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ATC version 2.0, date: Aug22

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10659 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones
2013-08-23 00:14:37 +00:00
parent dddbef699d
commit 31b31f0a6a
77 changed files with 3976 additions and 3876 deletions
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198
examples/USER/atc/hardy/consistency.screen
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@ -33,7 +33,7 @@ Memory usage per processor = 2.95316 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8156.16 0 -8156.16 -0.027860375
1 0 -8156.16 0 -8156.16 -0.027860375
Loop time of 0.00973231 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00696796 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -44,11 +44,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.01703e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00784999 (80.6591)
Pair time (%) = 0.00637144 (91.4391)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0015716 (16.1482)
Comm time (%) = 0.000308394 (4.42589)
Outpt time (%) = 0 (0)
Other time (%) = 0.000310719 (3.19266)
Other time (%) = 0.000288129 (4.13505)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -94,13 +94,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
1 -8156.16 0 -0.027860375 57.84 21.69 21.69
2 -8156.16 0 -0.027860375 57.84 21.69 21.69
Loop time of 0.0224192 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0233231 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00236547 (10.5511)
Pair time (%) = 0.00238651 (10.2324)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000138164 (0.616273)
Outpt time (%) = 8.2016e-05 (0.365829)
Other time (%) = 0.0198336 (88.4668)
Comm time (%) = 0.00014317 (0.613858)
Outpt time (%) = 9.87649e-05 (0.423465)
Other time (%) = 0.0206946 (88.7303)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -132,7 +132,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
2 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
Loop time of 0.00779516 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00727284 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -143,11 +143,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 2.98234e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00677353 (86.8941)
Pair time (%) = 0.00662339 (91.0702)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000651658 (8.35978)
Comm time (%) = 0.000318348 (4.37722)
Outpt time (%) = 0 (0)
Other time (%) = 0.000369966 (4.7461)
Other time (%) = 0.000331104 (4.55261)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -170,13 +170,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
4 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
Loop time of 0.0254943 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0257035 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00227147 (8.90972)
Pair time (%) = 0.00234318 (9.11616)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000140369 (0.550589)
Outpt time (%) = 0.000540197 (2.11889)
Other time (%) = 0.0225423 (88.4208)
Comm time (%) = 0.000141978 (0.552368)
Outpt time (%) = 0.000524282 (2.03973)
Other time (%) = 0.0226941 (88.2917)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -204,7 +204,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
4 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
Loop time of 0.00767231 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0075146 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -215,11 +215,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 5.59136e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00672829 (87.6958)
Pair time (%) = 0.00662279 (88.1324)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000635147 (8.27843)
Comm time (%) = 0.000576019 (7.66534)
Outpt time (%) = 0 (0)
Other time (%) = 0.000308871 (4.02579)
Other time (%) = 0.000315785 (4.20229)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -242,13 +242,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
6 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
Loop time of 0.0249624 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0261716 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00229007 (9.17407)
Pair time (%) = 0.00231564 (8.84793)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000144899 (0.580468)
Outpt time (%) = 0.000527978 (2.11509)
Other time (%) = 0.0219995 (88.1304)
Comm time (%) = 0.000177503 (0.678227)
Outpt time (%) = 0.000515521 (1.96977)
Other time (%) = 0.0231629 (88.5041)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -276,7 +276,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
6 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
Loop time of 0.00724286 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00717211 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -287,11 +287,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 5.37209e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.006616 (91.3451)
Pair time (%) = 0.00664228 (92.6127)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000389993 (5.38452)
Comm time (%) = 0.000295341 (4.11791)
Outpt time (%) = 0 (0)
Other time (%) = 0.000236869 (3.27038)
Other time (%) = 0.000234485 (3.2694)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -314,13 +314,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
8 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
Loop time of 0.027277 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0259736 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00239098 (8.76556)
Pair time (%) = 0.0022732 (8.75199)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000282943 (1.0373)
Outpt time (%) = 0.000542581 (1.98915)
Other time (%) = 0.0240605 (88.208)
Comm time (%) = 0.000138521 (0.533316)
Outpt time (%) = 0.000501454 (1.93063)
Other time (%) = 0.0230604 (88.7841)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -348,7 +348,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
8 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
Loop time of 0.00754726 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00711405 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -359,11 +359,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.66235e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00672936 (89.163)
Pair time (%) = 0.00653666 (91.8838)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000488639 (6.47439)
Comm time (%) = 0.000351727 (4.94412)
Outpt time (%) = 0 (0)
Other time (%) = 0.000329256 (4.36259)
Other time (%) = 0.000225663 (3.17208)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -386,13 +386,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
10 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
Loop time of 0.0287197 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0247894 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00233817 (8.14136)
Pair time (%) = 0.00224578 (9.05945)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000192523 (0.670353)
Outpt time (%) = 0.000528574 (1.84046)
Other time (%) = 0.0256604 (89.3478)
Comm time (%) = 0.000118434 (0.477763)
Outpt time (%) = 0.000524759 (2.11687)
Other time (%) = 0.0219004 (88.3459)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -420,7 +420,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
10 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
Loop time of 0.00744414 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00708145 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -431,11 +431,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.31436e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00671303 (90.1787)
Pair time (%) = 0.0065791 (92.9061)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000428855 (5.76098)
