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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1839 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-05-16 21:57:36 +00:00
parent fc90ae381b
commit 07ed5774a3
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examples/shear/log.shear.21May08.linux.1 Normal file
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LAMMPS (21 May 2008)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
1 by 1 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.98543 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346
50 300 -8237.7876 0 -8184.1576 13746.642 19678.792
75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233
100 300 -8245.8191 0 -8192.189 9038.4055 19770.872
Loop time of 0.467599 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 0.443526 (94.8517)
Neigh time (%) = 0.0121951 (2.60803)
Comm time (%) = 0.00291872 (0.624193)
Outpt time (%) = 0.00022912 (0.0489993)
Other time (%) = 0.00873041 (1.86707)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2122 ave 2122 max 2122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 45975 ave 45975 max 45975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 45975
Ave neighs/atom = 24.0455
Neighbor list builds = 4
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 2.06028 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399
100 300 -8260.7953 0 -8225.0549 3177.3605 19809.773
200 298.50746 -8257.8441 0 -8222.2815 1696.64 19926.446
300 296.80999 -8250.2343 0 -8214.8739 -338.92466 20051.103
400 306.47135 -8245.2265 0 -8208.7151 9.7606112 20134.594
500 298.68843 -8240.244 0 -8204.6599 722.49284 20161.098
600 302.37622 -8230.4652 0 -8194.4417 4007.3859 20279.478
700 300 -8222.0223 0 -8186.2819 6769.4135 20405.698
800 303.21952 -8210.998 0 -8174.874 8152.7988 20510.204
900 297.74338 -8197.2403 0 -8161.7687 10764.828 20634.767
1000 300 -8180.7508 0 -8145.0104 14227.468 20760.551
1100 305.89822 -8166.6544 0 -8130.2113 18078.278 20875.344
1200 295.27459 -8152.0699 0 -8116.8924 21328.094 21001.128
1300 300 -8141.732 0 -8105.9916 22799.705 21115.921
1400 300 -8130.0647 0 -8094.3243 23526.574 21246.59
1500 300 -8125.4387 0 -8089.6983 22002.546 21356.499
1600 300 -8128.9533 0 -8093.2128 18328.671 21485.946
1700 300 -8151.4563 0 -8115.7159 11511.304 21600.74
1800 300 -8160.1502 0 -8124.4098 7547.562 21724.081
1900 309.29943 -8153.7122 0 -8116.8639 8409.7432 21858.414
2000 307.15092 -8160.675 0 -8124.0826 5894.1343 21976.871
2100 308.54207 -8156.5601 0 -8119.802 4916.8536 22095.327
2200 300 -8157.4804 0 -8121.74 2411.8958 22217.448
2300 300 -8162.7297 0 -8126.9893 -128.11671 22334.684
2400 300 -8166.1396 0 -8130.3991 -1504.9194 22459.246
2500 300 -8169.094 0 -8133.3536 -119.96486 22578.925
2600 304.76063 -8162.5898 0 -8126.2822 2246.5398 22714.478
2700 308.04872 -8167.1208 0 -8130.4215 77.151949 22834.156
2800 300 -8167.1381 0 -8131.3977 -2885.907 22951.392
2900 308.65071 -8164.1796 0 -8127.4086 -7537.8706 23075.955
3000 302.42612 -8159.1684 0 -8123.139 -9974.9028 23189.527
Loop time of 14.379 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 13.2702 (92.2892)
Neigh time (%) = 0.67312 (4.68129)
Comm time (%) = 0.0920188 (0.639955)
Outpt time (%) = 0.081636 (0.567746)
Other time (%) = 0.261964 (1.82186)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2104 ave 2104 max 2104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 44986 ave 44986 max 44986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 44986
