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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3691 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-01-14 23:33:28 +00:00
parent 4a63d33e56
commit 2e51680815
90 changed files with 5491 additions and 5479 deletions
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LAMMPS (15 Jan 2010)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2d
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 160 atoms
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod 1.0 1.0 1.0
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd id type x y z
thermo 1000
run 50000
Memory usage per processor = 1.79413 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.2012042 0.22081446 0 1.4145111 5.8120719 189.52855
2000 1.0767516 0.25949119 0 1.3295131 6.2939834 189.52855
3000 1.0882149 0.23942976 0 1.3208433 6.3539899 189.52855
4000 1.0569858 0.1912429 0 1.2416226 5.3475152 189.52855
5000 0.90570905 0.30854001 0 1.2085884 6.6222959 189.52855
6000 0.9560783 0.28933182 0 1.2394346 6.3974686 189.52855
7000 0.9242464 0.30430014 0 1.22277 6.3857165 189.52855
8000 1.0058944 0.24953307 0 1.2491406 6.2907977 189.52855
9000 0.98817178 0.23055883 0 1.2125545 5.6871744 189.52855
10000 1.003189 0.20720092 0 1.20412 4.8331985 189.52855
11000 0.99607611 0.21487084 0 1.2047215 5.5943291 189.52855
12000 0.91299135 0.32690597 0 1.2341911 6.6590202 189.52855
13000 1.0146728 0.21791471 0 1.2262458 5.884018 189.52855
14000 0.98640744 0.21750997 0 1.1977524 5.1440533 189.52855
15000 0.92296791 0.30545848 0 1.2226578 6.4052895 189.52855
16000 0.89602594 0.36079164 0 1.2512174 7.2617976 189.52855
17000 0.96576955 0.31662232 0 1.2763558 6.9676453 189.52855
18000 1.0114547 0.24587872 0 1.2510118 5.6157237 189.52855
19000 0.9728287 0.30497742 0 1.2717259 6.1278552 189.52855
20000 0.96401301 0.25984019 0 1.2178281 6.2621213 189.52855
21000 1.0483248 0.19822091 0 1.2399937 5.5754334 189.52855
22000 0.90880098 0.30640691 0 1.2095279 6.6576735 189.52855
23000 0.93193147 0.28718965 0 1.2132965 6.8008149 189.52855
24000 1.0070405 0.2502125 0 1.250959 5.0578769 189.52855
25000 0.96113439 0.33516287 0 1.2902902 6.8932201 189.52855
26000 1.0224641 0.32357446 0 1.3396482 7.0686174 189.52855
27000 1.0142229 0.29840669 0 1.3062907 7.0706592 189.52855
28000 1.0556931 0.2634605 0 1.3125555 6.371212 189.52855
29000 1.0663996 0.21341607 0 1.2731507 5.5057383 189.52855
30000 1.0427043 0.28073588 0 1.3169232 6.7270988 189.52855
31000 1.0933526 0.21881359 0 1.3053328 5.967794 189.52855
32000 1.126287 0.28055813 0 1.3998058 6.4809039 189.52855
33000 1.1386196 0.25485354 0 1.3863568 5.5313197 189.52855
34000 1.0541135 0.25160829 0 1.2991336 6.4758875 189.52855
35000 1.0346118 0.20157374 0 1.2297193 5.5242872 189.52855
36000 1.0220451 0.26528342 0 1.2809407 5.9534973 189.52855
37000 0.94224181 0.27387683 0 1.2102296 5.8226054 189.52855
38000 0.88238291 0.30383521 0 1.1807032 6.8181355 189.52855
39000 0.86616889 0.27526456 0 1.1360199 5.9525996 189.52855
40000 0.92506103 0.21325422 0 1.1325336 5.3828437 189.52855
41000 0.89114199 0.29109788 0 1.1766702 5.5498171 189.52855
42000 0.96125218 0.21212796 0 1.1673723 6.057222 189.52855
