mirror of https://github.com/lammps/lammps.git
update logfiles for balance examples
This commit is contained in:
Axel Kohlmeyer
parent
77e7362168
commit
c428088554
|
|
@ -0,0 +1,242 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.000778913 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
|
||||
|
||||
special_bonds lj/coul 0 1 1
|
||||
0 = max # of 1-2 neighbors
|
||||
1 = max # of special neighbors
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
6 = max # of 1-2 neighbors
|
||||
6 = max # of special neighbors
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
comm_modify cutoff 10.0 # because bonds stretch a long ways
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 10
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.167 | 5.177 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -2.2032569 3.1039469 2 1.0193906
|
||||
100 27.623422 -6.228166 2.6542136 1.0803324 1.0027701
|
||||
200 33.35302 -15.746749 3.2018248 1.1246537 1.0027701
|
||||
300 39.17734 -24.1557 4.9116986 1.1468144 1.0027701
|
||||
400 41.660701 -27.615203 8.6214678 1.2077562 1.0027701
|
||||
500 37.154935 -24.096954 3.2656298 1.2243767 1.0083102
|
||||
600 35.062196 -21.527799 2.3688444 1.1800554 1.0027701
|
||||
700 36.962955 -22.265373 3.0233424 1.1800554 1.0083102
|
||||
800 38.514356 -24.625735 5.2876402 1.2077562 1.0027701
|
||||
900 37.840168 -24.069158 4.443617 1.2022161 1.0083102
|
||||
1000 36.429396 -23.978878 7.2603394 1.1966759 1.0027701
|
||||
1100 34.75827 -22.743232 6.6304628 1.1745152 1.0083102
|
||||
1200 31.057199 -21.46544 3.7869701 1.1634349 1.0083102
|
||||
1300 33.127345 -22.426161 5.824726 1.0858726 1.0027701
|
||||
1400 31.678654 -21.604473 3.2219261 1.0360111 1.0083102
|
||||
1500 28.345212 -18.030807 0.93335223 1.1191136 1.0027701
|
||||
1600 26.031412 -15.389052 0.82549542 1.1080332 1.0027701
|
||||
1700 25.082832 -13.48625 1.0006592 1.0858726 1.0027701
|
||||
1800 25.673875 -13.965883 0.54607043 1.0692521 1.0027701
|
||||
1900 26.530842 -13.979318 2.0285449 1.1024931 1.0027701
|
||||
2000 25.910771 -14.244515 1.9592232 1.1191136 1.0027701
|
||||
2100 28.505636 -16.220559 1.7154775 1.1191136 1.0027701
|
||||
2200 28.142753 -15.564302 2.9946076 1.1135734 1.0027701
|
||||
2300 26.606225 -13.734442 1.4589278 1.0083102 1.0083102
|
||||
2400 25.664988 -12.389759 1.3450183 1.0360111 1.0027701
|
||||
2500 25.145328 -11.815173 0.48162788 1.0360111 1.0027701
|
||||
2600 26.654868 -13.916929 2.8361012 1.0581717 1.0083102
|
||||
2700 27.3758 -15.495452 4.1206412 1.0360111 1.0027701
|
||||
2800 23.60864 -14.520038 1.8948923 1.0193906 1.0027701
|
||||
2900 20.604557 -12.901121 0.17526991 1.0138504 1.0027701
|
||||
3000 20.852473 -12.756946 -0.44987285 1.0360111 1.0027701
|
||||
3100 21.934986 -12.797691 0.76186765 1.0415512 1.0027701
|
||||