Ave neighs/atom = 23.5282
Neighbor list builds = 221
Dangerous builds = 0

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LAMMPS (21 May 2008)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
2 by 2 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.88566 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
25 220.91849 -8272.7063 0 -8233.2134 5171.0015 19539.346
50 300 -8239.0761 0 -8185.446 13404.703 19669.87
75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549
100 300 -8250.5856 0 -8196.9555 6735.754 19818.526
Loop time of 0.193502 on 4 procs for 100 steps with 1912 atoms
Pair time (%) = 0.145985 (75.4434)
Neigh time (%) = 0.00310105 (1.60259)
Comm time (%) = 0.03407 (17.607)
Outpt time (%) = 0.0012731 (0.657923)
Other time (%) = 0.00907356 (4.68912)
Nlocal: 478 ave 490 max 468 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 1033.75 ave 1043 max 1021 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs: 11508.8 ave 12218 max 10874 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Total # of neighbors = 46035
Ave neighs/atom = 24.0769
Neighbor list builds = 4
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 1.90439 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 292.46783 -8250.5856 0 -8215.7425 5714.7972 19847.781
100 298.90147 -8254.2464 0 -8218.6368 1673.5647 19875.172
200 292.67105 -8257.6816 0 -8222.8143 597.02209 19851.638
300 304.83817 -8252.3996 0 -8216.0828 -1766.9124 19972.145
400 304.67912 -8245.8917 0 -8209.5938 984.88656 20123.442
500 304.19559 -8240.3464 0 -8204.1061 858.95575 20228.779
600 300 -8228.866 0 -8193.1256 3277.69 20298.36
700 301.21369 -8221.8851 0 -8186.0001 5982.9806 20420.849
800 292.95939 -8207.7529 0 -8172.8512 9954.3357 20536.518
900 301.91087 -8196.792 0 -8160.8239 12198.791 20621.333
1000 304.47104 -8183.7675 0 -8147.4944 16413.662 20759.329
1100 309.51789 -8171.7638 0 -8134.8895 19823.617 20871.68
1200 300 -8162.1479 0 -8126.4075 21358.891 21002.349
1300 306.82902 -8154.9346 0 -8118.3806 19922.78 21112.258
1400 302.84766 -8146.0057 0 -8109.926 20387.683 21245.369
1500 300 -8136.5305 0 -8100.7901 19767.587 21371.153
1600 300 -8133.8687 0 -8098.1282 16820.721 21487.167
1700 300 -8138.1712 0 -8102.4307 13421.303 21603.182
1800 300 -8156.4639 0 -8120.7235 8511.6435 21732.63
1900 300 -8171.1239 0 -8135.3835 5041.7586 21849.865
2000 300 -8163.4848 0 -8127.7444 3694.8641 21970.765
2100 308.72044 -8171.8831 0 -8135.1038 970.54577 22092.885
2200 302.52995 -8169.1085 0 -8133.0666 52.192359 22216.227
2300 300 -8170.9512 0 -8135.2107 -1542.8185 22335.905
2400 300 -8172.0501 0 -8136.3097 -2043.706 22458.025
2500 308.89262 -8175.1797 0 -8138.3798 -3806.7013 22581.367
2600 308.78531 -8173.0575 0 -8136.2705 -3040.4487 22705.93
2700 309.91867 -8169.3099 0 -8132.3878 -3733.9914 22819.502
2800 300 -8170.4846 0 -8134.7442 -3811.1294 22953.834
2900 298.97302 -8165.3476 0 -8129.7295 -4051.2587 23075.955
3000 299.96914 -8161.4805 0 -8125.7437 -2883.9458 23201.739
Loop time of 6.09161 on 4 procs for 3000 steps with 1912 atoms
Pair time (%) = 4.41471 (72.4719)
Neigh time (%) = 0.170875 (2.80508)
Comm time (%) = 1.11289 (18.2692)
Outpt time (%) = 0.104965 (1.7231)
Other time (%) = 0.288174 (4.73068)
Nlocal: 478 ave 512 max 446 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 1006 ave 1055 max 967 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 11265.2 ave 12221 max 10346 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 45061
