USER-DPD: update example input and output (see commits 3faa57 and eff7238)
This commit is contained in:
Tim Mattox
@ -37,7 +37,7 @@ timestep 0.001
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pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
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pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
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pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00
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pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00
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pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00
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pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00
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fix 1 all shardlow
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fix 1 all shardlow
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fix 2 all nve
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fix 2 all nve
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@ -48,7 +48,7 @@ timestep 0.001
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pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
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pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
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pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00
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pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00
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pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00
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pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00
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fix 1 all shardlow
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fix 1 all shardlow
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fix 2 all nve
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fix 2 all nve
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@ -69,39 +69,51 @@ dump_modify 2 sort id
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run 10
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run 10
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Neighbor list info ...
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Neighbor list info ...
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2 neighbor list requests
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update every 1 steps, delay 10 steps, check yes
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 18
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master list distance cutoff = 18
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ghost atom cutoff = 18
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ghost atom cutoff = 18
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binsize = 9 -> bins = 8 8 5
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binsize = 9, bins = 8 8 5
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Memory usage per processor = 6.52436 Mbytes
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair dpd/fdt/energy, perpetual
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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(2) pair exp6/rx, perpetual, copy from (1)
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pair build: copy
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stencil: none
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bin: none
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(3) fix shardlow, perpetual, ssa
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pair build: half/bin/newton/ssa
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stencil: half/bin/3d/newton/ssa
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bin: ssa
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Memory usage per processor = 8.39564 Mbytes
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Step Temp Press Volume PotEng KinEng c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4]
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Step Temp Press Volume PotEng KinEng c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4]
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0 2065.00000000 1368.17463335 179834.51777865 0.00000000 230.35385810 3841.42393279 3841.42393279 0.00000000 7682.84786557 2065.00000000
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0 2065.00000000 1368.17463335 179834.51777865 0.00000000 230.35385810 0.00000000 7682.84786557 0.00000000 7682.84786557 2065.00000000
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1 2064.93210437 1368.12964881 179834.51777865 0.00000000 230.34628424 3841.42393279 3841.43150665 0.00000000 7682.85543943 2065.20275230
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1 2064.93210437 1368.12964881 179834.51777865 0.00000000 230.34628424 0.00000000 7682.85543943 0.00000000 7682.85543943 2065.20275230
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2 2067.82089565 1370.04362990 179834.51777865 -0.00000000 230.66853326 3841.42393279 3841.10925763 0.00000000 7682.53319042 2065.32453473
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2 2067.82089565 1370.04362990 179834.51777865 -0.00000000 230.66853326 0.00000000 7682.53319042 0.00000000 7682.53319042 2065.32453473
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3 2070.45225169 1371.78704616 179834.51777865 -0.00000000 230.96206499 3841.42393279 3840.81572590 0.00000000 7682.23965869 2065.45336917
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3 2070.45225169 1371.78704616 179834.51777865 -0.00000000 230.96206499 0.00000000 7682.23965869 0.00000000 7682.23965869 2065.45336917
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4 2075.00241157 1374.80177416 179834.51777865 -0.00000000 231.46964217 3841.42393279 3840.30814872 0.00000000 7681.73208151 2065.52973333
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4 2075.00241157 1374.80177416 179834.51777865 -0.00000000 231.46964217 0.00000000 7681.73208151 0.00000000 7681.73208151 2065.52973333
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5 2073.96509212 1374.11449370 179834.51777865 -0.00000000 231.35392762 3841.42393279 3840.42386327 0.00000000 7681.84779605 2065.76011517
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5 2073.96509212 1374.11449370 179834.51777865 -0.00000000 231.35392762 -0.00000000 7681.84779605 0.00000000 7681.84779605 2065.76011517
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6 2074.26516936 1374.31331117 179834.51777865 -0.00000000 231.38740169 3841.42393279 3840.39038920 0.00000000 7681.81432198 2065.95399323
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6 2074.26516936 1374.31331117 179834.51777865 -0.00000000 231.38740169 -0.00000000 7681.81432198 0.00000000 7681.81432198 2065.95399323
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7 2071.41069700 1372.42206822 179834.51777865 -0.00000000 231.06898100 3841.42393279 3840.70880989 0.00000000 7682.13274267 2066.23407076
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7 2071.41069700 1372.42206822 179834.51777865 -0.00000000 231.06898100 -0.00000000 7682.13274267 0.00000000 7682.13274267 2066.23407076
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8 2071.35844957 1372.38745146 179834.51777865 -0.00000000 231.06315272 3841.42393279 3840.71463817 0.00000000 7682.13857095 2066.43766287
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8 2071.35844957 1372.38745146 179834.51777865 -0.00000000 231.06315272 0.00000000 7682.13857095 0.00000000 7682.13857095 2066.43766287
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9 2071.35676496 1372.38633532 179834.51777865 -0.00000000 231.06296480 3841.42393279 3840.71482609 0.00000000 7682.13875887 2066.64001166
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9 2071.35676496 1372.38633532 179834.51777865 -0.00000000 231.06296480 0.00000000 7682.13875887 0.00000000 7682.13875887 2066.64001166
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10 2066.53172340 1369.18948328 179834.51777865 -0.00000000 230.52472415 3841.42393279 3841.25306673 0.00000000 7682.67699952 2066.97516855
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10 2066.53172340 1369.18948328 179834.51777865 -0.00000000 230.52472415 0.00000000 7682.67699952 0.00000000 7682.67699952 2066.97516855
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Loop time of 0.289778 on 1 procs for 10 steps with 864 atoms
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Loop time of 0.611304 on 1 procs for 10 steps with 864 atoms
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Performance: 2.982 ns/day, 8.049 hours/ns, 34.509 timesteps/s
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Performance: 1.413 ns/day, 16.981 hours/ns, 16.358 timesteps/s
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99.4% CPU use with 1 MPI tasks x no OpenMP threads
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98.2% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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---------------------------------------------------------------
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Pair | 0.16405 | 0.16405 | 0.16405 | 0.0 | 56.61
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Pair | 0.34177 | 0.34177 | 0.34177 | 0.0 | 55.91
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.23
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Comm | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.22
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Output | 0.037718 | 0.037718 | 0.037718 | 0.0 | 13.02
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Output | 0.083583 | 0.083583 | 0.083583 | 0.0 | 13.67
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Modify | 0.087281 | 0.087281 | 0.087281 | 0.0 | 30.12
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Modify | 0.18451 | 0.18451 | 0.18451 | 0.0 | 30.18
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Other | | 7.057e-05 | | | 0.02
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Other | | 0.0001087 | | | 0.02
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Nlocal: 864 ave 864 max 864 min
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Nlocal: 864 ave 864 max 864 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Histogram: 1 0 0 0 0 0 0 0 0 0
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