3200 23.293263 -12.368233 0.021937309 1.0526316 1.0027701
|
||||
3300 22.091492 -10.88605 0.013006632 1.0415512 1.0083102
|
||||
3400 23.535429 -10.937804 2.0738989 1.0360111 1.0027701
|
||||
3500 24.503573 -12.202994 1.126785 1.0581717 1.0027701
|
||||
3600 23.54503 -12.745709 0.39022194 1.0858726 1.0027701
|
||||
3700 22.658187 -10.986188 -0.18869692 1.0692521 1.0027701
|
||||
3800 21.282045 -9.7879088 -0.061253454 1.0193906 1.0027701
|
||||
3900 20.571754 -9.1157993 -1.0178917 1.0526316 1.0027701
|
||||
4000 23.779702 -10.230328 1.0778525 1.0581717 1.0083102
|
||||
4100 23.675854 -10.63724 0.59402249 1.0415512 1.0027701
|
||||
4200 24.058963 -11.89505 0.3866378 1.0526316 1.0027701
|
||||
4300 22.683721 -11.358978 1.8269036 1.0470914 1.0083102
|
||||
4400 23.002345 -11.081443 0.4529456 1.0415512 1.0027701
|
||||
4500 21.984542 -10.233276 -0.60718244 1.0415512 1.0083102
|
||||
4600 22.079237 -9.979061 0.53013572 1.0415512 1.0027701
|
||||
4700 22.336961 -10.323583 -0.37512832 1.0249307 1.0027701
|
||||
4800 23.351699 -10.143724 0.95694397 1.0470914 1.0027701
|
||||
4900 23.643954 -10.687354 1.6062522 1.0858726 1.0083102
|
||||
5000 25.158132 -11.532398 1.3083639 1.0914127 1.0027701
|
||||
5100 23.755521 -10.978548 0.60587307 1.0470914 1.0027701
|
||||
5200 21.842692 -10.443216 -0.41185899 1.0637119 1.0027701
|
||||
5300 22.828066 -10.871114 1.1754353 1.0470914 1.0027701
|
||||
5400 24.883977 -12.39165 0.65101173 1.0470914 1.0027701
|
||||
5500 22.908286 -11.419431 1.4712698 1.0637119 1.0027701
|
||||
5600 22.718634 -12.083974 1.5706808 1.0526316 1.0027701
|
||||
5700 23.080763 -11.464882 1.2979578 1.0304709 1.0083102
|
||||
5800 21.877026 -11.483185 0.279772 1.0360111 1.0027701
|
||||
5900 22.526809 -10.868636 0.37121786 1.0637119 1.0083102
|
||||
6000 22.908857 -10.311118 0.58244569 1.0526316 1.0083102
|
||||
6100 22.399847 -10.222706 0.87875674 1.0858726 1.0027701
|
||||
6200 22.623463 -10.035541 -0.25811274 1.0304709 1.0027701
|
||||
6300 21.518006 -10.017552 -0.98187611 1.0470914 1.0083102
|
||||
6400 21.269816 -11.297716 0.20058535 1.0138504 1.0027701
|
||||
6500 23.362834 -11.263306 0.47670072 1.0692521 1.0027701
|
||||
6600 23.705236 -12.358492 -0.63286237 1.0027701 1.0027701
|
||||
6700 22.410623 -10.849516 0.57027834 1.0581717 1.0083102
|
||||
6800 21.661639 -9.3981379 0.38726515 1.0470914 1.0027701
|
||||
6900 21.856521 -8.8451751 0.053822789 1.0304709 1.0027701
|
||||
7000 21.069495 -8.6443387 -0.10412144 1.0193906 1.0027701
|
||||
7100 22.305494 -10.098469 -0.22662961 1.0581717 1.0027701
|
||||
7200 23.52884 -11.055929 -0.099869868 1.0692521 1.0027701
|
||||
7300 24.042008 -11.411758 2.0528788 1.0415512 1.0027701
|
||||
7400 22.870777 -12.408763 0.33346225 1.0249307 1.0027701
|
||||
7500 21.290152 -10.963058 0.26940112 1.0083102 1.0027701
|
||||
7600 21.702686 -10.36214 0.84057004 1.0083102 1.0027701