Ave neighs/atom = 23.5675
Neighbor list builds = 223
Dangerous builds = 0

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LAMMPS (22 Jan 2008)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
1 by 1 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.98543 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346
50 300 -8237.7876 0 -8184.1576 13746.642 19678.792
75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233
100 300 -8245.8191 0 -8192.189 9038.4055 19770.872
Loop time of 0.467166 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 0.443394 (94.9114)
Neigh time (%) = 0.0120709 (2.58386)
Comm time (%) = 0.00285816 (0.611809)
Outpt time (%) = 0.000116348 (0.0249051)
Other time (%) = 0.0087266 (1.86799)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2122 ave 2122 max 2122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 45975 ave 45975 max 45975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 45975
Ave neighs/atom = 24.0455
Neighbor list builds = 4
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 2.06028 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399
100 300 -8263.5777 0 -8227.8373 2795.3643 19788.083
200 295.48797 -8257.8787 0 -8222.6759 2179.0845 19913.732
300 292.48667 -8250.5584 0 -8215.7131 2.9847512 20043.736
400 304.93883 -8245.9033 0 -8209.5745 179.50544 20125.384
500 294.27283 -8241.2854 0 -8206.2272 829.41012 20145.713
600 302.25208 -8230.3821 0 -8194.3734 4273.5024 20285.46
700 300 -8223.3443 0 -8187.6038 6565.4269 20406.893
800 303.62781 -8211.0391 0 -8174.8665 8116.0638 20515.088
900 297.87427 -8197.7869 0 -8162.2997 10317.159 20621.333
1000 300 -8181.081 0 -8145.3406 13621.801 20748.339
1100 307.26338 -8166.9162 0 -8130.3105 17420.976 20877.786
1200 300.29796 -8153.8084 0 -8118.0325 20385.904 20986.474
1300 300 -8147.0071 0 -8111.2667 21178.857 21115.921
1400 300 -8137.1276 0 -8101.3872 21423.889 21246.59
1500 308.75316 -8131.6139 0 -8094.8306 20067.792 21365.047
1600 300 -8133.2906 0 -8097.5501 16682.824 21477.398
1700 308.52741 -8149.3473 0 -8112.5909 11697.908 21599.518
1800 300 -8152.6978 0 -8116.9573 9550.2281 21737.514
1900 308.57591 -8146.2494 0 -8109.4873 9662.4382 21859.635
2000 308.26812 -8146.4139 0 -8109.6884 9661.2057 21976.871
2100 302.17107 -8146.0627 0 -8110.0636 8521.2058 22094.106
2200 305.08447 -8151.7703 0 -8115.4241 4427.9711 22218.669
2300 300 -8166.2097 0 -8130.4693 -1334.8828 22346.896
2400 304.42128 -8165.4861 0 -8129.219 -931.52307 22464.131
2500 291.59698 -8160.1078 0 -8125.3684 2248.0287 22592.358
2600 304.33702 -8161.3244 0 -8125.0673 3566.8213 22704.709
2700 308.4539 -8163.6628 0 -8126.9152 1887.5801 22825.608
2800 309.42404 -8163.7723 0 -8126.9092 -395.06509 22946.507
2900 307.81471 -8165.3682 0 -8128.6967 -3460.652 23077.176
3000 299.7731 -8165.3688 0 -8129.6554 -5437.2745 23191.969
Loop time of 14.364 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 13.2885 (92.5126)
Neigh time (%) = 0.644948 (4.49003)
Comm time (%) = 0.0909958 (0.633499)
Outpt time (%) = 0.0792053 (0.551416)
Other time (%) = 0.260347 (1.8125)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2089 ave 2089 max 2089 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 45088 ave 45088 max 45088 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 45088
Ave neighs/atom = 23.5816
Neighbor list builds = 216
Dangerous builds = 0

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LAMMPS (22 Jan 2008)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
