update gauss/cut log files with up-to-date compile.
This commit is contained in:
Axel Kohlmeyer
@ -1,4 +1,4 @@
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LAMMPS (23 May 2010-ICMS)
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LAMMPS (29 May 2010-ICMS)
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# Ionic surfactant system: S12S
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units lj
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@ -115,38 +115,38 @@ TotEng = 9.9401 KinEng = 1.4996 Temp = 1.0000
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PotEng = 8.4405 E_bond = 0.0036 E_angle = 0.1237
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E_dihed = 0.3185 E_impro = 0.0000 E_vdwl = 8.0100
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E_coul = -0.0127 E_long = -0.0025 Press = 0.4086
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---------------- Step 500 ----- CPU = 0.9109 (sec) ----------------
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---------------- Step 500 ----- CPU = 0.8959 (sec) ----------------
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TotEng = 2.7534 KinEng = 1.4930 Temp = 0.9956
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PotEng = 1.2604 E_bond = 0.4577 E_angle = 0.3876
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E_dihed = 0.4193 E_impro = 0.0000 E_vdwl = -0.0025
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E_coul = 0.0004 E_long = -0.0021 Press = 0.0065
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---------------- Step 1000 ----- CPU = 1.8131 (sec) ----------------
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---------------- Step 1000 ----- CPU = 1.7805 (sec) ----------------
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TotEng = 2.7370 KinEng = 1.4592 Temp = 0.9731
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PotEng = 1.2778 E_bond = 0.4499 E_angle = 0.3944
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E_dihed = 0.4387 E_impro = 0.0000 E_vdwl = -0.0032
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E_coul = 0.0004 E_long = -0.0023 Press = 0.0181
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---------------- Step 1500 ----- CPU = 2.7148 (sec) ----------------
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---------------- Step 1500 ----- CPU = 2.6646 (sec) ----------------
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TotEng = 2.8177 KinEng = 1.4932 Temp = 0.9957
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PotEng = 1.3245 E_bond = 0.4712 E_angle = 0.3840
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E_dihed = 0.4761 E_impro = 0.0000 E_vdwl = -0.0048
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E_coul = 0.0002 E_long = -0.0024 Press = 0.0038
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---------------- Step 2000 ----- CPU = 3.6333 (sec) ----------------
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---------------- Step 2000 ----- CPU = 3.5558 (sec) ----------------
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TotEng = 2.8437 KinEng = 1.5229 Temp = 1.0155
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PotEng = 1.3208 E_bond = 0.4463 E_angle = 0.3939
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E_dihed = 0.4881 E_impro = 0.0000 E_vdwl = -0.0051
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E_coul = 0.0002 E_long = -0.0027 Press = -0.0019
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Loop time of 3.63338 on 8 procs for 2000 steps with 4200 atoms
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Loop time of 3.55581 on 8 procs for 2000 steps with 4200 atoms
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Pair time (%) = 0.0612392 (1.68546)
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Bond time (%) = 0.543258 (14.9518)
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Kspce time (%) = 2.71026 (74.5933)
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Neigh time (%) = 0.0148887 (0.409774)
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Comm time (%) = 0.205347 (5.65167)
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Outpt time (%) = 0.000271857 (0.00748219)
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Other time (%) = 0.098118 (2.70046)
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Pair time (%) = 0.0632039 (1.77749)
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Bond time (%) = 0.476678 (13.4056)
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Kspce time (%) = 2.72102 (76.5234)
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Neigh time (%) = 0.0150739 (0.423923)
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Comm time (%) = 0.181821 (5.11335)
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Outpt time (%) = 0.000227511 (0.00639829)
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Other time (%) = 0.0977791 (2.74984)
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FFT time (% of Kspce) = 2.09799 (77.4091)
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FFT Gflps 3d (1d only) = 5.25259 11.027
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FFT time (% of Kspce) = 1.74338 (64.0706)
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FFT Gflps 3d (1d only) = 6.321 18.2893
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Nlocal: 525 ave 625 max 428 min
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Histogram: 1 1 0 2 0 1 1 1 0 1
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@ -1,4 +1,4 @@
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LAMMPS (27 May 2010-ICMS)
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LAMMPS (29 May 2010-ICMS)
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# Ionic surfactant system: S12S
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units lj
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@ -115,38 +115,38 @@ TotEng = 9.9401 KinEng = 1.4996 Temp = 1.0000
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PotEng = 8.4405 E_bond = 0.0036 E_angle = 0.1237