|
||||
7700 22.478034 -10.832724 -0.70855164 1.0747922 1.0027701
|
||||
7800 22.856853 -11.161008 -0.88354803 1.0083102 1.0083102
|
||||
7900 22.579842 -10.789899 0.40865274 1.0360111 1.0027701
|
||||
8000 24.364281 -12.116023 -0.44788445 1.0249307 1.0083102
|
||||
8100 22.993409 -10.261331 0.44712215 1.0193906 1.0027701
|
||||
8200 23.006207 -10.723372 1.2357091 1.0415512 1.0083102
|
||||
8300 23.292233 -10.041314 2.143692 1.0581717 1.0027701
|
||||
8400 21.658087 -10.089378 -0.25838681 1.0083102 1.0027701
|
||||
8500 23.268456 -10.356603 0.089787317 1.0526316 1.0083102
|
||||
8600 22.572019 -10.32801 0.12320758 1.0526316 1.0027701
|
||||
8700 22.970465 -10.662456 0.57027398 1.0581717 1.0083102
|
||||
8800 23.515552 -10.415842 1.0048598 1.0138504 1.0083102
|
||||
8900 22.733961 -10.343495 0.19917627 1.0360111 1.0083102
|
||||
9000 21.835458 -9.8740971 -1.0653164 1.0193906 1.0027701
|
||||
9100 22.062821 -9.2303832 0.21428267 1.0415512 1.0083102
|
||||
9200 23.020404 -10.321542 -0.48757848 1.0193906 1.0083102
|
||||
9300 22.529362 -9.2916938 0.57056277 1.0415512 1.0027701
|
||||
9400 23.301911 -10.538876 0.80637627 1.0138504 1.0027701
|
||||
9500 21.984286 -9.4754676 -0.19048233 1.0193906 1.0027701
|
||||
9600 23.710224 -10.274983 0.72268146 1.0249307 1.0027701
|
||||
9700 22.317038 -9.3509008 -0.45727658 1.0360111 1.0027701
|
||||
9800 23.41615 -10.026331 -0.45909049 1.0415512 1.0027701
|
||||
9900 22.130299 -11.18528 -0.15359132 1.0747922 1.0027701
|
||||
10000 23.273859 -11.337403 0.4036321 1.0304709 1.0083102
|
||||
Loop time of 1.18289 on 2 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 3652073.393 tau/day, 8453.874 timesteps/s
|
||||
97.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.25191 | 0.25685 | 0.2618 | 1.0 | 21.71
|
||||
Bond | 0.097655 | 0.098332 | 0.099009 | 0.2 | 8.31
|
||||
Neigh | 0.53258 | 0.53993 | 0.54728 | 1.0 | 45.65
|
||||
Comm | 0.13457 | 0.15372 | 0.17288 | 4.9 | 13.00
|
||||
Output | 0.0013587 | 0.0016007 | 0.0018427 | 0.6 | 0.14
|
||||
Modify | 0.074109 | 0.074314 | 0.074518 | 0.1 | 6.28
|
||||
Other | | 0.05813 | | | 4.91
|
||||
|
||||
Nlocal: 180.5 ave 182 max 179 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 172.5 ave 175 max 170 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 1421 ave 1488 max 1354 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 2842
|
||||
Ave neighs/atom = 7.87258
|
||||
Ave special neighs/atom = 5.61773
|
||||
Neighbor list builds = 4884
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
|
|
@ -0,0 +1,242 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.00067687 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
|
||||
|
||||
special_bonds lj/coul 0 1 1
|
||||
0 = max # of 1-2 neighbors
|
||||
1 = max # of special neighbors
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