2 by 2 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.88566 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
25 220.91849 -8272.7063 0 -8233.2134 5171.0015 19539.346
50 300 -8239.0761 0 -8185.446 13404.703 19669.87
75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549
100 300 -8250.5856 0 -8196.9555 6735.754 19818.526
Loop time of 0.211954 on 4 procs for 100 steps with 1912 atoms
Pair time (%) = 0.152662 (72.0261)
Neigh time (%) = 0.0030964 (1.46088)
Comm time (%) = 0.0420393 (19.8341)
Outpt time (%) = 0.00200987 (0.948256)
Other time (%) = 0.0121462 (5.7306)
Nlocal: 478 ave 490 max 468 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 1033.75 ave 1043 max 1021 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs: 11508.8 ave 12218 max 10874 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Total # of neighbors = 46035
Ave neighs/atom = 24.0769
Neighbor list builds = 4
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 1.90439 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 292.46783 -8250.5856 0 -8215.7425 5714.7972 19847.781
100 297.48776 -8255.7637 0 -8220.3225 1519.5936 19869.252
200 300 -8259.5191 0 -8223.7786 407.14026 19843.233
300 306.85093 -8252.9546 0 -8216.3979 -1452.8459 19987.791
400 303.87074 -8246.296 0 -8210.0945 1276.3308 20128.061
500 299.00581 -8241.6473 0 -8206.0253 943.44685 20226.281
600 300 -8228.0773 0 -8192.3369 3740.0009 20307.41
700 302.55478 -8222.4773 0 -8186.4325 6034.1752 20412.441
800 291.55934 -8208.4477 0 -8173.7129 9870.4071 20534.96
900 300.04405 -8197.8106 0 -8162.0649 11858.874 20635.988
1000 303.4363 -8185.1721 0 -8149.0223 15860.089 20755.666
1100 300 -8172.7372 0 -8136.9967 19064.863 20868.017
1200 300 -8163.6948 0 -8127.9543 20503.74 20997.464
1300 300 -8157.774 0 -8122.0336 19017.48 21108.594
1400 301.23169 -8148.1245 0 -8112.2373 19838.433 21245.369
1500 300 -8137.0376 0 -8101.2972 19618.234 21361.383
1600 300 -8129.5673 0 -8093.8269 17832.316 21493.274
1700 300 -8131.9086 0 -8096.1682 15651.56 21609.288
1800 300 -8154.2629 0 -8118.5225 9602.8973 21725.302
1900 300 -8166.6747 0 -8130.9342 7079.4166 21855.971
2000 297.56913 -8164.1963 0 -8128.7455 6008.7168 21970.765
2100 307.18117 -8162.4989 0 -8125.903 5339.1594 22100.212
2200 307.91443 -8165.8526 0 -8129.1693 4903.917 22218.669
2300 307.29809 -8166.6561 0 -8130.0463 4057.1866 22343.232
2400 306.14212 -8165.725 0 -8129.2529 4381.5236 22462.91
2500 306.62123 -8166.8443 0 -8130.3151 2924.8251 22583.809
2600 300 -8166.6003 0 -8130.8598 2179.9998 22701.045
2700 309.89171 -8168.2224 0 -8131.3035 3044.4626 22836.599
2800 305.74412 -8166.2652 0 -8129.8404 1099.7498 22952.613
2900 301.2671 -8170.7739 0 -8134.8825 -2699.4417 23073.512
3000 300 -8171.8299 0 -8136.0895 -3656.4591 23189.527
Loop time of 6.35133 on 4 procs for 3000 steps with 1912 atoms
Pair time (%) = 4.57768 (72.0743)
Neigh time (%) = 0.167127 (2.63138)
Comm time (%) = 1.18119 (18.5976)
Outpt time (%) = 0.113077 (1.78037)
Other time (%) = 0.312252 (4.91633)
Nlocal: 478 ave 508 max 449 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 1006.75 ave 1064 max 959 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 11284 ave 12171 max 10415 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Total # of neighbors = 45136
Ave neighs/atom = 23.6067
Neighbor list builds = 216
Dangerous builds = 0

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LAMMPS (21 May 2008)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