Comm time (%) = 0.00027436 (3.87435)
Outpt time (%) = 0 (0)
Other time (%) = 0.000302255 (4.06031)
Other time (%) = 0.000227988 (3.21951)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -458,13 +458,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
12 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
Loop time of 0.308466 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0249755 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0311977 (10.1138)
Pair time (%) = 0.00227624 (9.11388)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0343861 (11.1474)
Outpt time (%) = 0.0491735 (15.9413)
Other time (%) = 0.193709 (62.7974)
Comm time (%) = 0.000126183 (0.505226)
Outpt time (%) = 0.000506043 (2.02616)
Other time (%) = 0.0220671 (88.3547)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -492,7 +492,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
12 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
Loop time of 0.00747323 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00717849 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -503,11 +503,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.52208e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00677121 (90.6062)
Pair time (%) = 0.00664055 (92.5063)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000414908 (5.55192)
Comm time (%) = 0.000303626 (4.22967)
Outpt time (%) = 0 (0)
Other time (%) = 0.000287116 (3.84192)
Other time (%) = 0.000234306 (3.264)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -530,13 +530,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
14 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
Loop time of 0.0306832 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0250416 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00234276 (7.63533)
Pair time (%) = 0.00230002 (9.1848)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000187993 (0.612691)
Outpt time (%) = 0.000547528 (1.78446)
Other time (%) = 0.0276049 (89.9675)
Comm time (%) = 0.000139475 (0.556972)
Outpt time (%) = 0.000503659 (2.01129)
Other time (%) = 0.0220985 (88.2469)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -564,7 +564,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
14 -8155.467 0 -9531.6689 58.246097 21.69 21.69
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
Loop time of 0.00750625 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00722677 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -575,11 +575,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.54584e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00679874 (90.5744)
Pair time (%) = 0.00668418 (92.4921)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000403047 (5.36948)
Comm time (%) = 0.000296295 (4.09996)
Outpt time (%) = 0 (0)
Other time (%) = 0.000304461 (4.05609)
Other time (%) = 0.000246286 (3.40798)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -602,13 +602,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
16 -8155.467 0 -9531.6689 58.246097 21.69 21.69
Loop time of 0.0308598 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0255631 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0024218 (7.84775)
Pair time (%) = 0.00230122 (9.00211)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000192165 (0.622705)
Outpt time (%) = 0.000563025 (1.82446)
Other time (%) = 0.0276828 (89.7051)
Comm time (%) = 0.000134051 (0.524393)
Outpt time (%) = 0.000522494 (2.04394)
Other time (%) = 0.0226053 (88.4295)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -636,7 +636,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
16 -8155.2553 0 -10867.404 58.304343 21.69 21.69
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
Loop time of 0.00752676 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00715876 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -647,11 +647,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.39728e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00678545 (90.1511)
Pair time (%) = 0.00665361 (92.9436)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000427306 (5.67716)
Comm time (%) = 0.000285268 (3.98488)
Outpt time (%) = 0 (0)
Other time (%) = 0.000313997 (4.17175)
Other time (%) = 0.000219882 (3.0715)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -674,13 +674,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
18 -8155.2553 0 -10867.404 58.304343 21.69 21.69
Loop time of 0.0314673 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0250992 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00241476 (7.67388)
Pair time (%) = 0.00226486 (9.02362)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00022167 (0.704444)
Outpt time (%) = 0.000598013 (1.90043)
Other time (%) = 0.0282329 (89.7213)
Comm time (%) = 0.000118792 (0.47329)
Outpt time (%) = 0.000547945 (2.18312)
Other time (%) = 0.0221676 (88.32)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -708,7 +708,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
18 -8155.0156 0 -12196.682 58.362647 21.69 21.69
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
Loop time of 0.00763154 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0075621 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -719,11 +719,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.13116e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00686592 (89.9677)
Pair time (%) = 0.00667149 (88.2227)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00043267 (5.6695)
Comm time (%) = 0.000599205 (7.9238)
Outpt time (%) = 0 (0)
Other time (%) = 0.000332952 (4.36284)
Other time (%) = 0.000291407 (3.85352)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -746,13 +746,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
20 -8155.0156 0 -12196.682 58.362647 21.69 21.69
Loop time of 0.0306571 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0248332 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00236905 (7.72757)
Pair time (%) = 0.00226468 (9.11956)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00019753 (0.644321)
Outpt time (%) = 0.000554502 (1.80873)
Other time (%) = 0.027536 (89.8194)
Comm time (%) = 0.000156224 (0.629092)
Outpt time (%) = 0.000511289 (2.05889)
Other time (%) = 0.021901 (88.1925)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -780,7 +780,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
20 -8154.7478 0 -13519.498 58.42101 21.69 21.69
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
Loop time of 0.00764942 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00733399 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -791,11 +791,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.77318e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00679928 (88.8862)
Pair time (%) = 0.00667453 (91.0081)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000468373 (6.12299)
Comm time (%) = 0.000404775 (5.51916)
Outpt time (%) = 0 (0)
Other time (%) = 0.000381768 (4.99081)
Other time (%) = 0.000254691 (3.47274)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -818,13 +818,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
22 -8154.7478 0 -13519.498 58.42101 21.69 21.69
Loop time of 0.0665491 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0251675 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00234801 (3.52823)
Pair time (%) = 0.00228101 (9.06333)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000183225 (0.275323)
Outpt time (%) = 0.000528991 (0.794889)
Other time (%) = 0.0634888 (95.4016)
Comm time (%) = 0.000118852 (0.472243)
Outpt time (%) = 0.000566065 (2.24919)
Other time (%) = 0.0222015 (88.2152)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0