6 = max # of 1-2 neighbors
|
||||
6 = max # of special neighbors
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
comm_modify cutoff 10.0 # because bonds stretch a long ways
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 10
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.122 | 5.141 | 5.174 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
|
||||
100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102
|
||||
200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906
|
||||
300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906
|
||||
400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102
|
||||
500 37.154928 -24.096946 3.2656177 1.3296399 1.0304709
|
||||
600 35.059873 -21.524223 2.3729526 1.3296399 1.0083102
|
||||
700 36.735117 -22.012675 3.266197 1.3296399 1.0083102
|
||||
800 39.218223 -25.076176 4.7162461 1.4182825 1.0193906
|
||||
900 38.003628 -24.598176 3.4651756 1.4958449 1.0083102
|
||||
1000 37.599298 -25.117714 4.6714491 1.2963989 1.0193906
|
||||
1100 35.587211 -24.476201 4.8766816 1.2077562 1.0083102
|
||||
1200 33.05745 -21.457847 4.7304313 1.2188366 1.0193906
|
||||
1300 35.505899 -20.103017 7.0543469 1.1523546 1.0193906
|
||||
1400 32.687958 -18.411286 2.8022421 1.1523546 1.0083102
|
||||
1500 30.681103 -13.979491 1.5780815 1.1523546 1.0083102
|
||||
1600 28.134276 -12.408217 1.4370834 1.2188366 1.0193906
|
||||
1700 29.150676 -12.486223 1.7118526 1.1745152 1.0083102
|
||||
1800 29.456937 -11.386522 2.0484739 1.1966759 1.0193906
|
||||
1900 28.029998 -11.168436 0.38519481 1.1080332 1.0193906
|
||||
2000 29.476997 -12.337678 1.8878345 1.1523546 1.0083102
|
||||
2100 30.113294 -12.201714 2.8003366 1.1634349 1.0193906
|
||||
2200 31.599067 -13.710787 2.5654923 1.2188366 1.0083102
|
||||
2300 31.333799 -12.269386 1.9573739 1.1412742 1.0193906
|
||||
2400 28.587094 -10.98229 2.090581 1.1745152 1.0083102
|
||||
2500 28.012332 -11.416553 2.3293146 1.1855956 1.0083102
|
||||
2600 28.703189 -13.33369 2.7247345 1.1080332 1.0083102
|
||||
2700 26.933934 -13.546384 0.71447362 1.0415512 1.0304709
|
||||
2800 24.556936 -12.231427 0.012081842 1.0526316 1.0193906
|
||||
2900 24.362943 -10.921093 -0.6063159 1.0858726 1.0193906
|
||||
3000 24.583358 -10.025143 0.35975315 1.0637119 1.0083102
|
||||
3100 26.119046 -10.124317 0.75140102 1.0415512 1.0193906
|
||||
3200 27.665317 -11.418452 0.39942176 1.1301939 1.0083102
|
||||
3300 27.771434 -9.9777413 0.94693011 1.1080332 1.0083102
|
||||
3400 25.692188 -9.9016885 2.2582772 1.0415512 1.0083102
|
||||
3500 27.009276 -10.504438 0.98279258 1.1301939 1.0083102
|
||||
3600 26.082843 -9.4359595 -0.030819747 1.1301939 1.0083102
|
||||
3700 23.956851 -8.4601884 -0.45748969 1.0858726 1.0304709
|
||||
3800 24.92141 -8.3315871 -0.19512647 1.0969529 1.0083102
|
||||
3900 26.048044 -9.6299934 0.40522014 1.0858726 1.0083102
