 -2083.619 -2083.619 13503.347 -13503.347
|
||||
1940 1801.1953 -2083.4074 -2083.4074 14112.753 -14112.753
|
||||
1950 1836.0788 -2084.96 -2084.96 14151.387 -14151.387
|
||||
1960 1856.2673 -2085.5891 -2085.5891 14431.077 -14431.077
|
||||
1970 1838.7353 -2083.8002 -2083.8002 14410.454 -14410.454
|
||||
1980 1858.3026 -2084.5287 -2084.5287 13894.657 -13894.657
|
||||
1990 1869.6109 -2084.7899 -2084.7899 13517.649 -13517.649
|
||||
2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214
|
||||
Loop time of 0.407885 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214
|
||||
2018 1762.9686 -2213.2744 -2213.2744 8719.7774 -8719.7774
|
||||
Loop time of 0.0792379 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214
|
||||
2010 1796.1726 -2079.1236 -2079.1236 12969.272 -12969.272
|
||||
2020 1800.824 -2078.9819 -2078.9819 12656.681 -12656.681
|
||||
2030 1811.9419 -2079.2717 -2079.2717 13576.195 -13576.195
|
||||
2040 1863.0719 -2082.2086 -2082.2086 13853.312 -13853.312
|
||||
2050 1835.4719 -2080.0147 -2080.0147 13560.299 -13560.299
|
||||
2060 1799.3276 -2077.3053 -2077.3053 13140.862 -13140.862
|
||||
2070 1832.1323 -2079.1555 -2079.1555 13428.16 -13428.16
|
||||
2080 1835.2331 -2079.0662 -2079.0662 14276.717 -14276.717
|
||||
2090 1853.312 -2080.0085 -2080.0085 15653.942 -15653.942
|
||||
2100 1893.7057 -2082.4893 -2082.4893 16495.887 -16495.887
|
||||
Loop time of 0.409262 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1893.7057 -2082.4893 -2082.4893 16495.887 -16495.887
|
||||
2120 1893.7057 -2213.31 -2213.31 9619.9705 -9619.9705
|
||||
Loop time of 0.0854859 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1893.7057 -2082.9637 -2082.9637 12149.243 -12149.243
|
||||
2110 1847.0322 -2079.8 -2079.8 12700.583 -12700.583
|
||||
2120 1835.3859 -2079.0245 -2079.0245 13703.719 -13703.719
|
||||
2130 1844.4758 -2079.6664 -2079.6664 13897.973 -13897.973
|
||||
2140 1842.7138 -2079.6526 -2079.6526 13308.603 -13308.603
|
||||
2150 1850.2994 -2080.32 -2080.32 11761.856 -11761.856
|
||||
2160 1860.4543 -2081.2432 -2081.2432 10575.83 -10575.83
|
||||
2170 1801.9382 -2077.7054 -2077.7054 11552.34 -11552.34
|
||||
2180 1778.4832 -2076.5031 -2076.5031 12291.924 -12291.924
|
||||
2190 1795.7049 -2077.9669 -2077.9669 12905.545 -12905.545
|
||||
2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123
|
||||
Loop time of 0.409066 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123
|
||||
2218 1866.2313 -2213.2747 -2213.2747 9436.2647 -9436.2647
|
||||
Loop time of 0.0764279 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123
|
||||
2210 1729.0096 -2086.7073 -2086.7073 12711.066 -12711.066
|
||||
2220 1783.5771 -2085.9921 -2085.9921 12412.287 -12412.287
|
||||
2230 1773.7489 -2084.6394 -2084.6394 11920.082 -11920.082
|
||||
2240 1806.9924 -2085.4997 -2085.4997 11931.524 -11931.524
|
||||
2250 1778.4199 -2084.4813 -2084.4813 11718.165 -11718.165
|
||||
2260 1741.7805 -2081.0247 -2081.0247 12896.049 -12896.049
|
||||
2270 1802.0248 -2081.5405 -2081.5405 12806.844 -12806.844
|
||||
2280 1761.0213 -2079.345 -2079.345 12392.424 -12392.424
|
||||
2290 1874.7024 -2084.6806 -2084.6806 12967.892 -12967.892
|
||||
2300 1773.016 -2083.3451 -2083.3451 12557.602 -12557.602
|
||||
Loop time of 0.40381 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1773.016 -2083.3451 -2083.3451 12557.602 -12557.602
|
||||
2210 1754.3271 -2082.5393 -2082.5393 11845.323 -11845.323
|
||||
2220 1735.7856 -2081.7019 -2081.7019 11197.024 -11197.024
|
||||
2230 1745.7899 -2082.6878 -2082.6878 10290.088 -10290.088
|
||||
2240 1783.4029 -2085.46 -2085.46 10398.174 -10398.174
|
||||
2250 1746.2925 -2083.2856 -2083.2856 11606.704 -11606.704
|
||||
2260 1674.989 -2078.787 -2078.787 11477.748 -11477.748
|
||||
2270 1742.8803 -2083.3535 -2083.3535 11728.746 -11728.746
|
||||
2280 1813.742 -2088.0471 -2088.0471 11766.749 -11766.749
|
||||
2290 1761.9893 -2084.6481 -2084.6481 12135.212 -12135.212
|
||||
2300 1755.15 -2084.1763 -2084.1763 12421.621 -12421.621
|
||||
Loop time of 0.407367 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1755.15 -2084.1763 -2084.1763 12421.621 -12421.621
|
||||
2319 1755.15 -2213.3127 -2213.3127 8669.1055 -8669.1055
|
||||
Loop time of 0.0857038 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1755.15 -2088.3257 -2088.3257 12659.396 -12659.396
|
||||
2310 1735.1121 -2086.8898 -2086.8898 14017.441 -14017.441
|
||||
2320 1857.3817 -2094.7844 -2094.7844 12919.269 -12919.269
|
||||
2330 1764.5002 -2088.4745 -2088.4745 12758.723 -12758.723
|
||||
2340 1708.2044 -2084.5448 -2084.5448 11530.545 -11530.545
|
||||
2350 1716.2798 -2084.719 -2084.719 10611.498 -10611.498
|
||||
2360 1632.8877 -2078.6877 -2078.6877 10248.136 -10248.136
|
||||
2370 1591.7472 -2075.1919 -2075.1919 9695.8831 -9695.8831
|
||||
2380 1748.7695 -2084.4218 -2084.4218 9907.1273 -9907.1273
|
||||
2390 1827.6168 -2088.2146 -2088.2146 12557.45 -12557.45
|
||||
2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65
|
||||
Loop time of 0.40522 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65
|
||||
2417 1815.5439 -2213.2814 -2213.2814 9082.4404 -9082.4404
|
||||
Loop time of 0.0751441 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65
|
||||
2410 1915.7237 -2089.7427 -2089.7427 12770.389 -12770.389
|
||||
2420 1741.0374 -2084.6412 -2084.6412 12546.024 -12546.024
|
||||
2430 1816.3609 -2084.5695 -2084.5695 12524.307 -12524.307
|
||||
2440 1850.7859 -2086.893 -2086.893 11932.085 -11932.085
|
||||
2450 1732.0764 -2081.5387 -2081.5387 12544.68 -12544.68
|
||||
2460 1886.2676 -2086.439 -2086.439 12818.408 -12818.408
|
||||
2470 1721.8063 -2080.6343 -2080.6343 12242.28 -12242.28
|
||||
2480 1829.9216 -2081.9868 -2081.9868 12875.094 -12875.094
|
||||
2490 1798.9573 -2081.3591 -2081.3591 13283.118 -13283.118
|
||||
2500 1877.6923 -2085.9938 -2085.9938 13717.146 -13717.146
|
||||
Loop time of 0.401486 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1877.6923 -2085.9938 -2085.9938 13717.146 -13717.146
|
||||
2410 1805.3325 -2080.8416 -2080.8416 14579.288 -14579.288
|
||||
2420 1801.1726 -2080.2605 -2080.2605 14645.78 -14645.78
|
||||
2430 1865.9245 -2084.2472 -2084.2472 13799.716 -13799.716
|
||||
2440 1878.9171 -2084.9185 -2084.9185 13701.347 -13701.347
|
||||
2450 1790.8157 -2079.0088 -2079.0088 13198.167 -13198.167
|
||||
2460 1801.8082 -2079.6593 -2079.6593 12804.796 -12804.796
|
||||
2470 1797.2233 -2079.2783 -2079.2783 13932.587 -13932.587
|
||||
2480 1769.52 -2077.3565 -2077.3565 13972.364 -13972.364
|
||||
2490 1871.3543 -2083.9764 -2083.9764 13823.979 -13823.979
|
||||
2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193
|
||||
Loop time of 0.407277 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193
|
||||
2518 1895.3668 -2213.3171 -2213.3171 9633.2742 -9633.2742
|
||||
Loop time of 0.0790908 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193
|
||||
2510 1869.8104 -2083.9504 -2083.9504 14491.442 -14491.442
|
||||
2520 1803.0741 -2079.7291 -2079.7291 14019.189 -14019.189
|
||||
2530 1823.1788 -2081.2743 -2081.2743 13635.326 -13635.326
|
||||
2540 1800.2867 -2080.0035 -2080.0035 14010.572 -14010.572
|
||||
2550 1828.9783 -2082.1575 -2082.1575 13714.394 -13714.394
|
||||
2560 1881.6485 -2085.976 -2085.976 13058.642 -13058.642
|
||||
2570 1772.4537 -2079.2027 -2079.2027 14080.862 -14080.862
|
||||
2580 1805.2429 -2081.8195 -2081.8195 13640.15 -13640.15
|
||||
2590 1869.3324 -2086.5742 -2086.5742 13047.134 -13047.134
|
||||
2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706
|
||||
Loop time of 0.408489 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706
|
||||
2618 1796.867 -2213.2937 -2213.2937 8958.1498 -8958.1498
|
||||
Loop time of 0.071373 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706
|
||||
2610 1802.6643 -2083.342 -2083.342 11994.785 -11994.785
|
||||
2620 1803.9207 -2084.414 -2084.414 11635.164 -11635.164
|
||||
2630 1768.4732 -2083.216 -2083.216 11195.997 -11195.997
|
||||
2640 1817.2134 -2085.3387 -2085.3387 11833.757 -11833.757
|
||||
2650 1850.0509 -2089.7668 -2089.7668 11362.265 -11362.265
|
||||
2660 1708.7921 -2084.9337 -2084.9337 10409.943 -10409.943
|
||||
2670 1752.9645 -2083.0376 -2083.0376 10171.006 -10171.006
|
||||
2680 1733.6815 -2079.8226 -2079.8226 11759.735 -11759.735
|
||||
2690 1777.3162 -2079.4658 -2079.4658 11285.073 -11285.073
|
||||
2700 1780.1943 -2079.2519 -2079.2519 12213.79 -12213.79
|
||||
Loop time of 0.398683 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1780.1943 -2079.2519 -2079.2519 12213.79 -12213.79
|
||||
2610 1746.9585 -2078.0203 -2078.0203 13027.376 -13027.376
|
||||
2620 1857.2789 -2086.1675 -2086.1675 13264.945 -13264.945
|
||||
2630 1891.2521 -2089.2926 -2089.2926 12670.387 -12670.387
|
||||
2640 1796.637 -2083.905 -2083.905 12478.573 -12478.573
|
||||
2650 1741.2685 -2080.9505 -2080.9505 12317.517 -12317.517
|
||||
2660 1805.5574 -2085.7371 -2085.7371 12106.005 -12106.005
|
||||
2670 1771.8977 -2083.9694 -2083.9694 12962.924 -12962.924
|
||||
2680 1711.4061 -2080.288 -2080.288 14121.523 -14121.523
|
||||
2690 1858.0183 -2090.1762 -2090.1762 13291.477 -13291.477
|
||||
2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529
|
||||
Loop time of 0.40357 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529
|
||||
2718 1838.5355 -2213.2859 -2213.2859 9238.9808 -9238.9808
|
||||
Loop time of 0.0832069 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529
|
||||
2710 1774.7686 -2085.128 -2085.128 13300.887 -13300.887
|
||||
2720 1839.3884 -2089.5765 -2089.5765 13322.286 -13322.286
|
||||
2730 1848.9734 -2090.4311 -2090.4311 12381.462 -12381.462
|
||||
2740 1652.1266 -2077.6365 -2077.6365 11722.405 -11722.405
|
||||
2750 1673.4321 -2079.0859 -2079.0859 10859.387 -10859.387
|
||||
2760 1736.9228 -2083.1572 -2083.1572 10327.062 -10327.062
|
||||
2770 1735.8621 -2082.8831 -2082.8831 11471.944 -11471.944
