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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
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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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examples/USER/atc/molecule/water.screen
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@ -66,18 +66,18 @@ Step Temp E_pair E_mol TotEng Press
800 899.87085 -671.8463 565.65986 208.80118 -105587
900 906.34218 -708.2316 826.83201 435.85323 -84326.936
1000 920.33455 -635.04397 592.63924 279.74592 -40120.926
Loop time of 68.499 on 4 procs for 1000 steps with 2709 atoms
Loop time of 65.5694 on 4 procs for 1000 steps with 2709 atoms
Pair time (%) = 54.2221 (79.1575)
Bond time (%) = 0.160618 (0.234482)
Kspce time (%) = 9.82363 (14.3413)
Neigh time (%) = 1.63287 (2.38378)
Comm time (%) = 0.90873 (1.32663)
Outpt time (%) = 0.0148201 (0.0216355)
Other time (%) = 1.73623 (2.53468)
Pair time (%) = 52.5051 (80.0756)
Bond time (%) = 0.14109 (0.215176)
Kspce time (%) = 8.3972 (12.8066)
Neigh time (%) = 1.53506 (2.34113)
Comm time (%) = 0.915804 (1.39669)
Outpt time (%) = 0.0142876 (0.02179)
Other time (%) = 2.06087 (3.14303)
FFT time (% of Kspce) = 2.05532 (20.9222)
FFT Gflps 3d (1d only) = 0.492088 2.80368
FFT time (% of Kspce) = 0.687578 (8.18818)
FFT Gflps 3d (1d only) = 1.47096 3.5009
Nlocal: 677.25 ave 694 max 650 min
Histogram: 1 0 0 0 0 1 0 0 1 1