|
||||
4000 26.558961 -10.032084 0.56213613 1.1745152 1.0083102
|
||||
4100 26.949686 -10.133598 1.0140825 1.0747922 1.0083102
|
||||
4200 25.868196 -9.3971859 1.2758465 1.0969529 1.0083102
|
||||
4300 24.563369 -9.5992996 0.17389949 1.1191136 1.0193906
|
||||
4400 24.032818 -10.002668 0.10233743 1.0969529 1.0083102
|
||||
4500 25.281577 -9.948799 0.7590423 1.1523546 1.0083102
|
||||
4600 25.010901 -10.195479 -0.24424931 1.0747922 1.0193906
|
||||
4700 25.062368 -9.2973021 1.1755931 1.0858726 1.0193906
|
||||
4800 25.70912 -8.890895 1.0780397 1.1080332 1.0193906
|
||||
4900 26.027757 -10.205469 1.0644859 1.1080332 1.0083102
|
||||
5000 25.845739 -9.8511049 0.49059257 1.1301939 1.0193906
|
||||
5100 25.614064 -9.0396911 0.40825814 1.0526316 1.0304709
|
||||
5200 25.548135 -9.000613 0.81571441 1.1080332 1.0083102
|
||||
5300 26.592601 -9.2385129 1.4983434 1.0637119 1.0193906
|
||||
5400 26.230779 -9.8226036 1.0072462 1.0858726 1.0083102
|
||||
5500 26.809887 -9.9569954 1.4074968 1.0415512 1.0083102
|
||||
5600 25.722206 -10.240487 -0.5216434 1.0747922 1.0193906
|
||||
5700 24.973866 -9.0820997 0.92104357 1.0193906 1.0083102
|
||||
5800 24.257134 -9.5439897 -0.75290789 1.0858726 1.0083102
|
||||
5900 25.524917 -8.9920216 1.2049479 1.1191136 1.0083102
|
||||
6000 24.816532 -9.5865764 -0.66634446 1.0637119 1.0193906
|
||||
6100 27.034385 -9.4017037 1.0769494 1.0969529 1.0083102
|
||||
6200 24.19144 -8.2292864 0.97913204 1.0415512 1.0193906
|
||||
6300 26.112877 -9.1531212 0.77578963 1.0526316 1.0193906
|
||||
6400 25.820541 -9.9662231 -0.092724413 1.0969529 1.0193906
|
||||
6500 26.181404 -9.5875764 -0.30106405 1.1634349 1.0083102
|
||||
6600 27.770851 -8.8366116 0.94545206 1.0304709 1.0193906
|
||||
6700 26.065489 -9.8223382 0.24640067 1.0526316 1.0193906
|
||||
6800 27.468165 -10.160923 2.7263738 1.0747922 1.0304709
|
||||
6900 27.317955 -10.356911 1.131609 1.0526316 1.0304709
|
||||
7000 26.343789 -9.9153453 1.0385354 1.0858726 1.0193906
|
||||
7100 24.366577 -8.9243936 0.37685043 1.0526316 1.0193906
|
||||
7200 25.570042 -8.9195237 0.44206575 1.0637119 1.0193906
|
||||
7300 24.635046 -8.4524117 -0.20581694 1.0193906 1.0193906
|
||||
7400 27.161863 -7.9885934 1.1323072 1.0858726 1.0193906
|
||||
7500 26.8044 -9.5703931 0.69476535 1.0858726 1.0193906
|
||||
7600 27.381006 -10.702178 -0.20230101 1.0526316 1.0083102
|
||||
7700 26.507406 -9.828117 0.50115907 1.0415512 1.0193906
|
||||
7800 25.945271 -8.9912842 0.89121191 1.0747922 1.0083102
|
||||
7900 24.498681 -7.7193231 -0.63874494 1.0858726 1.0083102
|
||||
8000 24.517408 -7.6046107 -0.91642337 1.0415512 1.0083102
|
||||
8100 26.388387 -8.1883906 0.093136981 1.1080332 1.0193906
|
||||
8200 26.261054 -8.7223732 -0.086859057 1.0747922 1.0083102
|
||||
8300 26.287026 -9.2583895 0.79506804 1.0858726 1.0083102
|
||||