|
||||
2780 1802.6631 -2087.0351 -2087.0351 11844.925 -11844.925
|
||||
2790 1797.5979 -2086.437 -2086.437 12050.594 -12050.594
|
||||
2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826
|
||||
Loop time of 0.403676 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826
|
||||
2817 1772.4707 -2213.2994 -2213.2994 8788.498 -8788.498
|
||||
Loop time of 0.0722508 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826
|
||||
2810 1788.0397 -2085.2771 -2085.2771 13123.426 -13123.426
|
||||
2820 1831.2464 -2087.8518 -2087.8518 12673.574 -12673.574
|
||||
2830 1743.4114 -2081.7896 -2081.7896 13066.36 -13066.36
|
||||
2840 1755.5989 -2082.2867 -2082.2867 13031.535 -13031.535
|
||||
2850 1871.213 -2089.5583 -2089.5583 13088.117 -13088.117
|
||||
2860 1820.5044 -2085.8967 -2085.8967 14054.93 -14054.93
|
||||
2870 1804.2018 -2084.5559 -2084.5559 14287.296 -14287.296
|
||||
2880 1838.5761 -2086.5677 -2086.5677 13105.322 -13105.322
|
||||
2890 1732.0926 -2079.2996 -2079.2996 12808.515 -12808.515
|
||||
2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268
|
||||
Loop time of 0.426849 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268
|
||||
2917 1687.6862 -2213.258 -2213.258 8204.3947 -8204.3947
|
||||
Loop time of 0.0782161 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268
|
||||
2910 1810.0632 -2083.67 -2083.67 10723.225 -10723.225
|
||||
2920 1748.9758 -2079.0976 -2079.0976 12060.108 -12060.108
|
||||
2930 1751.5908 -2078.6657 -2078.6657 12791.425 -12791.425
|
||||
2940 1838.7023 -2083.6783 -2083.6783 13260.13 -13260.13
|
||||
2950 1883.1789 -2085.8378 -2085.8378 13268.034 -13268.034
|
||||
2960 1821.7492 -2081.0324 -2081.0324 13707.928 -13707.928
|
||||
2970 1899.0671 -2085.3931 -2085.3931 14048.633 -14048.633
|
||||
2980 1923.3543 -2086.2737 -2086.2737 14581.955 -14581.955
|
||||
2990 1793.3815 -2077.0772 -2077.0772 14609.194 -14609.194
|
||||
3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98
|
||||
Loop time of 0.405199 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98
|
||||
3019 1853.0706 -2213.315 -2213.315 9346.3242 -9346.3242
|
||||
Loop time of 0.082895 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98
|
||||
Loop time of 13.0158 on 1 procs for 19 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 2.81303 (21.6124)
|
||||
Dynamics time (%) = 8.15515 (62.6557)
|
||||
Quench time (%) = 1.6044 (12.3266)
|
||||
Other time (%) = 0.272033 (2.09002)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13428 ave 13428 max 13428 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13428
|
||||
Ave neighs/atom = 26.2779
|
||||
Neighbor list builds = 97
|
||||
Dangerous builds = 0
|
||||
13
examples/prd/log.prd.10Sep10.linux.4
Normal file
13
examples/prd/log.prd.10Sep10.linux.4
Normal file
@ -0,0 +1,13 @@
|
||||
LAMMPS (10 Sep 2010)
|
||||
Running on 4 partitions of processors
|
||||
Step CPU Clock Event Correlated Coincident Replica
|
||||
1000 0.000 0 0 0 0 0
|
||||
1100 0.903 400 1 0 1 0
|
||||
1300 2.312 900 2 0 1 3
|
||||
1700 4.773 2200 3 0 1 2
|
||||
1800 5.266 2300 4 1 1 2
|
||||
2100 7.206 3200 5 0 1 0
|
||||
2300 8.650 3700 6 0 1 2
|
||||
2500 10.065 4200 7 0 1 1
|
||||
3000 13.010 5900 8 0 2 1
|
||||
Loop time of 13.0158 on 4 procs for 2000 steps with 511 atoms
|
||||
731
examples/prd/log.prd.2.10Sep10.linux.4
Normal file
731
examples/prd/log.prd.2.10Sep10.linux.4
Normal file
@ -0,0 +1,731 @@
|
||||
LAMMPS (10 Sep 2010)
|
||||
Processor partition = 2
|
||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||
# events occur when a neighboring atom diffuses to the vacant site
|
||||
# run this on multiple partitions as
|
||||
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
||||
|
||||
units metal
|
||||
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
variable t equal 1800.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
variable r equal 2.835
|
||||
|
||||
# minimization parameters
|
||||
|
||||
variable etol equal 1.0e-5
|
||||
variable ftol equal 1.0e-5
|
||||
variable maxiter equal 100
|
||||
variable maxeval equal 100
|
||||
variable dmax equal 1.0e-1
|
||||
|
||||
# diamond unit cell
|
||||
|
||||
variable a equal 5.431
|
||||
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
|
||||
region myreg block 0 4 0 4 0 4
|
||||
create_box 1 myreg
|
||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 region myreg
|
||||
Created 512 atoms
|
||||
|
||||
mass 1 28.06
|
||||
|
||||
group Si type 1
|
||||
512 atoms in group Si
|
||||
|
||||
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
||||
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
||||
|
||||
# make a vacancy
|
||||
|
||||
group del id 300
|
||||
1 atoms in group del
|
||||
delete_atoms group del
|
||||
Deleted 1 atoms, new total = 511
|
||||
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
|
||||
thermo 10
|
||||
|
||||
fix 1 all nvt temp $t $t 0.1
|
||||
fix 1 all nvt temp 1800 $t 0.1
|
||||
fix 1 all nvt temp 1800 1800 0.1
|
||||
|
||||
timestep 1.0e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 10 check yes
|
||||
|
||||
# equilibrate
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.70934 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
||||
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
||||
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
||||
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
||||
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
||||
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
||||
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
||||
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
||||
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
||||
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
||||
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
||||
110 846.80459 -2134.8152 0 -2078.9916 11904.208
|
||||
120 1130.5577 -2151.6282 0 -2077.0988 9631.0553
|
||||
130 1011.5223 -2141.5579 0 -2074.8757 9674.727
|
||||
140 828.13015 -2127.6781 0 -2073.0856 10663.754
|
||||
150 1213.6842 -2151.0205 0 -2071.0112 9358.162
|
||||
160 1118.1701 -2142.223 0 -2068.5102 9705.042
|
||||
170 815.94964 -2120.3781 0 -2066.5885 11111.781
|
||||
180 1149.9499 -2140.3762 0 -2064.5684 10362.874
|
||||
190 1265.3227 -2145.3133 0 -2061.8998 10208.885
|
||||
200 967.96035 -2123.4032 0 -2059.5927 11429.676
|
||||
210 1154.8198 -2133.5775 0 -2057.4487 10697.231
|
||||
220 1309.6664 -2141.0968 0 -2054.7601 10123.484
|
||||
230 1123.114 -2126.2814 0 -2052.2427 11010.813
|
||||
240 1262.1761 -2133.0492 0 -2049.8432 10358.728
|
||||
250 1387.1979 -2138.5224 0 -2047.0746 9224.1203
|
||||
260 1099.3995 -2117.0127 0 -2044.5373 9902.009
|
||||
270 1119.6867 -2116.1281 0 -2042.3154 9925.7178
|
||||
280 1412.0178 -2132.6875 0 -2039.6036 8270.5884
|
||||
290 1321.0773 -2123.8202 0 -2036.7313 8809.0223
|
||||
300 1216.0708 -2114.3828 0 -2034.2162 9035.0512
|
||||
310 1359.9122 -2121.2409 0 -2031.5918 7895.5635
|
||||
320 1322.8642 -2116.0313 0 -2028.8245 8661.9299
|
||||
330 1272.4262 -2110.1033 0 -2026.2215 10341.489
|
||||
340 1451.8803 -2119.1983 0 -2023.4865 10343.627
|
||||
350 1488.8525 -2118.6967 0 -2020.5476 10786.017
|
||||
360 1330.5957 -2105.5746 0 -2017.8582 11501.105
|
||||
370 1452.1996 -2110.9637 0 -2015.2308 11534.951
|
||||
380 1598.8893 -2117.7127 0 -2012.3096 12209.282
|
||||
390 1593.9074 -2114.5133 0 -2009.4386 13050.071
|
||||
400 1580.9099 -2110.9274 0 -2006.7096 12007.149
|
||||
410 1499.3026 -2102.9454 0 -2004.1074 10088.553
|
||||
420 1368.9435 -2091.8877 0 -2001.6433 8465.3083
|
||||
430 1297.2041 -2084.7532 0 -1999.2381 7269.5758
|
||||
440 1450.1063 -2092.2353 0 -1996.6405 7033.8027
|
||||
450 1534.8081 -2094.9394 0 -1993.7608 9081.5997
|
||||
460 1556.639 -2093.5424 0 -1990.9246 12400.015
|
||||
470 1803.1464 -2106.8774 0 -1988.0092 14192.515
|
||||
480 1865.4976 -2108.05 0 -1985.0714 16740.251
|
||||
490 1809.642 -2101.8102 0 -1982.5137 17670.617
|
||||
500 1875.0318 -2103.7815 0 -1980.1744 15726.048
|
||||
510 1835.5401 -2099.0223 0 -1978.0186 13590.87
|
||||
520 1592.2743 -2081.0889 0 -1976.1219 12889.185
|
||||
530 1621.098 -2081.1646 0 -1974.2975 12097.358
|
||||
540 1787.4042 -2090.0335 0 -1972.203 11006.55
|
||||
550 1629.769 -2077.5584 0 -1970.1196 11828.612
|
||||
560 1633.9967 -2075.8478 0 -1968.1303 13013.747
|
||||
570 1867.8884 -2089.0683 0 -1965.9321 12589.17
|
||||
580 1897.3799 -2088.7925 0 -1963.7122 12142.767
|
||||
590 1675.1213 -2072.2289 0 -1961.8004 12668.905
|
||||
600 1852.5707 -2082.1073 0 -1959.9809 11872.082
|
||||
610 1895.1634 -2083.0113 0 -1958.0771 12732.408
|
||||
620 1759.7637 -2072.4168 0 -1956.4085 14720.014
|
||||
630 1867.9005 -2077.9673 0 -1954.8303 15446.507
|
||||
640 1882.4501 -2077.3643 0 -1953.2682 16189.673
|
||||
650 1830.0215 -2072.5142 0 -1951.8743 15952.621
|
||||
660 1989.6605 -2081.7336 0 -1950.5699 14441.731
|
||||
670 2019.3348 -2082.5674 0 -1949.4475 13093.568
|
||||
680 1806.7881 -2067.7448 0 -1948.6365 13695.415
|
||||
690 1860.9944 -2070.6335 0 -1947.9518 13711.769
|
||||
700 2035.4273 -2081.5085 0 -1947.3277 13969.607
|
||||
710 1924.1115 -2073.7877 0 -1946.9451 14669.272
|
||||
720 1925.0897 -2073.7075 0 -1946.8005 14665.913
|
||||
730 1979.7127 -2077.3504 0 -1946.8425 14625.754
|
||||
740 1932.6041 -2074.5197 0 -1947.1173 15051.1
|
||||
750 1873.6645 -2071.0745 0 -1947.5575 14804.579
|
||||
760 1916.3833 -2074.4703 0 -1948.1372 13868.322
|
||||
770 1893.2199 -2073.6709 0 -1948.8647 14320.209
|
||||
780 1868.0258 -2072.8444 0 -1949.6991 13913.255
|
||||
790 1903.3142 -2076.1305 0 -1950.6589 13542.781
|
||||
800 1852.3079 -2073.8193 0 -1951.7102 13663.021
|
||||
810 1874.015 -2076.3795 0 -1952.8394 12583.329
|
||||
820 1897.7242 -2079.181 0 -1954.0779 12629.436
|
||||
830 1810.9511 -2074.7734 0 -1955.3907 13791.194
|
||||
840 1751.9411 -2072.1105 0 -1956.6178 14705.479
|
||||