1 by 1 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
region void cylinder z 8 3.535534 2.5 INF INF
delete_atoms region void
Deleted 204 atoms, new total = 1708
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.96813 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346
50 300 -7292.2273 0 -7246.508 7558.4629 19680.84
75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503
100 300 -7297.4174 0 -7251.698 1627.881 19767.928
Loop time of 0.404765 on 1 procs for 100 steps with 1708 atoms
Pair time (%) = 0.383371 (94.7145)
Neigh time (%) = 0.0106142 (2.6223)
Comm time (%) = 0.00265503 (0.655943)
Outpt time (%) = 0.000173807 (0.0429402)
Other time (%) = 0.00795102 (1.96435)
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1898 ave 1898 max 1898 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 39444 ave 39444 max 39444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39444
Ave neighs/atom = 23.0937
Neighbor list builds = 4
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 2.03328 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704
100 290.32156 -7309.73 0 -7280.2463 -5963.004 19831.09
200 290.76236 -7306.4805 0 -7276.952 -7421.6375 19919.327
300 293.25821 -7304.1086 0 -7274.3267 -11013.42 20035.976
400 293.84766 -7299.0985 0 -7269.2567 -7886.1633 20097.992
500 291.74499 -7299.9751 0 -7270.3468 -5636.1333 20137.736
600 303.46664 -7291.5162 0 -7260.6975 -1010.2257 20269.626
700 300 -7287.9569 0 -7257.4903 -2205.2748 20391.564
800 300 -7280.4222 0 -7249.9555 -2876.2467 20512.915
900 292.92463 -7272.7361 0 -7242.9881 -1776.974 20633.545
1000 307.93499 -7265.1866 0 -7233.9141 -1238.6225 20750.781
1100 300.17079 -7260.1229 0 -7229.6389 -1843.002 20881.45
1200 302.06128 -7255.9277 0 -7225.2517 -1889.3058 21004.792
1300 300 -7259.2664 0 -7228.7998 -3186.0907 21111.036
1400 300 -7265.444 0 -7234.9774 -6109.5646 21244.148
1500 308.79162 -7271.0073 0 -7239.6478 -6107.0978 21361.383
1600 300 -7275.2324 0 -7244.7658 -8519.8045 21492.052
1700 309.22602 -7278.5756 0 -7247.172 -13752.852 21610.509
1800 300 -7284.3068 0 -7253.8402 -14337.648 21720.418
1900 299.75827 -7283.413 0 -7252.9709 -14463.157 21846.202
2000 297.70312 -7274.9007 0 -7244.6674 -20480.857 21978.092
2100 304.09482 -7269.8328 0 -7238.9503 -19791.258 22092.885
2200 299.66443 -7269.2566 0 -7238.8241 -16602.972 22216.227
2300 299.27231 -7268.2781 0 -7237.8853 -15847.311 22337.126
2400 300.69324 -7259.5316 0 -7228.9946 -14598.831 22462.91
2500 297.44581 -7258.0006 0 -7227.7934 -17846.994 22581.367
2600 300 -7253.3731 0 -7222.9065 -18557.919 22710.815
2700 305.12651 -7253.1648 0 -7222.1775 -20331.834 22824.387
2800 294.14063 -7249.1464 0 -7219.2748 -17541.566 22952.613
2900 307.30441 -7249.4895 0 -7218.281 -17450.515 23071.07
3000 304.44871 -7244.9559 0 -7214.0374 -15842.46 23199.297
Loop time of 12.4157 on 1 procs for 3000 steps with 1708 atoms
Pair time (%) = 11.4629 (92.3256)
Neigh time (%) = 0.556271 (4.48038)
Comm time (%) = 0.0828254 (0.667103)
Outpt time (%) = 0.0738423 (0.59475)
Other time (%) = 0.239896 (1.9322)
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1879 ave 1879 max 1879 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 38632 ave 38632 max 38632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 38632
Ave neighs/atom = 22.6183
Neighbor list builds = 209
Dangerous builds = 0

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LAMMPS (21 May 2008)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