8400 24.691375 -9.0701909 -0.40058151 1.0637119 1.0193906
|
||||
8500 25.390612 -7.9499801 0.59874113 1.1412742 1.0193906
|
||||
8600 26.84383 -8.5520984 0.37618599 1.0637119 1.0083102
|
||||
8700 25.685137 -7.688836 0.035978149 1.0415512 1.0193906
|
||||
8800 26.614591 -9.0444146 0.20671465 1.0193906 1.0083102
|
||||
8900 25.782718 -8.2594705 0.54378816 1.0747922 1.0304709
|
||||
9000 26.026886 -8.6777252 0.25418163 1.1191136 1.0083102
|
||||
9100 27.246916 -9.0307861 1.211131 1.0526316 1.0193906
|
||||
9200 27.282948 -9.180029 -0.0056269613 1.0747922 1.0083102
|
||||
9300 27.029692 -8.7791461 0.35971649 1.0304709 1.0083102
|
||||
9400 26.549013 -7.5083174 0.77607249 1.0969529 1.0193906
|
||||
9500 25.533731 -9.2763668 0.28360762 1.0969529 1.0083102
|
||||
9600 27.997538 -9.2766769 1.6968428 1.0637119 1.0083102
|
||||
9700 26.977436 -9.21372 1.8007256 1.0637119 1.0083102
|
||||
9800 25.547091 -9.1024445 -0.29158273 1.0969529 1.0193906
|
||||
9900 26.378841 -8.7645665 1.0385835 1.1080332 1.0083102
|
||||
10000 26.699368 -8.5450739 0.19591452 1.0526316 1.0193906
|
||||
Loop time of 0.916576 on 4 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 4713193.307 tau/day, 10910.170 timesteps/s
|
||||
92.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10915 | 0.12374 | 0.14167 | 3.5 | 13.50
|
||||
Bond | 0.047075 | 0.049849 | 0.054161 | 1.2 | 5.44
|
||||
Neigh | 0.31176 | 0.3246 | 0.3384 | 1.7 | 35.41
|
||||
Comm | 0.24271 | 0.26717 | 0.30549 | 4.9 | 29.15
|
||||
Output | 0.0017068 | 0.0021075 | 0.0031145 | 1.3 | 0.23
|
||||
Modify | 0.064639 | 0.065705 | 0.067641 | 0.5 | 7.17
|
||||
Other | | 0.08341 | | | 9.10
|
||||
|
||||
Nlocal: 90.25 ave 92 max 89 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Nghost: 248.25 ave 264 max 230 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Neighs: 569.5 ave 657 max 519 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 2278
|
||||
Ave neighs/atom = 6.31025
|
||||
Ave special neighs/atom = 5.61773
|
||||
Neighbor list builds = 4964
|
||||
Dangerous builds = 14
|
||||
Total wall time: 0:00:00
|
||||
|
|
@ -0,0 +1,541 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
|
||||
# careful not to slam into wall too hard
|
||||
|
||||
variable v index 0.3
|
||||
variable w index 0.08
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.000762701 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 0.3 $w 0 sum yes
|
||||
velocity all set 0.3 0.08 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
6 = max # of 1-2 neighbors
|
||||
30 = max # of 1-3 neighbors
|
||||
180 = max # of 1-4 neighbors
|
||||
36 = max # of special neighbors
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 200 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 40000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.079 | 7.108 | 7.137 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 0.57437856 0 0.26099453 2 1.0193906