850 1904.2872 -2083.4009 0 -1957.8652 14745.454
|
||||
860 1916.5803 -2085.6068 0 -1959.2607 14829.039
|
||||
870 1838.661 -2081.9371 0 -1960.7276 14932.396
|
||||
880 1847.5879 -2084.017 0 -1962.219 14581.23
|
||||
890 1850.4293 -2085.7191 0 -1963.7338 13109.312
|
||||
900 1822.6233 -2085.4213 0 -1965.2691 13769.397
|
||||
910 1786.0307 -2084.4806 0 -1966.7407 13450.462
|
||||
920 1823.0469 -2088.3777 0 -1968.1976 12242.2
|
||||
930 1731.0515 -2083.7104 0 -1969.5949 11686.755
|
||||
940 1635.923 -2078.6209 0 -1970.7765 11861.596
|
||||
950 1731.8445 -2085.9611 0 -1971.7933 11269.332
|
||||
960 1735.3582 -2087.1207 0 -1972.7212 11587.883
|
||||
970 1672.4435 -2083.7706 0 -1973.5187 12217.898
|
||||
980 1703.4917 -2086.4744 0 -1974.1757 12431.952
|
||||
990 1733.7211 -2089.007 0 -1974.7155 12829.553
|
||||
1000 1764.9513 -2091.5262 0 -1975.1759 13614.2
|
||||
Loop time of 3.86202 on 1 procs for 1000 steps with 511 atoms
|
||||
|
||||
Pair time (%) = 3.77494 (97.745)
|
||||
Neigh time (%) = 0.0425203 (1.10098)
|
||||
Comm time (%) = 0.0136588 (0.353668)
|
||||
Outpt time (%) = 0.00129437 (0.0335154)
|
||||
Other time (%) = 0.0296147 (0.766818)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13440 ave 13440 max 13440 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13440
|
||||
Ave neighs/atom = 26.3014
|
||||
Neighbor list builds = 44
|
||||
Dangerous builds = 0
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
compute coord all coord/atom $r
|
||||
compute coord all coord/atom 2.835
|
||||
dump events all custom 1 dump.prd id type x y z
|
||||
dump_modify events thresh c_coord != 4
|
||||
|
||||
compute patom all pe/atom
|
||||
compute pe all reduce sum c_patom
|
||||
compute satom all stress/atom
|
||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||
|
||||
thermo_style custom step temp pe c_pe press v_press
|
||||
|
||||
compute 1 all event/displace 0.5
|
||||
|
||||
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
|
||||
Memory usage per processor = 3.42595 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748
|
||||
1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723
|
||||
Loop time of 0.0824111 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1819.2378 -2093.2474 -2093.2474 13531.715 -13531.715
|
||||
1020 1813.3519 -2094.5984 -2094.5984 13263.815 -13263.815
|
||||
1030 1860.9582 -2099.1408 -2099.1408 12526.032 -12526.032
|
||||
1040 1719.5348 -2094.3594 -2094.3594 11973.442 -11973.442
|
||||
1050 1747.6032 -2091.4086 -2091.4086 12303.295 -12303.295
|
||||
1060 1712.9261 -2086.1105 -2086.1105 13343.858 -13343.858
|
||||
1070 1803.4404 -2086.7641 -2086.7641 14986.719 -14986.719
|
||||
1080 1781.4485 -2085.9398 -2085.9398 14338.369 -14338.369
|
||||
1090 1820.0336 -2087.6573 -2087.6573 13616.057 -13616.057
|
||||
1100 1715.8133 -2082.4654 -2082.4654 13193.661 -13193.661
|
||||
Loop time of 0.399556 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1715.8133 -2082.4654 -2082.4654 13193.661 -13193.661
|
||||
1010 1739.9691 -2084.3249 -2084.3249 12648.268 -12648.268
|
||||
1020 1785.2788 -2087.5099 -2087.5099 12368.814 -12368.814
|
||||
1030 1753.9701 -2085.612 -2085.612 12945.536 -12945.536
|
||||
1040 1726.867 -2083.9236 -2083.9236 13616.716 -13616.716
|
||||
1050 1821.8225 -2090.2246 -2090.2246 13092.097 -13092.097
|
||||
1060 1815.5365 -2089.8567 -2089.8567 13780.034 -13780.034
|
||||
1070 1724.7099 -2083.9132 -2083.9132 13602.863 -13602.863
|
||||
1080 1754.4888 -2085.8575 -2085.8575 13133.622 -13133.622
|
||||
1090 1793.6045 -2088.3564 -2088.3564 13163.32 -13163.32
|
||||
1100 1727.8922 -2083.9031 -2083.9031 13038.694 -13038.694
|
||||
Loop time of 0.40741 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1727.8922 -2083.9031 -2083.9031 13038.694 -13038.694
|
||||
1118 1727.8922 -2213.2976 -2213.2976 8480.3214 -8480.3214
|
||||
Loop time of 0.08149 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1727.8922 -2085.5621 -2085.5621 12277.055 -12277.055
|
||||
1110 1756.6327 -2087.2841 -2087.2841 11368.553 -11368.553
|
||||
1120 1701.1354 -2083.3707 -2083.3707 11164.561 -11164.561
|
||||
1130 1649.8139 -2079.6229 -2079.6229 11450.441 -11450.441
|
||||
1140 1699.8954 -2082.3909 -2082.3909 11535.348 -11535.348
|
||||
1150 1765.3613 -2086.0313 -2086.0313 11925.995 -11925.995
|
||||
1160 1732.4283 -2083.1024 -2083.1024 12804.169 -12804.169
|
||||
1170 1770.4018 -2084.7946 -2084.7946 12978.113 -12978.113
|
||||
1180 1832.0095 -2087.9893 -2087.9893 13155.054 -13155.054
|
||||
1190 1775.2461 -2083.3846 -2083.3846 14138.08 -14138.08
|
||||
1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
|
||||
Loop time of 0.400708 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
|
||||
1219 1912.8176 -2213.323 -2213.323 9753.9239 -9753.9239
|
||||
Loop time of 0.0879588 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
|
||||
1210 1791.1869 -2089.4314 -2089.4314 13473.919 -13473.919
|
||||
1220 1778.9267 -2087.2615 -2087.2615 13739.455 -13739.455
|
||||
1230 1865.1198 -2090.7879 -2090.7879 12588.104 -12588.104
|
||||
1240 1759.0389 -2087.3561 -2087.3561 12335.042 -12335.042
|
||||
1250 1870.6206 -2091.2848 -2091.2848 12895.105 -12895.105
|
||||
1260 1862.5179 -2094.7315 -2094.7315 12098.522 -12098.522
|
||||
1270 1669.1055 -2085.4484 -2085.4484 11424.528 -11424.528
|
||||
1280 1820.863 -2086.0862 -2086.0862 12314.591 -12314.591
|
||||
1290 1835.1062 -2087.6906 -2087.6906 11781.843 -11781.843
|
||||
1300 1817.4069 -2088.158 -2088.158 11477.319 -11477.319
|
||||
Loop time of 0.400583 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1817.4069 -2088.158 -2088.158 11477.319 -11477.319
|
||||
1210 1785.366 -2085.3845 -2085.3845 11333.481 -11333.481
|
||||
1220 1735.7669 -2081.4513 -2081.4513 9901.2553 -9901.2553
|
||||
1230 1682.6307 -2077.2188 -2077.2188 9626.947 -9626.947
|
||||
1240 1728.0753 -2079.3709 -2079.3709 10498.108 -10498.108
|
||||
1250 1815.6783 -2084.1815 -2084.1815 11957.739 -11957.739
|
||||
1260 1812.1974 -2082.978 -2082.978 13040.779 -13040.779
|
||||
1270 1793.5848 -2080.8035 -2080.8035 13075.548 -13075.548
|
||||
1280 1858.6019 -2084.1626 -2084.1626 12031.094 -12031.094
|
||||
1290 1873.3607 -2084.2555 -2084.2555 12440.634 -12440.634
|
||||
1300 1855.6542 -2082.3133 -2082.3133 13072.26 -13072.26
|
||||
Loop time of 0.404732 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1855.6542 -2082.3133 -2082.3133 13072.26 -13072.26
|
||||
1319 1855.6542 -2213.3073 -2213.3073 9358.0717 -9358.0717
|
||||
Loop time of 0.0833669 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1855.6542 -2087.163 -2087.163 13306.606 -13306.606
|
||||
1310 1847.0104 -2085.9117 -2085.9117 13831.059 -13831.059
|
||||
1320 1821.9089 -2083.6534 -2083.6534 13315.577 -13315.577
|
||||
1330 1837.6483 -2084.1326 -2084.1326 12108.286 -12108.286
|
||||
1340 1751.5492 -2077.923 -2077.923 11366.904 -11366.904
|
||||
1350 1737.9508 -2076.4759 -2076.4759 10019.736 -10019.736
|
||||
1360 1793.2086 -2079.484 -2079.484 9276.4821 -9276.4821
|
||||
1370 1783.8893 -2078.2076 -2078.2076 10007.533 -10007.533
|
||||
1380 1710.0898 -2072.6513 -2072.6513 11000.817 -11000.817
|
||||
1390 1826.9639 -2079.6043 -2079.6043 11641.706 -11641.706
|
||||
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
|
||||
Loop time of 0.407897 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
|
||||
1419 1872.7191 -2213.2913 -2213.2913 9474.1695 -9474.1695
|
||||
Loop time of 0.083143 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
|
||||
1410 1786.7702 -2081.1802 -2081.1802 13660.592 -13660.592
|
||||
1420 1769.4554 -2078.4675 -2078.4675 13618.424 -13618.424
|
||||
1430 1827.6814 -2079.5734 -2079.5734 13362.845 -13362.845
|
||||
1440 1719.9736 -2073.5901 -2073.5901 13504.886 -13504.886
|
||||
1450 1830.1696 -2074.8242 -2074.8242 14776.946 -14776.946
|
||||
1460 1857.7603 -2077.899 -2077.899 13865.35 -13865.35
|
||||
1470 1854.2545 -2080.7823 -2080.7823 12531.918 -12531.918
|
||||
1480 1766.2046 -2077.8774 -2077.8774 12393.929 -12393.929
|
||||
1490 1761.4143 -2074.6139 -2074.6139 13084.551 -13084.551
|
||||
1500 1825.4626 -2075.5562 -2075.5562 13605.18 -13605.18
|
||||
Loop time of 0.411314 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1825.4626 -2075.5562 -2075.5562 13605.18 -13605.18
|
||||
1410 1884.0819 -2078.701 -2078.701 13442.359 -13442.359
|
||||
1420 1872.6531 -2077.3178 -2077.3178 13573.731 -13573.731
|
||||
1430 1872.973 -2076.8189 -2076.8189 13508.422 -13508.422
|
||||
1440 1878.5594 -2076.7714 -2076.7714 12908.412 -12908.412
|
||||
1450 1850.5046 -2074.5967 -2074.5967 13159.712 -13159.712
|
||||
1460 1914.1141 -2078.5628 -2078.5628 12407.852 -12407.852
|
||||
1470 1857.2255 -2074.7062 -2074.7062 12005.587 -12005.587
|
||||
1480 1779.7172 -2069.5645 -2069.5645 11735.8 -11735.8
|
||||
1490 1835.6711 -2073.2281 -2073.2281 11433.734 -11433.734
|
||||
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
|
||||
Loop time of 0.407578 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
|
||||
1519 1886.5398 -2213.3157 -2213.3157 9574.6829 -9574.6829
|
||||
Loop time of 0.085767 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
|
||||
1510 1837.4263 -2073.4744 -2073.4744 14084.489 -14084.489
|
||||
1520 1881.6317 -2076.5682 -2076.5682 15206.984 -15206.984
|
||||
1530 2014.91 -2085.7033 -2085.7033 16139.498 -16139.498
|
||||
1540 1939.8504 -2081.3506 -2081.3506 16318.524 -16318.524
|
||||
1550 1918.2957 -2080.7423 -2080.7423 14753.262 -14753.262
|
||||
1560 1917.5479 -2081.6617 -2081.6617 13793.844 -13793.844
|
||||
1570 1881.2015 -2080.3879 -2080.3879 12378.607 -12378.607
|
||||
1580 1780.2825 -2074.8721 -2074.8721 11855.074 -11855.074
|
||||
1590 1794.5197 -2076.8941 -2076.8941 12493.037 -12493.037
|
||||
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
|
||||
Loop time of 0.411046 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
|
||||