2 by 2 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
region void cylinder z 8 3.535534 2.5 INF INF
delete_atoms region void
Deleted 204 atoms, new total = 1708
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.87344 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582
50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062
75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777
100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395
Loop time of 0.176328 on 4 procs for 100 steps with 1708 atoms
Pair time (%) = 0.1287 (72.9894)
Neigh time (%) = 0.00338066 (1.91726)
Comm time (%) = 0.033612 (19.0622)
Outpt time (%) = 0.00139475 (0.790998)
Other time (%) = 0.00923985 (5.24016)
Nlocal: 427 ave 435 max 419 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 780.25 ave 792 max 769 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 9878.75 ave 10203 max 9534 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 39515
Ave neighs/atom = 23.1352
Neighbor list builds = 5
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 1.89003 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521
100 309.43345 -7305.7349 0 -7274.3103 -4898.9067 19876.383
200 292.09158 -7308.3924 0 -7278.7289 -9672.4555 19871.139
300 297.20209 -7303.4054 0 -7273.2229 -10458.509 20026.545
400 301.76624 -7298.9615 0 -7268.3155 -8311.9182 20057.341
500 296.6739 -7299.7346 0 -7269.6058 -6648.1941 20142.621
600 301.5451 -7294.6131 0 -7263.9896 -4525.1055 20268.839
700 297.72688 -7285.6963 0 -7255.4605 -1774.5536 20391.147
800 309.01491 -7279.9489 0 -7248.5668 -394.2912 20501.655
900 307.05599 -7273.2334 0 -7242.0502 8.1721666 20633.545
1000 299.45693 -7266.8728 0 -7236.4613 -2338.8876 20759.329
1100 300 -7259.9532 0 -7229.4865 -3092.0664 20875.344
1200 300 -7258.5089 0 -7228.0423 -5092.1152 20997.464
1300 300 -7261.2914 0 -7230.8248 -5743.4972 21124.47
1400 300 -7266.0446 0 -7235.578 -7828.4242 21233.157
1500 307.13101 -7271.165 0 -7239.9741 -11309.87 21360.162
1600 300 -7273.2378 0 -7242.7712 -13366.956 21484.725
1700 301.7588 -7270.2824 0 -7239.6372 -14195.725 21609.288
1800 300 -7271.2595 0 -7240.7929 -11929.424 21736.293
1900 307.50197 -7274.3144 0 -7243.0859 -14024.738 21852.308
2000 300 -7267.9904 0 -7237.5238 -19598.421 21965.88
2100 300.69536 -7264.7536 0 -7234.2163 -20295.562 22090.443
2200 301.08099 -7267.9694 0 -7237.393 -22833.972 22223.554
2300 291.66065 -7261.6554 0 -7232.0357 -23125.705 22343.232
2400 298.88457 -7257.9563 0 -7227.603 -25049.249 22470.237
2500 304.37073 -7253.7601 0 -7222.8496 -25545.14 22589.915
2600 300 -7246.4222 0 -7215.9556 -25051.428 22710.815
2700 300 -7243.8917 0 -7213.4251 -28923.111 22826.829
2800 300 -7239.3939 0 -7208.9273 -28323.168 22958.719
2900 304.87485 -7235.3221 0 -7204.3604 -26726.42 23072.291
3000 300 -7233.1367 0 -7202.6701 -27373.287 23200.518
Loop time of 5.30706 on 4 procs for 3000 steps with 1708 atoms
Pair time (%) = 3.79223 (71.4564)
Neigh time (%) = 0.135778 (2.55845)
Comm time (%) = 0.98511 (18.5623)
Outpt time (%) = 0.097142 (1.83043)
Other time (%) = 0.296796 (5.59247)
Nlocal: 427 ave 441 max 411 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 777.25 ave 826 max 727 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 9559.25 ave 10062 max 9128 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Total # of neighbors = 38237
Ave neighs/atom = 22.387
Neighbor list builds = 210
Dangerous builds = 0