|
||||
100 0.29756515 0 0.10149401 1.0027701 1.0027701
|
||||
200 0.35394813 0 0.075159099 1.0027701 1.0083102
|
||||
300 0.39245849 0 0.033002384 1.0027701 1.0027701
|
||||
400 0.34078347 0 -0.020825841 1.0083102 1.0027701
|
||||
500 0.35201095 0 -0.062637506 1.0027701 1.0027701
|
||||
600 0.34014717 0 -0.11122965 1.0249307 1.0027701
|
||||
700 0.3323524 0 -0.11598015 1.0083102 1.0027701
|
||||
800 0.35116047 0 -0.096162395 1.0138504 1.0027701
|
||||
900 0.35695352 0 -0.01385176 1.0249307 1.0027701
|
||||
1000 0.36986539 0 0.056772858 1.0027701 1.0027701
|
||||
1100 0.34584644 0 0.084941323 1.0138504 1.0027701
|
||||
1200 0.31921435 0 0.10545078 1.0138504 1.0027701
|
||||
1300 0.32952819 0 0.124902 1.0027701 1.0027701
|
||||
1400 0.34497365 0 0.12662081 1.0138504 1.0027701
|
||||
1500 0.33429243 0 0.096230972 1.0193906 1.0027701
|
||||
1600 0.33765387 0 0.025800542 1.0193906 1.0027701
|
||||
1700 0.35134464 0 -0.04422593 1.0083102 1.0027701
|
||||
1800 0.35003859 0 -0.096745576 1.0083102 1.0083102
|
||||
1900 0.33839618 0 -0.095465943 1.0027701 1.0027701
|
||||
2000 0.33732078 0 -0.094652802 1.0027701 1.0027701
|
||||
2100 0.34552238 0 -0.076729261 1.0083102 1.0027701
|
||||
2200 0.34893142 0 -0.036853228 1.0083102 1.0083102
|
||||
2300 0.35379341 0 0.021124847 1.0193906 1.0027701
|
||||
2400 0.34829744 0 0.09230184 1.0027701 1.0027701
|
||||
2500 0.33038141 0 0.1399855 1.0027701 1.0083102
|
||||
2600 0.30983019 0 0.12754742 1.0083102 1.0027701
|
||||
2700 0.32992561 0 0.10485138 1.0193906 1.0027701
|
||||
2800 0.34604747 0 0.066174138 1.0083102 1.0027701
|
||||
2900 0.3444791 0 0.036590652 1.0083102 1.0083102
|
||||
3000 0.34721342 0 -0.023793368 1.0138504 1.0027701
|
||||
3100 0.33404314 0 -0.08374223 1.0083102 1.0027701
|
||||
3200 0.33019355 0 -0.12715599 1.0083102 1.0027701
|
||||
3300 0.33515177 0 -0.12217394 1.0083102 1.0027701
|
||||
3400 0.33628481 0 -0.070877624 1.0083102 1.0027701
|
||||
3500 0.34257038 0 -0.021612062 1.0027701 1.0027701
|
||||
3600 0.32838009 0 0.030131228 1.0027701 1.0027701
|
||||
3700 0.34462142 0 0.074586378 1.0138504 1.0027701
|
||||
3800 0.30891825 0 0.10605673 1.0138504 1.0027701
|
||||
3900 0.33847951 0 0.13956139 1.0027701 1.0027701
|
||||
4000 0.32952079 0 0.12688129 1.0027701 1.0027701
|
||||
4100 0.32646772 0 0.081089042 1.0083102 1.0027701
|
||||
4200 0.35399503 0 0.013422873 1.0027701 1.0027701
|
||||
4300 0.33154914 0 -0.050919508 1.0027701 1.0083102
|
||||
4400 0.34113556 0 -0.083171 1.0249307 1.0027701
|
||||
4500 0.32651708 0 -0.1063133 1.0193906 1.0027701
|
||||
4600 0.34359609 0 -0.1076395 1.0027701 1.0027701
|
||||
4700 0.34973537 0 -0.088231606 1.0138504 1.0027701
|
||||
4800 0.35198515 0 -0.020901044 1.0027701 1.0027701
|
||||
4900 0.35187284 0 0.043645941 1.0193906 1.0027701