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E_dihed = 0.3185 E_impro = 0.0000 E_vdwl = 8.0100
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E_coul = -0.0116 E_long = -0.0036 Press = 0.4086
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---------------- Step 500 ----- CPU = 0.4081 (sec) ----------------
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---------------- Step 500 ----- CPU = 0.4093 (sec) ----------------
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TotEng = 2.7881 KinEng = 1.5273 Temp = 1.0184
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PotEng = 1.2608 E_bond = 0.4529 E_angle = 0.3844
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E_dihed = 0.4277 E_impro = 0.0000 E_vdwl = -0.0022
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E_coul = 0.0016 E_long = -0.0035 Press = -0.0027
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---------------- Step 1000 ----- CPU = 0.7943 (sec) ----------------
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---------------- Step 1000 ----- CPU = 0.7942 (sec) ----------------
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TotEng = 2.7685 KinEng = 1.4797 Temp = 0.9867
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PotEng = 1.2888 E_bond = 0.4669 E_angle = 0.3879
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E_dihed = 0.4388 E_impro = 0.0000 E_vdwl = -0.0020
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E_coul = 0.0011 E_long = -0.0038 Press = -0.0003
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---------------- Step 1500 ----- CPU = 1.1773 (sec) ----------------
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---------------- Step 1500 ----- CPU = 1.1749 (sec) ----------------
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TotEng = 2.8092 KinEng = 1.5019 Temp = 1.0015
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PotEng = 1.3073 E_bond = 0.4716 E_angle = 0.3748
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E_dihed = 0.4673 E_impro = 0.0000 E_vdwl = -0.0034
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E_coul = 0.0010 E_long = -0.0039 Press = -0.0056
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---------------- Step 2000 ----- CPU = 1.5597 (sec) ----------------
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---------------- Step 2000 ----- CPU = 1.5555 (sec) ----------------
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TotEng = 2.8481 KinEng = 1.5096 Temp = 1.0066
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PotEng = 1.3386 E_bond = 0.4741 E_angle = 0.3764
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E_dihed = 0.4952 E_impro = 0.0000 E_vdwl = -0.0037
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E_coul = 0.0005 E_long = -0.0040 Press = 0.0018
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Loop time of 1.55979 on 8 procs for 2000 steps with 4200 atoms
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Loop time of 1.55554 on 8 procs for 2000 steps with 4200 atoms
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Pair time (%) = 0.184359 (11.8195)
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Bond time (%) = 0.474714 (30.4345)
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Kspce time (%) = 0.434243 (27.8399)
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Neigh time (%) = 0.0440986 (2.82721)
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Comm time (%) = 0.309093 (19.8164)
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Outpt time (%) = 0.000238895 (0.0153159)
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Other time (%) = 0.113042 (7.24726)
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Pair time (%) = 0.18455 (11.864)
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Bond time (%) = 0.474303 (30.4913)
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Kspce time (%) = 0.429585 (27.6165)
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Neigh time (%) = 0.044606 (2.86756)
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Comm time (%) = 0.310722 (19.9752)
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Outpt time (%) = 0.00022766 (0.0146354)
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Other time (%) = 0.111544 (7.17079)
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FFT time (% of Kspce) = 0.148058 (34.0956)
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FFT Gflps 3d (1d only) = 3.48019 20.7409
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FFT time (% of Kspce) = 0.13485 (31.3906)
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FFT Gflps 3d (1d only) = 3.82108 25.4259
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Nlocal: 525 ave 625 max 427 min
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Histogram: 1 1 0 2 0 1 0 2 0 1
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@ -1,4 +1,4 @@
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LAMMPS (27 May 2010-ICMS)
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LAMMPS (29 May 2010-ICMS)
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# Ionic surfactant system: S12S
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units lj
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@ -10,7 +10,7 @@ read_data data.gauss-diel
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1 = max angles/atom
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1 = max dihedrals/atom
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orthogonal box = (-35 -35 -35) to (35 35 35)
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2 by 2 by 4 processor grid
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2 by 2 by 2 processor grid
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4200 atoms
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3600 bonds
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3300 angles
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@ -20,24 +20,12 @@ read_data data.gauss-diel
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4 = max # of 1-4 neighbors