43000 0.85046519 0.32977249 0 1.1749223 6.7703961 189.52855
44000 0.89991494 0.25875712 0 1.1530476 5.7430412 189.52855
45000 0.96574851 0.23915005 0 1.1988626 5.7800368 189.52855
46000 0.93946975 0.26210135 0 1.1956994 5.9228334 189.52855
47000 0.95006307 0.27529525 0 1.2194204 5.6874777 189.52855
48000 0.94760079 0.31286559 0 1.2545439 6.8017985 189.52855
49000 1.0201635 0.23370146 0 1.247489 5.7319042 189.52855
50000 1.0180144 0.28088095 0 1.2925328 6.8305962 189.52855
Loop time of 1.79051 on 1 procs for 50000 steps with 160 atoms
Pair time (%) = 0.323282 (18.0553)
Neigh time (%) = 0.192918 (10.7745)
Comm time (%) = 0.0965576 (5.39274)
Outpt time (%) = 0.142875 (7.97957)
Other time (%) = 1.03488 (57.7979)
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 67 ave 67 max 67 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 346 ave 346 max 346 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 346
Ave neighs/atom = 2.1625
Neighbor list builds = 5075
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2d
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 160 atoms
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod 1.0 1.0 1.0
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd id type x y z
thermo 1000
run 50000
Memory usage per processor = 1.78793 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.1697926 0.21325256 0 1.3757339 5.2080616 189.52855
2000 1.0171912 0.29202538 0 1.3028591 6.2516963 189.52855
3000 0.99202333 0.30099879 0 1.286822 7.1377169 189.52855
4000 0.99232557 0.27498873 0 1.2611123 6.0634528 189.52855
5000 0.97745735 0.29346168 0 1.2648099 6.6231602 189.52855
6000 0.96324554 0.2806326 0 1.2378579 6.0791693 189.52855
7000 0.99859204 0.21058692 0 1.2029378 5.312413 189.52855
8000 1.0109566 0.19053005 0 1.1951682 5.114073 189.52855
9000 0.95156948 0.32960966 0 1.2752318 6.5200852 189.52855
10000 1.0191357 0.31557253 0 1.3283386 7.1244854 189.52855
11000 1.1018622 0.26166595 0 1.3566415 6.0071258 189.52855
12000 0.95953724 0.32378335 0 1.2773235 6.5580551 189.52855
13000 0.99604838 0.28112532 0 1.2709484 5.8429234 189.52855
14000 0.98563574 0.26169744 0 1.241173 6.4164311 189.52855
15000 0.92737672 0.33493598 0 1.2565166 6.6062139 189.52855
16000 1.0265957 0.30841831 0 1.3285978 6.1821594 189.52855
17000 1.0505551 0.29047684 0 1.334466 6.4765709 189.52855
18000 1.023749 0.30815214 0 1.3255027 6.4360345 189.52855
19000 1.0622229 0.26746679 0 1.3230508 6.8574883 189.52855
20000 0.99608874 0.28935768 0 1.2792209 6.4973609 189.52855
21000 0.851408 0.40391264 0 1.2499993 7.3912909 189.52855
22000 1.0164398 0.24350199 0 1.253589 5.7972579 189.52855
23000 0.88174953 0.29295782 0 1.1691964 6.28054 189.52855
24000 0.88857525 0.27769473 0 1.1607164 6.4411819 189.52855
25000 0.93768809 0.22811728 0 1.1599448 5.3899741 189.52855
26000 0.98689182 0.20645177 0 1.1871755 6.304808 189.52855
27000 0.98179116 0.2703235 0 1.2459785 6.2078968 189.52855
28000 1.0269935 0.29466654 0 1.3152413 6.4206253 189.52855
29000 1.0485442 0.25103427 0 1.2930251 6.4645081 189.52855
30000 0.94283251 0.3869333 0 1.3238731 7.494888 189.52855
31000 0.99405512 0.30858393 0 1.2964262 6.4172739 189.52855