1618 1827.5395 -2213.2886 -2213.2886 9165.4928 -9165.4928
|
||||
Loop time of 0.068053 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
|
||||
1610 1776.5777 -2077.8381 -2077.8381 11792.617 -11792.617
|
||||
1620 1808.7495 -2080.9613 -2080.9613 12166.045 -12166.045
|
||||
1630 1873.6933 -2086.2878 -2086.2878 12862.254 -12862.254
|
||||
1640 1789.9125 -2081.8308 -2081.8308 13181.26 -13181.26
|
||||
1650 1766.9021 -2081.3252 -2081.3252 13554.202 -13554.202
|
||||
1660 1826.7423 -2086.2422 -2086.2422 13076.865 -13076.865
|
||||
1670 1818.0463 -2086.6711 -2086.6711 12349.806 -12349.806
|
||||
1680 1707.4648 -2080.3046 -2080.3046 12320.035 -12320.035
|
||||
1690 1766.1538 -2084.9966 -2084.9966 11616.707 -11616.707
|
||||
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
|
||||
Loop time of 0.403779 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
|
||||
1719 1794.7226 -2213.2878 -2213.2878 8932.017 -8932.017
|
||||
Loop time of 0.0876639 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
|
||||
1710 1708.1668 -2082.6759 -2082.6759 13411.842 -13411.842
|
||||
1720 1728.0552 -2084.5976 -2084.5976 11943.19 -11943.19
|
||||
1730 1778.7136 -2088.4725 -2088.4725 11609.722 -11609.722
|
||||
1740 1738.6395 -2086.3169 -2086.3169 12488.055 -12488.055
|
||||
1750 1726.2202 -2085.9032 -2085.9032 13358.698 -13358.698
|
||||
1760 1769.9502 -2089.116 -2089.116 13419.859 -13419.859
|
||||
1770 1791.7387 -2090.8471 -2090.8471 13164.614 -13164.614
|
||||
1780 1791.1611 -2091.0916 -2091.0916 13248.484 -13248.484
|
||||
1790 1784.3829 -2090.9253 -2090.9253 13533.256 -13533.256
|
||||
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
|
||||
Loop time of 0.403737 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
|
||||
1817 1711.0215 -2213.2911 -2213.2911 8363.9684 -8363.9684
|
||||
Loop time of 0.0717931 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
|
||||
1810 1723.9787 -2087.3167 -2087.3167 13692.211 -13692.211
|
||||
1820 1817.3762 -2093.5379 -2093.5379 12798.158 -12798.158
|
||||
1830 1817.1145 -2093.5962 -2093.5962 12513.323 -12513.323
|
||||
1840 1674.7131 -2084.2672 -2084.2672 12636.802 -12636.802
|
||||
1850 1665.0535 -2083.5668 -2083.5668 11935.487 -11935.487
|
||||
1860 1747.01 -2088.7523 -2088.7523 11330.04 -11330.04
|
||||
1870 1695.8643 -2085.0465 -2085.0465 11173.678 -11173.678
|
||||
1880 1718.4846 -2086.1048 -2086.1048 11156.069 -11156.069
|
||||
1890 1713.6873 -2085.2259 -2085.2259 11674.731 -11674.731
|
||||
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
|
||||
Loop time of 0.405867 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
|
||||
1918 1718.085 -2213.2988 -2213.2988 8414.4676 -8414.4676
|
||||
Loop time of 0.0806289 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
|
||||
1910 1793.2322 -2083.6327 -2083.6327 13288.48 -13288.48
|
||||
1920 1727.7794 -2078.0914 -2078.0914 12888.134 -12888.134
|
||||
1930 1912.2241 -2084.6701 -2084.6701 13474.49 -13474.49
|
||||
1940 1832.9231 -2086.1226 -2086.1226 12319.217 -12319.217
|
||||
1950 1822.842 -2086.9261 -2086.9261 13136.097 -13136.097
|
||||
1960 1782.9637 -2085.1432 -2085.1432 12187.624 -12187.624
|
||||
1970 1753.4226 -2081.4113 -2081.4113 13150.587 -13150.587
|
||||
1980 1853.5974 -2084.2683 -2084.2683 12547.654 -12547.654
|
||||
1990 1871.645 -2088.347 -2088.347 13969.401 -13969.401
|
||||
2000 1800.9624 -2087.837 -2087.837 13177.288 -13177.288
|
||||
Loop time of 0.405071 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1800.9624 -2087.837 -2087.837 13177.288 -13177.288
|
||||
1910 1710.5536 -2081.292 -2081.292 13401.971 -13401.971
|
||||
1920 1670.0325 -2077.9688 -2077.9688 12625.54 -12625.54
|
||||
1930 1719.2125 -2080.407 -2080.407 12379.815 -12379.815
|
||||
1940 1833.2077 -2086.9988 -2086.9988 12258.809 -12258.809
|
||||
1950 1840.7671 -2086.5719 -2086.5719 12677.905 -12677.905
|
||||
1960 1802.8764 -2083.2325 -2083.2325 12902.499 -12902.499
|
||||
1970 1813.8827 -2083.1592 -2083.1592 13386.118 -13386.118
|
||||
1980 1831.3863 -2083.5345 -2083.5345 13491.623 -13491.623
|
||||
1990 1847.0481 -2083.8451 -2083.8451 12706.426 -12706.426
|
||||
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
|
||||
Loop time of 0.410325 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
|
||||
2021 1872.4408 -2213.3226 -2213.3226 9475.104 -9475.104
|
||||
Loop time of 0.0986221 on 1 procs for 21 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
|
||||
2010 1765.2948 -2077.2433 -2077.2433 12146.16 -12146.16
|
||||
2020 1757.8432 -2076.1983 -2076.1983 12504.09 -12504.09
|
||||
2030 1813.1051 -2079.2312 -2079.2312 11436.942 -11436.942
|
||||
2040 1826.7944 -2079.521 -2079.521 11478.147 -11478.147
|
||||
2050 1806.837 -2077.6208 -2077.6208 12373.568 -12373.568
|
||||
2060 1849.089 -2079.856 -2079.856 13074.725 -13074.725
|
||||
2070 1818.256 -2077.308 -2077.308 13032.274 -13032.274
|
||||
2080 1771.8222 -2073.7601 -2073.7601 13645.475 -13645.475
|
||||
2090 1909.9579 -2082.3796 -2082.3796 13751.485 -13751.485
|
||||
2100 1975.4045 -2086.2999 -2086.2999 14179.349 -14179.349
|
||||
Loop time of 0.409671 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1975.4045 -2086.2999 -2086.2999 14179.349 -14179.349
|
||||
2119 1975.4045 -2213.3085 -2213.3085 10184.77 -10184.77
|
||||
Loop time of 0.0794539 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1975.4045 -2082.9637 -2082.9637 12710.356 -12710.356
|
||||
2110 1868.4161 -2075.7329 -2075.7329 12966.332 -12966.332
|
||||
2120 1798.1017 -2071.0269 -2071.0269 12328.302 -12328.302
|
||||
2130 1848.2629 -2074.2884 -2074.2884 12341.548 -12341.548
|
||||
2140 1862.7086 -2075.2436 -2075.2436 13004.344 -13004.344
|
||||
2150 1862.3015 -2075.3023 -2075.3023 12790.451 -12790.451
|
||||
2160 1903.324 -2078.2038 -2078.2038 11734.028 -11734.028
|
||||
2170 1854.7871 -2075.3256 -2075.3256 11859.837 -11859.837
|
||||
2180 1825.8707 -2073.8281 -2073.8281 13166.464 -13166.464
|
||||
2190 1894.2186 -2078.8152 -2078.8152 13494.086 -13494.086
|
||||
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
|
||||
Loop time of 0.413296 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
|
||||
2222 1950.2952 -2213.3198 -2213.3198 10002.569 -10002.569
|
||||
Loop time of 0.100124 on 1 procs for 22 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
|
||||
2210 1769.771 -2089.6643 -2089.6643 12302.911 -12302.911
|
||||
2220 1770.8889 -2088.4834 -2088.4834 12656.727 -12656.727
|
||||
2230 1813.6417 -2090.1493 -2090.1493 12982.815 -12982.815
|
||||
2240 1692.7818 -2083.7862 -2083.7862 13008.705 -13008.705
|
||||
2250 1827.7114 -2086.3237 -2086.3237 12916.999 -12916.999
|
||||
2260 1691.4508 -2079.8213 -2079.8213 12850.565 -12850.565
|
||||
2270 1798.6086 -2080.3442 -2080.3442 13878.31 -13878.31
|
||||
2280 1794.1974 -2080.5532 -2080.5532 13988.43 -13988.43
|
||||
2290 1730.8266 -2076.5209 -2076.5209 14913.737 -14913.737
|
||||
2300 1833.1591 -2079.2373 -2079.2373 14690.562 -14690.562
|
||||
Loop time of 0.409164 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1833.1591 -2079.2373 -2079.2373 14690.562 -14690.562
|
||||
2210 1853.3231 -2081.1489 -2081.1489 12693.533 -12693.533
|
||||
2220 1825.1492 -2079.9344 -2079.9344 12869.745 -12869.745
|
||||
2230 1807.4181 -2079.4417 -2079.4417 12015.847 -12015.847
|
||||
2240 1760.6729 -2077.0282 -2077.0282 11049.918 -11049.918
|
||||
2250 1745.0921 -2076.6006 -2076.6006 11852.562 -11852.562
|
||||
2260 1845.1183 -2083.7716 -2083.7716 12522.198 -12522.198
|
||||
2270 1848.7947 -2084.6456 -2084.6456 13780.446 -13780.446
|
||||
2280 1771.56 -2080.214 -2080.214 15118.29 -15118.29
|
||||
2290 1810.9084 -2083.4423 -2083.4423 13697.379 -13697.379
|
||||
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
|
||||
Loop time of 0.406297 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
|
||||
2318 1874.5715 -2213.2825 -2213.2825 9487.1289 -9487.1289
|
||||
Loop time of 0.0681179 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
|
||||
2310 1799.9066 -2084.1365 -2084.1365 13764.662 -13764.662
|
||||
2320 1806.3902 -2085.2995 -2085.2995 13501.488 -13501.488
|
||||
2330 1809.6795 -2086.2598 -2086.2598 13038.078 -13038.078
|
||||
2340 1728.7746 -2081.6123 -2081.6123 12506.517 -12506.517
|
||||
2350 1749.5618 -2083.5764 -2083.5764 11892.613 -11892.613
|
||||
2360 1764.9524 -2085.1076 -2085.1076 11816.029 -11816.029
|
||||
2370 1725.4759 -2082.9357 -2082.9357 12073.491 -12073.491
|
||||
2380 1776.5011 -2086.6482 -2086.6482 12089.877 -12089.877
|
||||
2390 1790.7081 -2087.8936 -2087.8936 12491.991 -12491.991
|
||||
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
|
||||
Loop time of 0.407336 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
|
||||
2417 1718.6191 -2213.2938 -2213.2938 8416.0699 -8416.0699
|
||||
Loop time of 0.070313 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
|
||||
2410 1783.1812 -2082.5143 -2082.5143 12488.592 -12488.592
|
||||
2420 1740.6277 -2078.7813 -2078.7813 13656.427 -13656.427
|
||||
2430 1843.4455 -2081.8167 -2081.8167 14136.267 -14136.267
|
||||
2440 1784.5508 -2080.9749 -2080.9749 12677.88 -12677.88
|
||||
2450 1772.8791 -2079.3362 -2079.3362 13511.342 -13511.342
|
||||
2460 1808.4916 -2080.0209 -2080.0209 13578.29 -13578.29
|
||||
2470 1806.8503 -2080.5826 -2080.5826 13865.598 -13865.598
|
||||
2480 1773.5282 -2078.9234 -2078.9234 12934.632 -12934.632
|
||||
2490 1831.8516 -2081.1045 -2081.1045 13293.179 -13293.179
|
||||
2500 1761.2282 -2078.6184 -2078.6184 12685.303 -12685.303
|
||||
Loop time of 0.403626 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1761.2282 -2078.6184 -2078.6184 12685.303 -12685.303
|
||||
2410 1865.9955 -2085.5849 -2085.5849 12418.549 -12418.549
|
||||
2420 1858.6339 -2085.2406 -2085.2406 12294.6 -12294.6
|
||||
2430 1758.9969 -2078.8937 -2078.8937 12480.947 -12480.947
|
||||
2440 1840.6222 -2084.5641 -2084.5641 11944.258 -11944.258
|
||||