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6 = max # of special neighbors
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replicate 2 2 2
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orthogonal box = (-35 -35 -35) to (105 105 105)
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2 by 2 by 4 processor grid
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33600 atoms
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28800 bonds
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26400 angles
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24000 dihedrals
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2 = max # of 1-2 neighbors
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2 = max # of 1-3 neighbors
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4 = max # of 1-4 neighbors
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6 = max # of special neighbors
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pair_style hybrid/overlay lj/cut 3.5 coul/long 25.0 gauss/cut 3.4 coul/diel 2.5
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pair_style hybrid/overlay lj/cut 3.5 coul/long 18.0 gauss/cut 3.4 coul/diel 2.5
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pair_modify shift yes
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dielectric 0.4255
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kspace_style pppm/cg 0.0001
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kspace_modify mesh 8 8 8 order 3
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kspace_modify mesh 12 12 12 order 3
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bond_style harmonic
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angle_style harmonic
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@ -101,9 +89,9 @@ timestep 0.002
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reset_timestep 0
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group cions type 4
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2400 atoms in group cions
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300 atoms in group cions
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group sds subtract all cions
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31200 atoms in group sds
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3900 atoms in group sds
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velocity all create 1. 87287 dist gaussian
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@ -119,59 +107,59 @@ thermo 500
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run 2000
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PPPM initialization ...
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G vector = 0.0586025
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grid = 8 8 8
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G vector = 0.109922
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grid = 12 12 12
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stencil order = 3
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RMS precision = 0.00173845
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brick FFT buffer size/proc = 245 32 294
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Memory usage per processor = 12.4676 Mbytes
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RMS precision = 0.000349313
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brick FFT buffer size/proc = 729 288 486
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Memory usage per processor = 5.99733 Mbytes
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---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
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TotEng = 9.9400 KinEng = 1.5000 Temp = 1.0000
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PotEng = 8.4401 E_bond = 0.0036 E_angle = 0.1237
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TotEng = 9.9401 KinEng = 1.4996 Temp = 1.0000
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PotEng = 8.4405 E_bond = 0.0036 E_angle = 0.1237
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E_dihed = 0.3185 E_impro = 0.0000 E_vdwl = 8.0100
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E_coul = -0.0108 E_long = -0.0049 Press = 0.4087
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---------------- Step 500 ----- CPU = 4.0097 (sec) ----------------
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TotEng = 2.7596 KinEng = 1.5031 Temp = 1.0021
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PotEng = 1.2565 E_bond = 0.4635 E_angle = 0.3874
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E_dihed = 0.4104 E_impro = 0.0000 E_vdwl = -0.0024
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E_coul = 0.0023 E_long = -0.0048 Press = -0.0005
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---------------- Step 1000 ----- CPU = 7.7651 (sec) ----------------
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TotEng = 2.7850 KinEng = 1.4884 Temp = 0.9923
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PotEng = 1.2966 E_bond = 0.4684 E_angle = 0.3934
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E_dihed = 0.4408 E_impro = 0.0000 E_vdwl = -0.0035
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E_coul = 0.0022 E_long = -0.0048 Press = -0.0010
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---------------- Step 1500 ----- CPU = 11.6615 (sec) ----------------
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TotEng = 2.8060 KinEng = 1.4964 Temp = 0.9977
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PotEng = 1.3095 E_bond = 0.4617 E_angle = 0.3892
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E_dihed = 0.4663 E_impro = 0.0000 E_vdwl = -0.0047
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E_coul = 0.0018 E_long = -0.0048 Press = 0.0006
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---------------- Step 2000 ----- CPU = 15.6782 (sec) ----------------
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TotEng = 2.9216 KinEng = 1.5900 Temp = 1.0600