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LAMMPS (22 Jan 2008)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
1 by 1 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
region void cylinder z 8 3.535534 2.5 INF INF
delete_atoms region void
Deleted 204 atoms, new total = 1708
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.96813 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346
50 300 -7292.2273 0 -7246.508 7558.4629 19680.84
75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503
100 300 -7297.4174 0 -7251.698 1627.881 19767.928
Loop time of 0.40687 on 1 procs for 100 steps with 1708 atoms
Pair time (%) = 0.385552 (94.7605)
Neigh time (%) = 0.0105622 (2.59596)
Comm time (%) = 0.00262928 (0.646221)
Outpt time (%) = 0.000127792 (0.0314086)
Other time (%) = 0.0079987 (1.96591)
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1898 ave 1898 max 1898 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 39444 ave 39444 max 39444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39444
Ave neighs/atom = 23.0937
Neighbor list builds = 4
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 2.03328 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704
100 300 -7311.9184 0 -7281.4518 -5944.573 19791.679
200 298.46333 -7306.5409 0 -7276.2304 -6669.0732 19903.341
300 298.05646 -7303.4774 0 -7273.2081 -10334.9 20033.654
400 297.71277 -7298.5998 0 -7268.3655 -7644.8753 20112.791
500 300 -7301.3145 0 -7270.8479 -6327.722 20143.842
600 306.29328 -7291.192 0 -7260.0863 -1482.3063 20281.66
700 308.44794 -7289.4349 0 -7258.1103 -3026.5046 20394.034
800 300 -7282.5733 0 -7252.1067 -3555.2034 20513.867
900 300 -7273.9966 0 -7243.53 -1850.9526 20622.554
1000 300 -7266.6095 0 -7236.1429 -1119.6046 20741.011
1100 301.26482 -7261.9024 0 -7231.3073 -1647.8612 20874.123
1200 299.17066 -7259.2281 0 -7228.8457 -1938.4437 20998.686
1300 300 -7263.9553 0 -7233.4887 -3376.9235 21112.258
1400 300 -7270.1139 0 -7239.6473 -5846.3511 21249.033
1500 307.98903 -7273.6991 0 -7242.4211 -6121.5944 21366.268
1600 300 -7278.9972 0 -7248.5306 -9389.2139 21484.725
1700 300 -7279.8403 0 -7249.3737 -14440.631 21615.394
1800 309.55921 -7284.1875 0 -7252.7501 -14795.954 21727.745
1900 299.29406 -7282.5749 0 -7252.18 -15392.232 21848.644
2000 299.964 -7271.7156 0 -7241.2526 -19451.05 21968.322
2100 308.54552 -7272.2334 0 -7240.8989 -23685.178 22100.212
2200 308.49102 -7271.1314 0 -7239.8025 -20630.136 22219.89
2300 290.31543 -7268.9828 0 -7239.4997 -19028.307 22342.011
2400 299.15433 -7259.7686 0 -7229.3878 -14272.769 22459.246
2500 299.15088 -7260.7963 0 -7230.4159 -14923.448 22576.482
2600 301.27999 -7258.5805 0 -7227.9839 -15706.203 22702.266
2700 307.83121 -7254.9828 0 -7223.7209 -19761.07 22830.493
2800 300 -7254.6086 0 -7224.142 -23849.892 22944.065
2900 303.23126 -7256.0886 0 -7225.2938 -23451.705 23080.84
3000 290.86402 -7255.5292 0 -7225.9904 -20678.136 23202.96
Loop time of 12.3962 on 1 procs for 3000 steps with 1708 atoms
Pair time (%) = 11.4662 (92.4971)
Neigh time (%) = 0.539913 (4.35546)
Comm time (%) = 0.0821109 (0.662385)
Outpt time (%) = 0.0712039 (0.574399)
Other time (%) = 0.23685 (1.91066)
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1882 ave 1882 max 1882 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 38801 ave 38801 max 38801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 38801
Ave neighs/atom = 22.7172
Neighbor list builds = 205
Dangerous builds = 0

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LAMMPS (22 Jan 2008)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