2450 1818.6705 -2083.5453 -2083.5453 11142.112 -11142.112
|
||||
2460 1653.6497 -2073.2015 -2073.2015 10876.683 -10876.683
|
||||
2470 1712.3081 -2077.637 -2077.637 10812.088 -10812.088
|
||||
2480 1821.2072 -2085.4884 -2085.4884 10444.81 -10444.81
|
||||
2490 1722.8782 -2079.8162 -2079.8162 12584.047 -12584.047
|
||||
2500 1749.4477 -2082.4239 -2082.4239 13138.948 -13138.948
|
||||
Loop time of 0.407716 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1749.4477 -2082.4239 -2082.4239 13138.948 -13138.948
|
||||
2522 1749.4477 -2213.3181 -2213.3181 8629.9873 -8629.9873
|
||||
Loop time of 0.091486 on 1 procs for 22 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1749.4477 -2085.5282 -2085.5282 13026.011 -13026.011
|
||||
2510 1847.5881 -2092.971 -2092.971 11626.051 -11626.051
|
||||
2520 1756.1279 -2088.0134 -2088.0134 11851.217 -11851.217
|
||||
2530 1632.9814 -2080.8808 -2080.8808 12087.856 -12087.856
|
||||
2540 1673.5799 -2084.3724 -2084.3724 11214.772 -11214.772
|
||||
2550 1691.2987 -2086.2212 -2086.2212 10888.491 -10888.491
|
||||
2560 1652.2967 -2084.1605 -2084.1605 11411.934 -11411.934
|
||||
2570 1743.6642 -2090.5705 -2090.5705 11308.438 -11308.438
|
||||
2580 1718.418 -2089.1864 -2089.1864 12259.871 -12259.871
|
||||
2590 1719.7172 -2089.4648 -2089.4648 13337.02 -13337.02
|
||||
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
|
||||
Loop time of 0.407358 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
|
||||
2616 1791.7534 -2213.2887 -2213.2887 8922.5524 -8922.5524
|
||||
Loop time of 0.0690961 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
|
||||
2610 1830.4835 -2084.3182 -2084.3182 12861.619 -12861.619
|
||||
2620 1769.7016 -2082.3952 -2082.3952 12728.134 -12728.134
|
||||
2630 1844.7689 -2085.411 -2085.411 13489.575 -13489.575
|
||||
2640 1838.041 -2088.023 -2088.023 12178.747 -12178.747
|
||||
2650 1773.4583 -2086.3884 -2086.3884 12294.504 -12294.504
|
||||
2660 1802.1971 -2086.6509 -2086.6509 12616.41 -12616.41
|
||||
2670 1750.3937 -2083.4939 -2083.4939 12473.23 -12473.23
|
||||
2680 1773.9202 -2081.8494 -2081.8494 13591.569 -13591.569
|
||||
2690 1823.2947 -2083.454 -2083.454 13427.02 -13427.02
|
||||
2700 1752.2886 -2080.3613 -2080.3613 12790.155 -12790.155
|
||||
Loop time of 0.402919 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1752.2886 -2080.3613 -2080.3613 12790.155 -12790.155
|
||||
2610 1747.3086 -2080.0268 -2080.0268 11842.898 -11842.898
|
||||
2620 1756.8501 -2080.5841 -2080.5841 11650.923 -11650.923
|
||||
2630 1747.7557 -2079.8425 -2079.8425 11330.938 -11330.938
|
||||
2640 1755.4611 -2080.1294 -2080.1294 11951.432 -11951.432
|
||||
2650 1796.0637 -2082.5176 -2082.5176 12140.389 -12140.389
|
||||
2660 1773.9674 -2080.712 -2080.712 13347.273 -13347.273
|
||||
2670 1862.117 -2086.1376 -2086.1376 14170.648 -14170.648
|
||||
2680 1911.7101 -2089.049 -2089.049 14196.35 -14196.35
|
||||
2690 1811.8014 -2082.1976 -2082.1976 14254.813 -14254.813
|
||||
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
|
||||
Loop time of 0.405005 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
|
||||
2717 1824.6227 -2213.2652 -2213.2652 9144.515 -9144.515
|
||||
Loop time of 0.0782719 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
|
||||
2710 1899.9842 -2087.5754 -2087.5754 14396.883 -14396.883
|
||||
2720 1831.8355 -2082.9558 -2082.9558 14576.427 -14576.427
|
||||
2730 1791.3788 -2080.2118 -2080.2118 14051.507 -14051.507
|
||||
2740 1827.7221 -2082.5277 -2082.5277 13104.608 -13104.608
|
||||
2750 1812.4592 -2081.4575 -2081.4575 12891.571 -12891.571
|
||||
2760 1773.9654 -2078.8585 -2078.8585 13099.073 -13099.073
|
||||
2770 1805.6317 -2080.8621 -2080.8621 12315.736 -12315.736
|
||||
2780 1803.1617 -2080.6043 -2080.6043 11644.637 -11644.637
|
||||
2790 1717.1009 -2074.8069 -2074.8069 11760.938 -11760.938
|
||||
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
|
||||
Loop time of 0.406528 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
|
||||
2819 1735.4119 -2213.3013 -2213.3013 8530.1318 -8530.1318
|
||||
Loop time of 0.0863309 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
|
||||
2810 1802.2056 -2079.855 -2079.855 13919.562 -13919.562
|
||||
2820 1940.1885 -2088.5707 -2088.5707 14470.417 -14470.417
|
||||
2830 1933.0396 -2087.8198 -2087.8198 14840.734 -14840.734
|
||||
2840 1844.1755 -2081.8479 -2081.8479 14604.061 -14604.061
|
||||
2850 1837.3212 -2081.3583 -2081.3583 14352.808 -14352.808
|
||||
2860 1826.4544 -2080.6436 -2080.6436 13623.339 -13623.339
|
||||
2870 1838.1223 -2081.4645 -2081.4645 12763.961 -12763.961
|
||||
2880 1790.3185 -2078.404 -2078.404 12533.594 -12533.594
|
||||
2890 1791.5839 -2078.5836 -2078.5836 13205.719 -13205.719
|
||||
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
|
||||
Loop time of 0.403748 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
|
||||
2918 1837.4548 -2213.2997 -2213.2997 9235.1507 -9235.1507
|
||||
Loop time of 0.0722511 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
|
||||
2910 1814.6656 -2080.3673 -2080.3673 14429.667 -14429.667
|
||||
2920 1907.2868 -2086.7045 -2086.7045 14525.85 -14525.85
|
||||
2930 1906.7527 -2087.0631 -2087.0631 14293.074 -14293.074
|
||||
2940 1859.239 -2084.5047 -2084.5047 13134.716 -13134.716
|
||||
2950 1790.1922 -2080.6548 -2080.6548 12058.463 -12058.463
|
||||
2960 1692.7243 -2074.9055 -2074.9055 12611.244 -12611.244
|
||||
2970 1787.0958 -2081.7786 -2081.7786 11928.751 -11928.751
|
||||
2980 1787.3509 -2082.4521 -2082.4521 11435.785 -11435.785
|
||||
2990 1725.6798 -2079.0412 -2079.0412 12294.304 -12294.304
|
||||
3000 1709.8977 -2078.5866 -2078.5866 13352.743 -13352.743
|
||||
Loop time of 0.402853 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1709.8977 -2078.5866 -2078.5866 13352.743 -13352.743
|
||||
3021 1709.8977 -2213.306 -2213.306 8358.7077 -8358.7077
|
||||
Loop time of 0.0926712 on 1 procs for 21 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1709.8977 -2080.3808 -2080.3808 13076.659 -13076.659
|
||||
Loop time of 13.0159 on 1 procs for 21 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 2.83223 (21.7599)
|
||||
Dynamics time (%) = 8.13289 (62.4844)
|
||||
Quench time (%) = 1.6366 (12.5739)
|
||||
Other time (%) = 0.271435 (2.08542)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13428 ave 13428 max 13428 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13428
|
||||
Ave neighs/atom = 26.2779
|
||||
Neighbor list builds = 92
|
||||
Dangerous builds = 0
|
||||
731
examples/prd/log.prd.3.10Sep10.linux.4
Normal file
731
examples/prd/log.prd.3.10Sep10.linux.4
Normal file
@ -0,0 +1,731 @@
|
||||
LAMMPS (10 Sep 2010)
|
||||
Processor partition = 3
|
||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||
# events occur when a neighboring atom diffuses to the vacant site
|
||||
# run this on multiple partitions as
|
||||
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
||||
|
||||
units metal
|
||||
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
variable t equal 1800.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
variable r equal 2.835
|
||||
|
||||
# minimization parameters
|
||||
|
||||
variable etol equal 1.0e-5
|
||||
variable ftol equal 1.0e-5
|
||||
variable maxiter equal 100
|
||||
variable maxeval equal 100
|
||||
variable dmax equal 1.0e-1
|
||||
|
||||
# diamond unit cell
|
||||
|
||||
variable a equal 5.431
|
||||
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
|
||||
region myreg block 0 4 0 4 0 4
|
||||
create_box 1 myreg
|
||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 region myreg
|
||||
Created 512 atoms
|
||||
|
||||
mass 1 28.06
|
||||
|
||||
group Si type 1
|
||||
512 atoms in group Si
|
||||
|
||||
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
||||
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
||||
|
||||
# make a vacancy
|
||||
|
||||
group del id 300
|
||||
1 atoms in group del
|
||||
delete_atoms group del
|
||||
Deleted 1 atoms, new total = 511
|
||||
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
|
||||
thermo 10
|
||||
|
||||
fix 1 all nvt temp $t $t 0.1
|
||||
fix 1 all nvt temp 1800 $t 0.1
|
||||
fix 1 all nvt temp 1800 1800 0.1
|
||||
|
||||
timestep 1.0e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 10 check yes
|
||||
|
||||
# equilibrate
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.70934 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
||||
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
||||
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
||||
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
||||
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
||||
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
||||
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
||||
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
||||
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
||||
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
||||
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
||||
110 846.80459 -2134.8152 0 -2078.9916 11904.208
|
||||
120 1130.5577 -2151.6282 0 -2077.0988 9631.0553
|
||||
130 1011.5223 -2141.5579 0 -2074.8757 9674.727
|
||||
140 828.13015 -2127.6781 0 -2073.0856 10663.754
|
||||
150 1213.6842 -2151.0205 0 -2071.0112 9358.162
|
||||
160 1118.1701 -2142.223 0 -2068.5102 9705.042
|
||||
170 815.94964 -2120.3781 0 -2066.5885 11111.781
|
||||
180 1149.9499 -2140.3762 0 -2064.5684 10362.874
|
||||
190 1265.3227 -2145.3133 0 -2061.8998 10208.885
|
||||
200 967.96035 -2123.4032 0 -2059.5927 11429.676
|
||||
210 1154.8198 -2133.5775 0 -2057.4487 10697.231
|
||||
220 1309.6664 -2141.0968 0 -2054.7601 10123.484
|
||||
230 1123.114 -2126.2814 0 -2052.2427 11010.813
|
||||
240 1262.1761 -2133.0492 0 -2049.8432 10358.728
|
||||
250 1387.1979 -2138.5224 0 -2047.0746 9224.1203
|
||||
260 1099.3995 -2117.0127 0 -2044.5373 9902.009
|
||||