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PotEng = 1.3317 E_bond = 0.4674 E_angle = 0.3898
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E_dihed = 0.4824 E_impro = 0.0000 E_vdwl = -0.0047
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E_coul = 0.0016 E_long = -0.0048 Press = -0.0010
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Loop time of 15.6783 on 16 procs for 2000 steps with 33600 atoms
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E_coul = -0.0116 E_long = -0.0036 Press = 0.4086
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---------------- Step 500 ----- CPU = 0.4101 (sec) ----------------
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TotEng = 2.7881 KinEng = 1.5273 Temp = 1.0184
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PotEng = 1.2608 E_bond = 0.4529 E_angle = 0.3844
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E_dihed = 0.4277 E_impro = 0.0000 E_vdwl = -0.0022
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E_coul = 0.0016 E_long = -0.0035 Press = -0.0027
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---------------- Step 1000 ----- CPU = 0.8034 (sec) ----------------
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TotEng = 2.7685 KinEng = 1.4797 Temp = 0.9867
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PotEng = 1.2888 E_bond = 0.4669 E_angle = 0.3879
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E_dihed = 0.4388 E_impro = 0.0000 E_vdwl = -0.0020
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E_coul = 0.0011 E_long = -0.0038 Press = -0.0003
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---------------- Step 1500 ----- CPU = 1.1954 (sec) ----------------
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TotEng = 2.8092 KinEng = 1.5019 Temp = 1.0015
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PotEng = 1.3073 E_bond = 0.4716 E_angle = 0.3748
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E_dihed = 0.4673 E_impro = 0.0000 E_vdwl = -0.0034
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E_coul = 0.0010 E_long = -0.0039 Press = -0.0056
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---------------- Step 2000 ----- CPU = 1.5852 (sec) ----------------
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TotEng = 2.8481 KinEng = 1.5096 Temp = 1.0066
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PotEng = 1.3386 E_bond = 0.4741 E_angle = 0.3764
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E_dihed = 0.4952 E_impro = 0.0000 E_vdwl = -0.0037
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E_coul = 0.0005 E_long = -0.0040 Press = 0.0018
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Loop time of 1.58526 on 8 procs for 2000 steps with 4200 atoms
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Pair time (%) = 4.09297 (26.106)
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Bond time (%) = 2.73731 (17.4593)
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Kspce time (%) = 2.18252 (13.9207)
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Neigh time (%) = 0.892694 (5.69383)
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Comm time (%) = 4.12164 (26.2889)
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Outpt time (%) = 0.000435576 (0.00277822)
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Other time (%) = 1.65068 (10.5285)
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Pair time (%) = 0.21149 (13.3411)
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Bond time (%) = 0.473857 (29.8915)
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Kspce time (%) = 0.433522 (27.3471)
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Neigh time (%) = 0.0441432 (2.78461)
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Comm time (%) = 0.305519 (19.2725)
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Outpt time (%) = 0.000222921 (0.0140622)
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Other time (%) = 0.116503 (7.34914)
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FFT time (% of Kspce) = 0.146949 (6.73301)
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FFT Gflps 3d (1d only) = 0.869422 17.2861
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FFT time (% of Kspce) = 0.16619 (38.3348)
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FFT Gflps 3d (1d only) = 3.1005 23.9601
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Nlocal: 2100 ave 2143 max 2056 min
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Histogram: 4 3 1 0 0 0 0 1 2 5
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Nghost: 13669.9 ave 13879 max 13474 min
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Histogram: 6 2 0 0 0 0 0 0 5 3
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Neighs: 24862.9 ave 26199 max 23204 min
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Histogram: 2 3 2 1 0 0 0 0 1 7
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Nlocal: 525 ave 625 max 427 min
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Histogram: 1 1 0 2 0 1 0 2 0 1
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Nghost: 4466 ave 4640 max 4345 min
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Histogram: 2 1 0 0 1 2 1 0 0 1
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Neighs: 3141.38 ave 3956 max 2489 min
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Histogram: 1 2 1 1 0 0 0 1 0 2
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Total # of neighbors = 397806
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Ave neighs/atom = 11.8395
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Total # of neighbors = 25131
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Ave neighs/atom = 5.98357
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Ave special neighs/atom = 4.71429
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Neighbor list builds = 19
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Neighbor list builds = 14
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Dangerous builds = 2
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