32000 0.99236928 0.3424265 0 1.3285935 7.4622891 189.52855
33000 1.0723477 0.24935882 0 1.3150043 5.7473008 189.52855
34000 1.1142726 0.30080541 0 1.4081138 6.4037583 189.52855
35000 1.0377685 0.30305798 0 1.3343404 7.1194281 189.52855
36000 0.99340093 0.3114247 0 1.2986169 6.7621457 189.52855
37000 1.0623686 0.24362387 0 1.2993526 6.1676877 189.52855
38000 1.0727155 0.19556814 0 1.2615792 5.7164801 189.52855
39000 0.95660981 0.27991931 0 1.2305503 5.9384139 189.52855
40000 1.0611755 0.22745342 0 1.2819966 5.8644405 189.52855
41000 0.99798506 0.30565396 0 1.2974016 6.0786752 189.52855
42000 1.0261809 0.26455733 0 1.2843246 6.6582389 189.52855
43000 0.96690073 0.33481938 0 1.295677 7.2952636 189.52855
44000 0.91890823 0.37133726 0 1.2845023 7.2841845 189.52855
45000 0.97823835 0.25991358 0 1.2320379 6.9803708 189.52855
46000 0.957586 0.30322255 0 1.2548236 6.6780288 189.52855
47000 1.0532859 0.25967875 0 1.3063816 6.5790682 189.52855
48000 0.98878313 0.32923921 0 1.3118424 7.1378002 189.52855
49000 1.0119155 0.31647641 0 1.3220674 6.6329322 189.52855
50000 1.0016572 0.28615666 0 1.2815535 6.477088 189.52855
Loop time of 21.3013 on 4 procs for 50000 steps with 160 atoms
Pair time (%) = 0.125165 (0.587594)
Neigh time (%) = 0.0708507 (0.332612)
Comm time (%) = 13.716 (64.3903)
Outpt time (%) = 0.371456 (1.74382)
Other time (%) = 7.01785 (32.9457)
Nlocal: 40 ave 43 max 37 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 36.25 ave 39 max 33 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Neighs: 86.75 ave 95 max 80 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 347
Ave neighs/atom = 2.16875
Neighbor list builds = 5073
Dangerous builds = 0

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LAMMPS (7 Jul 2009)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2d
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 160 atoms
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod 1.0 1.0 1.0
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd id type x y z
thermo 1000
run 50000
Memory usage per processor = 1.79413 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.201216 0.22081306 0 1.4145215 5.812072 189.52855
2000 1.1053634 0.34245325 0 1.4409081 7.2538039 189.52855
3000 1.0369584 0.33062855 0 1.361106 6.660302 189.52855
4000 1.0763793 0.2937252 0 1.3633772 6.8420884 189.52855
5000 0.99089378 0.28590111 0 1.2706018 6.429982 189.52855
6000 1.0307968 0.23016743 0 1.2545218 5.5964388 189.52855
7000 0.88642282 0.28517029 0 1.166053 6.0559882 189.52855
8000 0.95680641 0.19899612 0 1.1498225 4.9970284 189.52855
9000 0.82948739 0.23322237 0 1.0575255 6.1567415 189.52855
10000 0.8669664 0.21075772 0 1.0723056 5.530127 189.52855
11000 0.82083041 0.23243452 0 1.0481347 5.755917 189.52855
12000 0.87146711 0.19031553 0 1.056336 4.9189315 189.52855
13000 0.87563025 0.23281315 0 1.1029707 5.3535722 189.52855
14000 0.93356309 0.21105622 0 1.1387845 5.522022 189.52855
15000 0.90866689 0.25933437 0 1.1623221 6.0137405 189.52855
16000 1.0336736 0.24068668 0 1.2678999 6.0482803 189.52855
17000 1.0277848 0.25504818 0 1.2764093 6.2722003 189.52855
18000 1.0364869 0.26178553 0 1.2917944 5.7429124 189.52855