270 1119.6867 -2116.1281 0 -2042.3154 9925.7178
|
||||
280 1412.0178 -2132.6875 0 -2039.6036 8270.5884
|
||||
290 1321.0773 -2123.8202 0 -2036.7313 8809.0223
|
||||
300 1216.0708 -2114.3828 0 -2034.2162 9035.0512
|
||||
310 1359.9122 -2121.2409 0 -2031.5918 7895.5635
|
||||
320 1322.8642 -2116.0313 0 -2028.8245 8661.9299
|
||||
330 1272.4262 -2110.1033 0 -2026.2215 10341.489
|
||||
340 1451.8803 -2119.1983 0 -2023.4865 10343.627
|
||||
350 1488.8525 -2118.6967 0 -2020.5476 10786.017
|
||||
360 1330.5957 -2105.5746 0 -2017.8582 11501.105
|
||||
370 1452.1996 -2110.9637 0 -2015.2308 11534.951
|
||||
380 1598.8893 -2117.7127 0 -2012.3096 12209.282
|
||||
390 1593.9074 -2114.5133 0 -2009.4386 13050.071
|
||||
400 1580.9099 -2110.9274 0 -2006.7096 12007.149
|
||||
410 1499.3026 -2102.9454 0 -2004.1074 10088.553
|
||||
420 1368.9435 -2091.8877 0 -2001.6433 8465.3083
|
||||
430 1297.2041 -2084.7532 0 -1999.2381 7269.5758
|
||||
440 1450.1063 -2092.2353 0 -1996.6405 7033.8027
|
||||
450 1534.8081 -2094.9394 0 -1993.7608 9081.5997
|
||||
460 1556.639 -2093.5424 0 -1990.9246 12400.015
|
||||
470 1803.1464 -2106.8774 0 -1988.0092 14192.515
|
||||
480 1865.4976 -2108.05 0 -1985.0714 16740.251
|
||||
490 1809.642 -2101.8102 0 -1982.5137 17670.617
|
||||
500 1875.0318 -2103.7815 0 -1980.1744 15726.048
|
||||
510 1835.5401 -2099.0223 0 -1978.0186 13590.87
|
||||
520 1592.2743 -2081.0889 0 -1976.1219 12889.185
|
||||
530 1621.098 -2081.1646 0 -1974.2975 12097.358
|
||||
540 1787.4042 -2090.0335 0 -1972.203 11006.55
|
||||
550 1629.769 -2077.5584 0 -1970.1196 11828.612
|
||||
560 1633.9967 -2075.8478 0 -1968.1303 13013.747
|
||||
570 1867.8884 -2089.0683 0 -1965.9321 12589.17
|
||||
580 1897.3799 -2088.7925 0 -1963.7122 12142.767
|
||||
590 1675.1213 -2072.2289 0 -1961.8004 12668.905
|
||||
600 1852.5707 -2082.1073 0 -1959.9809 11872.082
|
||||
610 1895.1634 -2083.0113 0 -1958.0771 12732.408
|
||||
620 1759.7637 -2072.4168 0 -1956.4085 14720.014
|
||||
630 1867.9005 -2077.9673 0 -1954.8303 15446.507
|
||||
640 1882.4501 -2077.3643 0 -1953.2682 16189.673
|
||||
650 1830.0215 -2072.5142 0 -1951.8743 15952.621
|
||||
660 1989.6605 -2081.7336 0 -1950.5699 14441.731
|
||||
670 2019.3348 -2082.5674 0 -1949.4475 13093.568
|
||||
680 1806.7881 -2067.7448 0 -1948.6365 13695.415
|
||||
690 1860.9944 -2070.6335 0 -1947.9518 13711.769
|
||||
700 2035.4273 -2081.5085 0 -1947.3277 13969.607
|
||||
710 1924.1115 -2073.7877 0 -1946.9451 14669.272
|
||||
720 1925.0897 -2073.7075 0 -1946.8005 14665.913
|
||||
730 1979.7127 -2077.3504 0 -1946.8425 14625.754
|
||||
740 1932.6041 -2074.5197 0 -1947.1173 15051.1
|
||||
750 1873.6645 -2071.0745 0 -1947.5575 14804.579
|
||||
760 1916.3833 -2074.4703 0 -1948.1372 13868.322
|
||||
770 1893.2199 -2073.6709 0 -1948.8647 14320.209
|
||||
780 1868.0258 -2072.8444 0 -1949.6991 13913.255
|
||||
790 1903.3142 -2076.1305 0 -1950.6589 13542.781
|
||||
800 1852.3079 -2073.8193 0 -1951.7102 13663.021
|
||||
810 1874.015 -2076.3795 0 -1952.8394 12583.329
|
||||
820 1897.7242 -2079.181 0 -1954.0779 12629.436
|
||||
830 1810.9511 -2074.7734 0 -1955.3907 13791.194
|
||||
840 1751.9411 -2072.1105 0 -1956.6178 14705.479
|
||||
850 1904.2872 -2083.4009 0 -1957.8652 14745.454
|
||||
860 1916.5803 -2085.6068 0 -1959.2607 14829.039
|
||||
870 1838.661 -2081.9371 0 -1960.7276 14932.396
|
||||
880 1847.5879 -2084.017 0 -1962.219 14581.23
|
||||
890 1850.4293 -2085.7191 0 -1963.7338 13109.312
|
||||
900 1822.6233 -2085.4213 0 -1965.2691 13769.397
|
||||
910 1786.0307 -2084.4806 0 -1966.7407 13450.462
|
||||
920 1823.0469 -2088.3777 0 -1968.1976 12242.2
|
||||
930 1731.0515 -2083.7104 0 -1969.5949 11686.755
|
||||
940 1635.923 -2078.6209 0 -1970.7765 11861.596
|
||||
950 1731.8445 -2085.9611 0 -1971.7933 11269.332
|
||||
960 1735.3582 -2087.1207 0 -1972.7212 11587.883
|
||||
970 1672.4435 -2083.7706 0 -1973.5187 12217.898
|
||||
980 1703.4917 -2086.4744 0 -1974.1757 12431.952
|
||||
990 1733.7211 -2089.007 0 -1974.7155 12829.553
|
||||
1000 1764.9513 -2091.5262 0 -1975.1759 13614.2
|
||||
Loop time of 3.86403 on 1 procs for 1000 steps with 511 atoms
|
||||
|
||||
Pair time (%) = 3.77704 (97.7485)
|
||||
Neigh time (%) = 0.0425396 (1.10091)
|
||||
Comm time (%) = 0.0136774 (0.353966)
|
||||
Outpt time (%) = 0.0012846 (0.033245)
|
||||
Other time (%) = 0.0294981 (0.763401)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13440 ave 13440 max 13440 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13440
|
||||
Ave neighs/atom = 26.3014
|
||||
Neighbor list builds = 44
|
||||
Dangerous builds = 0
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
compute coord all coord/atom $r
|
||||
compute coord all coord/atom 2.835
|
||||
dump events all custom 1 dump.prd id type x y z
|
||||
dump_modify events thresh c_coord != 4
|
||||
|
||||
compute patom all pe/atom
|
||||
compute pe all reduce sum c_patom
|
||||
compute satom all stress/atom
|
||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||
|
||||
thermo_style custom step temp pe c_pe press v_press
|
||||
|
||||
compute 1 all event/displace 0.5
|
||||
|
||||
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
|
||||
Memory usage per processor = 3.42595 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748
|
||||
1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723
|
||||
Loop time of 0.0824261 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1834.8521 -2094.3013 -2094.3013 12230.025 -12230.025
|
||||
1020 1788.4153 -2094.0289 -2094.0289 11526.376 -11526.376
|
||||
1030 1718.6535 -2089.1334 -2089.1334 11778.672 -11778.672
|
||||
1040 1758.9268 -2086.8503 -2086.8503 12461.878 -12461.878
|
||||
1050 1812.0032 -2088.0691 -2088.0691 11504.047 -11504.047
|
||||
1060 1675.9043 -2080.2513 -2080.2513 11187.457 -11187.457
|
||||
1070 1878.1639 -2085.7821 -2085.7821 11141.419 -11141.419
|
||||
1080 1754.6906 -2083.1783 -2083.1783 11883.271 -11883.271
|
||||
1090 1755.0825 -2080.5598 -2080.5598 12810.039 -12810.039
|
||||
1100 1773.4324 -2079.1267 -2079.1267 12213.815 -12213.815
|
||||
Loop time of 0.401035 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1773.4324 -2079.1267 -2079.1267 12213.815 -12213.815
|
||||
1010 1768.6075 -2079.0905 -2079.0905 12599.877 -12599.877
|
||||
1020 1778.9872 -2080.0251 -2080.0251 11999.911 -11999.911
|
||||
1030 1775.3752 -2079.999 -2079.999 11956.363 -11956.363
|
||||
1040 1811.4825 -2082.5736 -2082.5736 13045.817 -13045.817
|
||||
1050 1857.444 -2085.8297 -2085.8297 13368.842 -13368.842
|
||||
1060 1807.8684 -2082.8382 -2082.8382 14221.151 -14221.151
|
||||
1070 1770.9296 -2080.6812 -2080.6812 14764.483 -14764.483
|
||||
1080 1866.0553 -2087.2498 -2087.2498 12934.836 -12934.836
|
||||
1090 1788.0574 -2082.429 -2082.429 12145.714 -12145.714
|
||||
1100 1796.7073 -2083.3393 -2083.3393 13219.949 -13219.949
|
||||
Loop time of 0.407474 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1796.7073 -2083.3393 -2083.3393 13219.949 -13219.949
|
||||
1119 1796.7073 -2213.2857 -2213.2857 8950.2482 -8950.2482
|
||||
Loop time of 0.0804451 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1796.7073 -2085.5621 -2085.5621 12749.682 -12749.682
|
||||
1110 1750.5827 -2082.8155 -2082.8155 11973.974 -11973.974
|
||||
1120 1748.5509 -2082.9291 -2082.9291 10734.144 -10734.144
|
||||
1130 1673.4261 -2078.1286 -2078.1286 10562.538 -10562.538
|
||||
1140 1654.6136 -2076.8965 -2076.8965 11764.85 -11764.85
|
||||
1150 1724.3547 -2081.3371 -2081.3371 11837.922 -11837.922
|
||||
1160 1789.0551 -2085.3383 -2085.3383 11666.866 -11666.866
|
||||
1170 1753.7677 -2082.7026 -2082.7026 12675.689 -12675.689
|
||||
1180 1796.824 -2085.1982 -2085.1982 13903.742 -13903.742
|
||||
1190 1872.0159 -2089.7921 -2089.7921 14584.813 -14584.813
|
||||
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
|
||||
Loop time of 0.403266 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
|
||||
1217 1916.4398 -2213.3155 -2213.3155 9778.489 -9778.489
|
||||
Loop time of 0.0776191 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
|
||||
1210 1675.7593 -2082.4079 -2082.4079 14585.22 -14585.22
|
||||
1220 1845.2242 -2085.095 -2085.095 14281.38 -14281.38
|
||||
1230 1779.4946 -2083.466 -2083.466 14423.928 -14423.928
|
||||
1240 1861.3885 -2087.2255 -2087.2255 13713.134 -13713.134
|
||||
1250 1872.7715 -2091.7812 -2091.7812 12764.426 -12764.426
|
||||
1260 1825.2394 -2093.2555 -2093.2555 12369.817 -12369.817
|
||||
1270 1839.9173 -2095.7337 -2095.7337 13020.922 -13020.922
|
||||
1280 1799.7895 -2095.606 -2095.606 13163.659 -13163.659
|
||||
1290 1715.9861 -2089.9263 -2089.9263 13140.033 -13140.033
|
||||
1300 1795.312 -2089.4428 -2089.4428 13766.346 -13766.346
|
||||
Loop time of 0.400685 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1795.312 -2089.4428 -2089.4428 13766.346 -13766.346
|
||||
1210 1768.9906 -2087.5243 -2087.5243 12982.75 -12982.75
|
||||
1220 1705.7092 -2083.1216 -2083.1216 12557.139 -12557.139
|
||||
1230 1724.1144 -2084.0042 -2084.0042 11625.882 -11625.882
|
||||
1240 1784.4172 -2087.553 -2087.553 11642.759 -11642.759
|
||||
1250 1739.4891 -2084.1093 -2084.1093 12660.681 -12660.681
|
||||
1260 1741.2481 -2083.6821 -2083.6821 13501.897 -13501.897
|
||||
1270 1898.2074 -2093.4307 -2093.4307 13680.577 -13680.577
|
||||
1280 1814.3041 -2087.3387 -2087.3387 13984.674 -13984.674
|
||||
1290 1728.5937 -2081.1956 -2081.1956 14152.533 -14152.533
|
||||
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
|
||||
Loop time of 0.40548 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
|
||||
1318 1827.4489 -2213.2636 -2213.2636 9162.3198 -9162.3198
|
||||
Loop time of 0.0793381 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
|
||||
1310 1824.6764 -2086.4198 -2086.4198 12595.394 -12595.394
|
||||
1320 1704.6794 -2077.9725 -2077.9725 12519.487 -12519.487
|
||||
1330 1733.9238 -2079.3053 -2079.3053 10955.938 -10955.938
|
||||