2 by 2 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
region void cylinder z 8 3.535534 2.5 INF INF
delete_atoms region void
Deleted 204 atoms, new total = 1708
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.87344 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582
50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062
75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777
100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395
Loop time of 0.185206 on 4 procs for 100 steps with 1708 atoms
Pair time (%) = 0.134434 (72.5863)
Neigh time (%) = 0.00337529 (1.82245)
Comm time (%) = 0.035861 (19.3627)
Outpt time (%) = 0.00149727 (0.808433)
Other time (%) = 0.0100384 (5.42011)
Nlocal: 427 ave 435 max 419 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 780.25 ave 792 max 769 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 9878.75 ave 10203 max 9534 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 39515
Ave neighs/atom = 23.1352
Neighbor list builds = 5
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 1.89003 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521
100 307.23986 -7307.219 0 -7276.0171 -5006.3499 19862.724
200 300 -7309.7515 0 -7279.2849 -9319.6187 19862.401
300 298.46847 -7303.3937 0 -7273.0826 -9727.416 20012.256
400 298.27255 -7299.2458 0 -7268.9546 -7916.7896 20056.15
500 297.5947 -7299.7495 0 -7269.5271 -6499.9287 20136.515
600 299.11571 -7294.7189 0 -7264.342 -4738.4592 20278.808
700 299.12204 -7285.1912 0 -7254.8138 -1900.5818 20396.287
800 300 -7279.6074 0 -7249.1408 -601.56409 20516.31
900 300 -7272.2062 0 -7241.7396 372.01695 20624.997
1000 297.17814 -7265.7734 0 -7235.5934 -1620.5152 20750.781
1100 300 -7257.7175 0 -7227.2509 -1422.3295 20870.459
1200 300 -7254.9538 0 -7224.4872 -2924.6246 20990.137
1300 300 -7257.9757 0 -7227.5091 -4069.1414 21123.248
1400 300 -7265.0693 0 -7234.6027 -6549.1146 21249.033
1500 305.40659 -7268.4 0 -7237.3844 -9980.0284 21360.162
1600 307.73328 -7272.8967 0 -7241.6447 -12845.156 21479.84
1700 308.89481 -7272.8308 0 -7241.4609 -14742.73 21599.518
1800 301.22537 -7272.7599 0 -7242.1688 -15363.965 21736.293
1900 294.08915 -7269.2219 0 -7239.3555 -17918.885 21854.75
2000 300 -7267.3723 0 -7236.9057 -22110.158 21970.765
2100 303.71749 -7266.6269 0 -7235.7828 -24452.593 22103.876
2200 305.09813 -7260.5568 0 -7229.5724 -22990.432 22219.89
2300 302.38637 -7258.8153 0 -7228.1063 -21646.154 22335.905
2400 305.66165 -7262.3039 0 -7231.2623 -21131.332 22458.025
2500 298.90421 -7257.9905 0 -7227.6352 -21269.206 22592.358
2600 300.16888 -7256.8469 0 -7226.3631 -23698.687 22699.824
2700 296.33302 -7251.3734 0 -7221.2792 -26655.74 22826.829
2800 296.22091 -7248.3427 0 -7218.2599 -30008.453 22947.728
2900 301.32756 -7250.3222 0 -7219.7207 -28370.97 23080.84
3000 300 -7252.9148 0 -7222.4482 -28938.171 23201.739
Loop time of 5.54083 on 4 procs for 3000 steps with 1708 atoms
Pair time (%) = 3.99282 (72.0617)
Neigh time (%) = 0.141571 (2.55505)
Comm time (%) = 1.02782 (18.55)
Outpt time (%) = 0.102889 (1.85692)
Other time (%) = 0.275728 (4.9763)
Nlocal: 427 ave 441 max 415 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 784 ave 845 max 718 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 9597.25 ave 10151 max 9269 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Total # of neighbors = 38389
Ave neighs/atom = 22.476
Neighbor list builds = 211
Dangerous builds = 0