19000 0.94527034 0.38926601 0 1.3286284 6.5023984 189.52855
20000 1.0274028 0.31347493 0 1.3344564 7.0482764 189.52855
21000 1.1191047 0.25917341 0 1.3712837 5.6562822 189.52855
22000 1.0422655 0.34401979 0 1.3797711 6.3526729 189.52855
23000 1.0321083 0.29206781 0 1.3177254 6.2154608 189.52855
24000 1.0244771 0.32519735 0 1.3432715 6.6907816 189.52855
25000 1.0657586 0.33274044 0 1.3918381 6.8894346 189.52855
26000 1.1356479 0.23644778 0 1.3649979 5.4008811 189.52855
27000 1.0630847 0.28714545 0 1.3435858 6.648475 189.52855
28000 1.0803365 0.27113962 0 1.344724 6.7677826 189.52855
29000 1.1410108 0.20529094 0 1.3391704 5.982283 189.52855
30000 1.1917679 0.23409944 0 1.4184188 5.6963971 189.52855
31000 1.0831878 0.36265238 0 1.4390702 7.2461956 189.52855
32000 1.1345617 0.287766 0 1.4152367 6.4520365 189.52855
33000 0.99110806 0.36761581 0 1.3525294 7.1366759 189.52855
34000 1.078312 0.27340897 0 1.3449816 6.3911521 189.52855
35000 0.99660085 0.36948608 0 1.3598582 7.5812397 189.52855
36000 1.0144204 0.34392112 0 1.3520014 7.5639539 189.52855
37000 0.98694344 0.28582689 0 1.2666019 6.6959949 189.52855
38000 1.0024714 0.27282321 0 1.2690291 6.6264321 189.52855
39000 0.97207374 0.25235501 0 1.2183533 6.4007459 189.52855
40000 0.92812395 0.269067 0 1.1913902 6.3556929 189.52855
41000 0.97149408 0.279107 0 1.2445292 6.0646852 189.52855
42000 1.0134876 0.25321709 0 1.2603704 5.6813022 189.52855
43000 0.92625362 0.25866794 0 1.1791325 5.5152806 189.52855
44000 0.97786941 0.20193469 0 1.1736924 5.2346171 189.52855
45000 0.92077813 0.20916856 0 1.1241918 5.3582525 189.52855
46000 0.98568366 0.21767436 0 1.1971975 5.0698867 189.52855
47000 0.98658256 0.24457963 0 1.224996 5.5310436 189.52855
48000 1.0444714 0.24354858 0 1.281492 5.167352 189.52855
49000 1.0009963 0.28263617 0 1.2773762 6.3125521 189.52855
50000 1.0897606 0.2494605 0 1.3324101 6.4210283 189.52855
Loop time of 1.66824 on 1 procs for 50000 steps with 160 atoms
Pair time (%) = 0.332488 (19.9305)
Neigh time (%) = 0.190315 (11.4081)
Comm time (%) = 0.0995145 (5.96525)
Outpt time (%) = 0.030127 (1.80592)
Other time (%) = 1.01579 (60.8902)
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 61 ave 61 max 61 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 361 ave 361 max 361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 361
Ave neighs/atom = 2.25625
Neighbor list builds = 5054
Dangerous builds = 0

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LAMMPS (7 Jul 2009)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2d
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 160 atoms
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod 1.0 1.0 1.0
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd id type x y z
thermo 1000
run 50000
Memory usage per processor = 1.78793 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.1697926 0.21325256 0 1.3757339 5.2080616 189.52855
2000 1.0171912 0.29202538 0 1.3028591 6.2516963 189.52855
3000 0.99202333 0.30099879 0 1.286822 7.1377169 189.52855
4000 0.99232557 0.27498873 0 1.2611123 6.0634528 189.52855
5000 0.97745735 0.29346168 0 1.2648099 6.6231602 189.52855
6000 0.96324554 0.2806326 0 1.2378579 6.0791693 189.52855