1340 1767.4849 -2080.8047 -2080.8047 10529.7 -10529.7
|
||||
1350 1762.8843 -2079.7423 -2079.7423 11122.068 -11122.068
|
||||
1360 1815.5163 -2082.4132 -2082.4132 12334.647 -12334.647
|
||||
1370 1830.8674 -2082.619 -2082.619 13476.773 -13476.773
|
||||
1380 1836.8237 -2082.253 -2082.253 14022.573 -14022.573
|
||||
1390 1853.5334 -2082.6462 -2082.6462 14666.103 -14666.103
|
||||
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
|
||||
Loop time of 0.406457 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
|
||||
1418 1859.7676 -2213.2763 -2213.2763 9381.7315 -9381.7315
|
||||
Loop time of 0.0697041 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
|
||||
1410 1893.8876 -2088.047 -2088.047 14042.151 -14042.151
|
||||
1420 1656.6444 -2078.0482 -2078.0482 13960.779 -13960.779
|
||||
1430 1977.0382 -2089.1253 -2089.1253 14883.226 -14883.226
|
||||
1440 1816.1299 -2089.7082 -2089.7082 12909.044 -12909.044
|
||||
1450 1806.4515 -2089.692 -2089.692 11739.293 -11739.293
|
||||
1460 1714.9443 -2083.6389 -2083.6389 11714.61 -11714.61
|
||||
1470 1801.9111 -2083.2878 -2083.2878 11904.078 -11904.078
|
||||
1480 1807.3084 -2083.283 -2083.283 11797.261 -11797.261
|
||||
1490 1750.4004 -2079.5205 -2079.5205 12103.929 -12103.929
|
||||
1500 1826.9416 -2080.7804 -2080.7804 13680.5 -13680.5
|
||||
Loop time of 0.4006 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1826.9416 -2080.7804 -2080.7804 13680.5 -13680.5
|
||||
1410 1862.2011 -2082.6116 -2082.6116 13879.33 -13879.33
|
||||
1420 1850.4127 -2081.4124 -2081.4124 13534.06 -13534.06
|
||||
1430 1798.6982 -2077.6455 -2077.6455 13422.583 -13422.583
|
||||
1440 1845.9989 -2080.4286 -2080.4286 13746.467 -13746.467
|
||||
1450 1906.4945 -2084.1305 -2084.1305 14400.739 -14400.739
|
||||
1460 1888.6219 -2082.7918 -2082.7918 14196.206 -14196.206
|
||||
1470 1863.8249 -2081.1143 -2081.1143 14470.026 -14470.026
|
||||
1480 1896.4747 -2083.342 -2083.342 14564.107 -14564.107
|
||||
1490 1840.0294 -2079.7889 -2079.7889 15217.99 -15217.99
|
||||
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
|
||||
Loop time of 0.407088 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
|
||||
1520 1857.0723 -2213.2604 -2213.2604 9362.185 -9362.185
|
||||
Loop time of 0.0960219 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
|
||||
1510 1862.6554 -2081.858 -2081.858 13573.264 -13573.264
|
||||
1520 1832.9218 -2080.309 -2080.309 12402.702 -12402.702
|
||||
1530 1785.3092 -2077.6036 -2077.6036 11814.149 -11814.149
|
||||
1540 1825.9059 -2080.7261 -2080.7261 11770.252 -11770.252
|
||||
1550 1795.8155 -2079.2124 -2079.2124 13174.86 -13174.86
|
||||
1560 1744.7307 -2076.2845 -2076.2845 13250.941 -13250.941
|
||||
1570 1794.5229 -2079.9675 -2079.9675 12122.881 -12122.881
|
||||
1580 1797.9896 -2080.5822 -2080.5822 11926.482 -11926.482
|
||||
1590 1775.9043 -2079.5023 -2079.5023 12677.412 -12677.412
|
||||
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
|
||||
Loop time of 0.404324 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
|
||||
1621 1832.3086 -2213.3137 -2213.3137 9196.559 -9196.559
|
||||
Loop time of 0.0965209 on 1 procs for 21 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
|
||||
1610 1880.4604 -2087.2026 -2087.2026 15086.696 -15086.696
|
||||
1620 1786.0535 -2081.4694 -2081.4694 14896.103 -14896.103
|
||||
1630 1836.272 -2085.2962 -2085.2962 13775.173 -13775.173
|
||||
1640 1892.5825 -2089.5967 -2089.5967 13148.608 -13148.608
|
||||
1650 1771.3954 -2082.266 -2082.266 13180.554 -13180.554
|
||||
1660 1722.0245 -2079.6093 -2079.6093 13182.384 -13182.384
|
||||
1670 1827.7886 -2087.1366 -2087.1366 12746.428 -12746.428
|
||||
1680 1789.6814 -2085.1909 -2085.1909 13160.817 -13160.817
|
||||
1690 1721.5672 -2081.2173 -2081.2173 14170.727 -14170.727
|
||||
1700 1844.2249 -2089.7859 -2089.7859 14599.737 -14599.737
|
||||
Loop time of 0.402065 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1844.2249 -2089.7859 -2089.7859 14599.737 -14599.737
|
||||
1717 1844.2249 -2213.2611 -2213.2611 9275.9867 -9275.9867
|
||||
Loop time of 0.0800231 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1844.2249 -2087.6647 -2087.6647 12738.882 -12738.882
|
||||
1710 1814.5475 -2086.2123 -2086.2123 14107.726 -14107.726
|
||||
1720 1773.1656 -2084.0002 -2084.0002 14449.417 -14449.417
|
||||
1730 1834.0635 -2088.5249 -2088.5249 13597.224 -13597.224
|
||||
1740 1865.1657 -2091.147 -2091.147 12703.147 -12703.147
|
||||
1750 1773.8268 -2085.7417 -2085.7417 12346.629 -12346.629
|
||||
1760 1749.9529 -2084.7483 -2084.7483 12323.265 -12323.265
|
||||
1770 1763.6027 -2086.1766 -2086.1766 11974.478 -11974.478
|
||||
1780 1724.2073 -2084.0301 -2084.0301 11865.223 -11865.223
|
||||
1790 1797.6762 -2089.2757 -2089.2757 11445.896 -11445.896
|
||||
1800 1779.8767 -2088.4809 -2088.4809 10285.887 -10285.887
|
||||
Loop time of 0.402711 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1779.8767 -2088.4809 -2088.4809 10285.887 -10285.887
|
||||
1816 1779.8767 -2213.2303 -2213.2303 8829.5454 -8829.5454
|
||||
Loop time of 0.07076 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1779.8767 -2086.3241 -2086.3241 14199.449 -14199.449
|
||||
1810 1963.5412 -2098.9207 -2098.9207 13956.106 -13956.106
|
||||
1820 1753.2743 -2085.643 -2085.643 15049.903 -15049.903
|
||||
1830 1761.817 -2086.7699 -2086.7699 13908.44 -13908.44
|
||||
1840 1821.9139 -2091.283 -2091.283 11939.624 -11939.624
|
||||
1850 1609.9437 -2077.7938 -2077.7938 11999.742 -11999.742
|
||||
1860 1576.119 -2075.8191 -2075.8191 11623.222 -11623.222
|
||||
1870 1760.9032 -2088.0697 -2088.0697 10214.742 -10214.742
|
||||
1880 1625.1319 -2079.027 -2079.027 11759.632 -11759.632
|
||||
1890 1706.1163 -2084.1255 -2084.1255 13505.074 -13505.074
|
||||
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
|
||||
Loop time of 0.405571 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
|
||||
1917 2028.3849 -2213.2753 -2213.2753 10540.806 -10540.806
|
||||
Loop time of 0.0749841 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
|
||||
1910 1710.5601 -2078.3574 -2078.3574 12757.803 -12757.803
|
||||
1920 1835.7195 -2080.3835 -2080.3835 13164.925 -13164.925
|
||||
1930 1898.9488 -2086.6346 -2086.6346 12737.979 -12737.979
|
||||
1940 1821.2008 -2087.8239 -2087.8239 11845.85 -11845.85
|
||||
1950 1747.4523 -2084.1487 -2084.1487 10859.973 -10859.973
|
||||
1960 1837.3402 -2086.3748 -2086.3748 11955.123 -11955.123
|
||||
1970 1800.5442 -2086.1944 -2086.1944 11390.897 -11390.897
|
||||
1980 1781.0658 -2084.7277 -2084.7277 11612.595 -11612.595
|
||||
1990 1888.7735 -2090.3722 -2090.3722 12064.74 -12064.74
|
||||
2000 1774.4774 -2088.5245 -2088.5245 11977.716 -11977.716
|
||||
Loop time of 0.403559 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1774.4774 -2088.5245 -2088.5245 11977.716 -11977.716
|
||||
1910 1745.4216 -2086.4038 -2086.4038 11788.462 -11788.462
|
||||
1920 1750.1793 -2086.453 -2086.453 12053.602 -12053.602
|
||||
1930 1744.5431 -2085.7408 -2085.7408 12066.016 -12066.016
|
||||
1940 1741.0435 -2085.0883 -2085.0883 11478.678 -11478.678
|
||||
1950 1794.5224 -2088.1241 -2088.1241 10863.736 -10863.736
|
||||
1960 1758.7026 -2085.2218 -2085.2218 11203.404 -11203.404
|
||||
1970 1768.7224 -2085.3092 -2085.3092 11657.077 -11657.077
|
||||
1980 1811.3753 -2087.4961 -2087.4961 11091.279 -11091.279
|
||||
1990 1747.8981 -2082.6727 -2082.6727 11548.445 -11548.445
|
||||
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
|
||||
Loop time of 0.403449 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
|
||||
2019 1755.9915 -2213.3066 -2213.3066 8674.2556 -8674.2556
|
||||
Loop time of 0.0886271 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
|
||||
2010 1761.1094 -2082.1317 -2082.1317 11084.246 -11084.246
|
||||
2020 1744.6823 -2080.26 -2080.26 11524.056 -11524.056
|
||||
2030 1808.8206 -2083.6502 -2083.6502 11971.904 -11971.904
|
||||
2040 1829.9048 -2084.1883 -2084.1883 12142.306 -12142.306
|
||||
2050 1836.4413 -2083.8244 -2083.8244 12001.056 -12001.056
|
||||
2060 1781.8854 -2079.486 -2079.486 11768.476 -11768.476
|
||||
2070 1794.7673 -2079.6173 -2079.6173 12166.543 -12166.543
|
||||
2080 1873.1739 -2084.0683 -2084.0683 12126.602 -12126.602
|
||||
2090 1821.6532 -2080.0204 -2080.0204 12255.663 -12255.663
|
||||
2100 1802.2063 -2078.1614 -2078.1614 11727.78 -11727.78
|
||||
Loop time of 0.405431 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1802.2063 -2078.1614 -2078.1614 11727.78 -11727.78
|
||||
2119 1802.2063 -2213.2929 -2213.2929 8991.4741 -8991.4741
|
||||
Loop time of 0.0735719 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1802.2063 -2082.9637 -2082.9637 11520.819 -11520.819
|
||||
2110 1793.1593 -2081.8009 -2081.8009 11125.958 -11125.958
|
||||
2120 1754.5303 -2078.6831 -2078.6831 11793.164 -11793.164
|
||||
2130 1786.5596 -2080.1874 -2080.1874 11778.309 -11778.309
|
||||
2140 1817.4038 -2081.5833 -2081.5833 12754.803 -12754.803
|
||||
2150 1860.3499 -2083.7984 -2083.7984 13352.499 -13352.499
|
||||
2160 1855.8568 -2082.9459 -2082.9459 13288.364 -13288.364
|
||||
2170 1842.645 -2081.6082 -2081.6082 12420.723 -12420.723
|
||||
2180 1798.1901 -2078.2551 -2078.2551 12701.879 -12701.879
|
||||
2190 1850.2207 -2081.2903 -2081.2903 12735.397 -12735.397
|
||||
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
|
||||
Loop time of 0.40466 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
|
||||
2219 1855.7827 -2213.3068 -2213.3068 9361.4835 -9361.4835
|
||||
Loop time of 0.084995 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
|
||||
2210 1695.2731 -2082.804 -2082.804 12630.321 -12630.321
|
||||
2220 1800.3325 -2082.439 -2082.439 12850.891 -12850.891
|
||||
2230 1770.4518 -2080.0844 -2080.0844 12724.119 -12724.119
|
||||
2240 1806.8299 -2080.0756 -2080.0756 12814.992 -12814.992
|
||||
2250 1912.2973 -2087.0341 -2087.0341 13273.364 -13273.364
|
||||
2260 1741.8142 -2082.7771 -2082.7771 11373.1 -11373.1
|
||||
2270 1791.5148 -2081.7326 -2081.7326 11674.374 -11674.374
|
||||
2280 1809.6684 -2081.8344 -2081.8344 12620.287 -12620.287
|
||||
2290 1801.0314 -2081.3547 -2081.3547 12248.713 -12248.713
|
||||
2300 1828.8191 -2082.6771 -2082.6771 12396.637 -12396.637
|
||||
Loop time of 0.405195 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1828.8191 -2082.6771 -2082.6771 12396.637 -12396.637
|
||||
2210 1852.3889 -2083.6639 -2083.6639 13257.91 -13257.91
|
||||
2220 1861.8897 -2083.7723 -2083.7723 13370.054 -13370.054
|
||||
2230 1788.0538 -2078.4361 -2078.4361 13998.855 -13998.855
|
||||
2240 1794.212 -2078.3662 -2078.3662 13775.655 -13775.655
|
||||
2250 1866.778 -2082.65 -2082.65 13506.462 -13506.462
|
||||
2260 1839.2432 -2080.3603 -2080.3603 13172.468 -13172.468
|
||||
2270 1839.9435 -2079.9745 -2079.9745 14361.753 -14361.753
|
||||
2280 1887.7781 -2082.7306 -2082.7306 14552.554 -14552.554
|
||||
2290 1925.7098 -2084.9175 -2084.9175 14519.907 -14519.907
|
||||
2300 1916.0079 -2084.1046 -2084.1046 14584.913 -14584.913
|
||||
Loop time of 0.404936 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1916.0079 -2084.1046 -2084.1046 14584.913 -14584.913
|
||||
2319 1916.0079 -2213.2993 -2213.2993 9773.1171 -9773.1171
|
||||
Loop time of 0.088567 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1916.0079 -2088.3257 -2088.3257 13764.179 -13764.179
|
||||
2310 1814.5886 -2081.586 -2081.586 14763.224 -14763.224
|
||||
2320 1875.0182 -2085.6036 -2085.6036 14365.334 -14365.334
|
||||
2330 1859.2579 -2084.6751 -2084.6751 13654.954 -13654.954
|
||||
2340 1774.0363 -2079.2509 -2079.2509 12594.742 -12594.742
|
||||
2350 1753.4548 -2078.1016 -2078.1016 12122.001 -12122.001
|
||||
2360 1688.1782 -2073.9515 -2073.9515 10903.365 -10903.365
|
||||
2370 1699.8238 -2074.7632 -2074.7632 10769.884 -10769.884
|
||||
2380 1806.129 -2081.7078 -2081.7078 11357.625 -11357.625
|
||||
2390 1837.812 -2083.7012 -2083.7012 13519.308 -13519.308
|
||||
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
|
||||
Loop time of 0.405483 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
|
||||
2417 1826.2652 -2213.3092 -2213.3092 9155.6156 -9155.6156
|
||||
Loop time of 0.069629 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
|
||||
2410 1765.7942 -2081.0768 -2081.0768 12933.963 -12933.963
|
||||
2420 1824.4274 -2082.5842 -2082.5842 13311.919 -13311.919
|
||||
2430 1880.4116 -2087.8123 -2087.8123 12328.175 -12328.175
|
||||
2440 1720.9864 -2082.5145 -2082.5145 12731.77 -12731.77
|
||||
2450 1806.7242 -2082.7946 -2082.7946 12945.304 -12945.304
|
||||
2460 1831.3683 -2084.6693 -2084.6693 13773.335 -13773.335
|
||||
2470 1818.9364 -2085.7078 -2085.7078 13027.028 -13027.028
|
||||
2480 1822.7531 -2086.9924 -2086.9924 12394.215 -12394.215
|
||||
2490 1776.8696 -2085.2206 -2085.2206 12737.989 -12737.989
|
||||
2500 1851.6152 -2088.3462 -2088.3462 12516.663 -12516.663
|
||||
Loop time of 0.402492 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1851.6152 -2088.3462 -2088.3462 12516.663 -12516.663
|
||||
2410 1786.5123 -2083.7928 -2083.7928 12797.716 -12797.716
|
||||
2420 1780.159 -2083.1059 -2083.1059 13333.963 -13333.963
|
||||
2430 1765.7236 -2081.8298 -2081.8298 13096.054 -13096.054
|
||||
2440 1746.165 -2080.1478 -2080.1478 12767.858 -12767.858
|
||||
2450 1827.0178 -2084.9985 -2084.9985 12818.323 -12818.323
|
||||
2460 1848.5558 -2085.9208 -2085.9208 12742.955 -12742.955
|
||||
2470 1705.6862 -2076.0101 -2076.0101 13465.144 -13465.144
|
||||
2480 1755.6215 -2078.7318 -2078.7318 12536.565 -12536.565
|
||||
2490 1899.8246 -2087.5597 -2087.5597 12201.591 -12201.591
|
||||
2500 1793.6778 -2079.9054 -2079.9054 13211.504 -13211.504
|
||||
Loop time of 0.404193 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1793.6778 -2079.9054 -2079.9054 13211.504 -13211.504
|
||||
2519 1793.6778 -2213.2913 -2213.2913 8942.3029 -8942.3029
|
||||
Loop time of 0.0842662 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1793.6778 -2085.5282 -2085.5282 13329.786 -13329.786
|
||||
2510 1813.0407 -2086.1987 -2086.1987 13104.609 -13104.609
|
||||
2520 1787.2892 -2083.8682 -2083.8682 13292.371 -13292.371
|
||||
2530 1809.8629 -2084.7137 -2084.7137 12551.343 -12551.343
|
||||
2540 1805.5762 -2083.7605 -2083.7605 13063.749 -13063.749
|
||||
2550 1793.2104 -2082.2809 -2082.2809 12744.592 -12744.592
|
||||
2560 1770.3168 -2080.0819 -2080.0819 11764.673 -11764.673
|
||||
2570 1790.0827 -2080.6602 -2080.6602 11962.803 -11962.803
|
||||
2580 1819.1303 -2081.8151 -2081.8151 12532.765 -12532.765
|
||||
2590 1824.7175 -2081.4349 -2081.4349 13202.784 -13202.784
|
||||
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
|
||||
Loop time of 0.40211 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
|
||||
2618 1825.2987 -2213.3059 -2213.3059 9150.7731 -9150.7731
|
||||
Loop time of 0.0760348 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
|
||||
2610 1784.9821 -2080.6813 -2080.6813 12985.059 -12985.059
|
||||
2620 1843.7523 -2082.8626 -2082.8626 12889.055 -12889.055
|
||||
2630 1800.4269 -2082.209 -2082.209 13818.476 -13818.476
|
||||
2640 1839.5397 -2084.1465 -2084.1465 13399.821 -13399.821
|
||||
2650 1821.0879 -2084.8907 -2084.8907 13328.045 -13328.045
|
||||
2660 1789.0961 -2083.5551 -2083.5551 12582.728 -12582.728
|
||||
2670 1783.3233 -2081.837 -2081.837 12501.936 -12501.936
|
||||
2680 1951.4454 -2091.2365 -2091.2365 12332.666 -12332.666
|
||||
2690 1713.8438 -2085.0703 -2085.0703 10952.772 -10952.772
|
||||
2700 1754.4056 -2081.5244 -2081.5244 10044.432 -10044.432
|
||||
Loop time of 0.400073 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1754.4056 -2081.5244 -2081.5244 10044.432 -10044.432
|
||||
2610 1751.1104 -2080.7397 -2080.7397 9944.2439 -9944.2439
|
||||
2620 1793.1869 -2082.8983 -2082.8983 10283.032 -10283.032
|
||||
2630 1753.7841 -2079.6747 -2079.6747 9864.1828 -9864.1828
|
||||
2640 1634.5724 -2071.1529 -2071.1529 9893.7968 -9893.7968
|
||||
2650 1767.151 -2079.1178 -2079.1178 10547.214 -10547.214
|
||||
2660 1871.7471 -2085.1534 -2085.1534 12009.968 -12009.968
|
||||
2670 1821.4368 -2081.0824 -2081.0824 14019.852 -14019.852
|
||||
2680 1871.8392 -2083.7726 -2083.7726 14367.625 -14367.625
|
||||
2690 1959.1372 -2089.0439 -2089.0439 12166.14 -12166.14
|
||||
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
|
||||
Loop time of 0.403463 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
|
||||
2721 1828.2882 -2213.3285 -2213.3285 9173.7894 -9173.7894
|
||||
Loop time of 0.0975671 on 1 procs for 21 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
|
||||
2710 1816.4004 -2079.1813 -2079.1813 11823.058 -11823.058
|
||||
2720 1877.706 -2083.108 -2083.108 10556.298 -10556.298
|
||||
2730 1775.5997 -2076.3317 -2076.3317 11741.929 -11741.929
|
||||
2740 1755.1843 -2074.9343 -2074.9343 12585.733 -12585.733
|
||||
2750 1864.4172 -2082.0747 -2082.0747 11527.238 -11527.238
|
||||
2760 1792.1277 -2077.2833 -2077.2833 11836.835 -11836.835
|
||||
2770 1748.8951 -2074.4154 -2074.4154 11324.664 -11324.664
|
||||
2780 1835.5108 -2080.0744 -2080.0744 10942.566 -10942.566
|
||||
2790 1851.8779 -2081.1448 -2081.1448 11080.974 -11080.974
|
||||
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
|
||||
Loop time of 0.406304 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
|
||||
2818 1747.4946 -2213.2785 -2213.2785 8613.9615 -8613.9615
|
||||
Loop time of 0.076628 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
|
||||
2810 1863.2903 -2081.9222 -2081.9222 12267.805 -12267.805
|
||||
2820 1914.2959 -2085.354 -2085.354 13681.201 -13681.201
|
||||
2830 1858.6704 -2081.8678 -2081.8678 14955.854 -14955.854
|
||||
2840 1919.1063 -2086.1193 -2086.1193 13785.748 -13785.748
|
||||
2850 1961.8598 -2089.3537 -2089.3537 12806.759 -12806.759
|
||||
2860 1791.6941 -2078.6502 -2078.6502 12300.141 -12300.141
|
||||
2870 1706.8756 -2073.4991 -2073.4991 11049.969 -11049.969
|
||||
2880 1761.9399 -2077.4437 -2077.4437 10260.512 -10260.512
|
||||
2890 1746.8886 -2076.6825 -2076.6825 10092.346 -10092.346
|
||||
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
|
||||
Loop time of 0.405212 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
|
||||
2917 1672.4156 -2213.2396 -2213.2396 8097.4138 -8097.4138
|
||||
Loop time of 0.070478 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
|
||||
2910 1777.2823 -2078.8099 -2078.8099 11179.362 -11179.362
|
||||
2920 1855.0223 -2083.8989 -2083.8989 11882.495 -11882.495
|
||||
2930 1822.0838 -2081.7366 -2081.7366 13823.043 -13823.043
|
||||
2940 1895.6335 -2086.6487 -2086.6487 14884.575 -14884.575
|
||||
2950 1981.0864 -2092.5002 -2092.5002 14084.26 -14084.26
|
||||
2960 1845.9932 -2083.9972 -2083.9972 12386.166 -12386.166
|
||||
2970 1761.7427 -2078.8941 -2078.8941 11938.071 -11938.071
|
||||
2980 1795.2713 -2081.5266 -2081.5266 11328.682 -11328.682
|
||||
2990 1732.1529 -2077.755 -2077.755 11706.457 -11706.457
|
||||
3000 1671.6507 -2074.0434 -2074.0434 11937.414 -11937.414
|
||||
Loop time of 0.405487 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1671.6507 -2074.0434 -2074.0434 11937.414 -11937.414
|
||||
3018 1671.6507 -2213.2792 -2213.2792 8092.9613 -8092.9613
|
||||
Loop time of 0.07939 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1671.6507 -2080.3808 -2080.3808 12813.976 -12813.976
|
||||
Loop time of 13.0158 on 1 procs for 18 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 2.81364 (21.6171)
|
||||
Dynamics time (%) = 8.09516 (62.1948)
|
||||
Quench time (%) = 1.61517 (12.4093)
|
||||
Other time (%) = 0.269654 (2.07174)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13428 ave 13428 max 13428 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13428
|
||||
Ave neighs/atom = 26.2779
|
||||
Neighbor list builds = 96
|
||||
Dangerous builds = 0
|
||||
Reference in New Issue
Block a user