7000 0.99859204 0.21058692 0 1.2029378 5.312413 189.52855
8000 1.0109566 0.19053005 0 1.1951682 5.114073 189.52855
9000 0.95156948 0.32960966 0 1.2752318 6.5200852 189.52855
10000 1.0191357 0.31557253 0 1.3283386 7.1244854 189.52855
11000 1.1018622 0.26166595 0 1.3566415 6.0071258 189.52855
12000 0.95953724 0.32378335 0 1.2773235 6.5580551 189.52855
13000 0.99604838 0.28112532 0 1.2709484 5.8429234 189.52855
14000 0.98563574 0.26169744 0 1.241173 6.4164311 189.52855
15000 0.92737672 0.33493597 0 1.2565166 6.6062138 189.52855
16000 0.95376077 0.33825777 0 1.2860575 7.4237304 189.52855
17000 1.1011389 0.22545271 0 1.3197095 5.7483214 189.52855
18000 0.99936019 0.34579596 0 1.3389102 6.5986774 189.52855
19000 1.0385827 0.34139906 0 1.3734906 7.3725224 189.52855
20000 1.0863768 0.25973407 0 1.3393211 5.719117 189.52855
21000 1.0292233 0.27151556 0 1.2943062 6.2598972 189.52855
22000 0.99429804 0.27141639 0 1.2595001 6.5580982 189.52855
23000 0.94958875 0.21465821 0 1.158312 5.8037305 189.52855
24000 0.88642624 0.20417299 0 1.0850591 5.4317389 189.52855
25000 0.91450961 0.1677748 0 1.0765687 4.817349 189.52855
26000 0.91751663 0.21347568 0 1.1252578 5.2020404 189.52855
27000 0.92235414 0.2743999 0 1.1909893 5.9318744 189.52855
28000 1.0147496 0.21738239 0 1.2257898 5.4243143 189.52855
29000 1.0423796 0.2177307 0 1.2535955 5.9015198 189.52855
30000 1.0918894 0.27418042 0 1.3592455 6.1376946 189.52855
31000 1.0808038 0.34889063 0 1.4229394 6.7579123 189.52855
32000 1.0621686 0.3810462 0 1.4365762 7.6754676 189.52855
33000 1.2846684 0.24383496 0 1.5204741 6.0921751 189.52855
34000 1.1516823 0.36346499 0 1.5079493 7.3192421 189.52855
35000 1.1268604 0.35725077 0 1.4770683 7.0260174 189.52855
36000 1.1843072 0.23214387 0 1.4090491 5.4136742 189.52855
37000 1.0516345 0.32002698 0 1.3650888 6.7995753 189.52855
38000 1.0383111 0.25289855 0 1.2847202 6.0240848 189.52855
39000 0.98462749 0.28564014 0 1.2641137 6.3777186 189.52855
40000 0.87538476 0.36557837 0 1.235492 6.8848323 189.52855
41000 0.98587871 0.26116271 0 1.2408797 6.4161684 189.52855
42000 0.97791927 0.27694735 0 1.2487546 6.3307714 189.52855
43000 0.99292488 0.23856305 0 1.2252821 5.6251966 189.52855
44000 0.84382228 0.3336851 0 1.1722335 6.706324 189.52855
45000 0.97000203 0.24195557 0 1.2058951 5.9593224 189.52855
46000 0.93260381 0.29811871 0 1.2248937 6.2647019 189.52855
47000 0.98928475 0.24566783 0 1.2287695 5.6042505 189.52855
48000 1.0089185 0.2711447 0 1.2737574 6.3042831 189.52855
49000 1.0584424 0.28195041 0 1.3337776 6.5027698 189.52855
50000 1.0404332 0.28577101 0 1.3197015 6.2419453 189.52855
Loop time of 20.5387 on 4 procs for 50000 steps with 160 atoms
Pair time (%) = 0.128073 (0.623569)
Neigh time (%) = 0.0713443 (0.347365)
Comm time (%) = 13.5524 (65.9848)
Outpt time (%) = 0.0713268 (0.34728)
Other time (%) = 6.71553 (32.697)
Nlocal: 40 ave 41 max 39 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 38 ave 39 max 36 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 88.25 ave 92 max 84 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Total # of neighbors = 353
Ave neighs/atom = 2.20625
Neighbor list builds = 5077
Dangerous builds = 0