|
||||
5000 0.34887336 0 0.095698609 1.0027701 1.0027701
|
||||
5100 0.30308163 0 0.11649328 1.0138504 1.0027701
|
||||
5200 0.32401285 0 0.12072411 1.0083102 1.0083102
|
||||
5300 0.33025072 0 0.10933161 1.0138504 1.0027701
|
||||
5400 0.33288012 0 0.078356448 1.0083102 1.0027701
|
||||
5500 0.35142492 0 0.036958063 1.0027701 1.0027701
|
||||
5600 0.35125368 0 -0.041371343 1.0193906 1.0027701
|
||||
5700 0.34547744 0 -0.096450846 1.0193906 1.0027701
|
||||
5800 0.30939887 0 -0.12356656 1.0027701 1.0083102
|
||||
5900 0.32315628 0 -0.11338676 1.0083102 1.0027701
|
||||
6000 0.34117485 0 -0.066198961 1.0027701 1.0027701
|
||||
6100 0.35298043 0 -0.016172816 1.0138504 1.0027701
|
||||
6200 0.35130653 0 0.027660468 1.0027701 1.0027701
|
||||
6300 0.35398766 0 0.087221238 1.0027701 1.0027701
|
||||
6400 0.30963379 0 0.11990957 1.0138504 1.0027701
|
||||
6500 0.3174541 0 0.14103528 1.0083102 1.0083102
|
||||
6600 0.31989791 0 0.11575506 1.0083102 1.0083102
|
||||
6700 0.33811477 0 0.060747353 1.0083102 1.0083102
|
||||
6800 0.3424043 0 0.010357152 1.0083102 1.0027701
|
||||
6900 0.34804319 0 -0.042621786 1.0083102 1.0027701
|
||||
7000 0.35357865 0 -0.067248959 1.0027701 1.0027701
|
||||
7100 0.33556885 0 -0.10983726 1.0083102 1.0027701
|
||||
7200 0.33531101 0 -0.112179 1.0027701 1.0027701
|
||||
7300 0.35742607 0 -0.078405267 1.0083102 1.0027701
|
||||
7400 0.34577559 0 -0.01985432 1.0027701 1.0083102
|
||||
7500 0.3498641 0 0.052289439 1.0027701 1.0027701
|
||||
7600 0.33773715 0 0.092939035 1.0027701 1.0027701
|
||||
7700 0.33093497 0 0.11924405 1.0083102 1.0027701
|
||||
7800 0.31435814 0 0.12701724 1.0027701 1.0027701
|
||||
7900 0.33132217 0 0.10793075 1.0083102 1.0027701
|
||||
8000 0.33451798 0 0.077993125 1.0027701 1.0027701
|
||||
8100 0.35188371 0 0.019929977 1.0083102 1.0083102
|
||||
8200 0.33645742 0 -0.039302079 1.0027701 1.0027701
|
||||
8300 0.3415632 0 -0.098067982 1.0138504 1.0027701
|
||||
8400 0.30619282 0 -0.12952879 1.0138504 1.0027701
|
||||
8500 0.34446484 0 -0.098084709 1.0027701 1.0027701
|
||||
8600 0.33761673 0 -0.07069818 1.0027701 1.0027701
|
||||
8700 0.34495452 0 -0.022458056 1.0083102 1.0027701
|
||||
8800 0.33502983 0 0.027742411 1.0027701 1.0027701
|
||||
8900 0.35418591 0 0.092390134 1.0083102 1.0083102
|
||||
9000 0.31648387 0 0.12467398 1.0083102 1.0027701
|
||||
9100 0.33994825 0 0.14460327 1.0138504 1.0027701
|
||||
9200 0.33822571 0 0.11273284 1.0027701 1.0027701
|
||||
9300 0.33260773 0 0.060063671 1.0083102 1.0083102
|
||||
9400 0.36140305 0 0.021427642 1.0138504 1.0027701
|
||||
9500 0.34273562 0 -0.034064202 1.0083102 1.0027701
|
||||
9600 0.33867054 0 -0.089076906 1.0138504 1.0027701
|
||||
9700 0.32088235 0 -0.12027075 1.0138504 1.0083102
|
||||
9800 0.3320823 0 -0.11602794 1.0138504 1.0027701
|
||||
9900 0.33916442 0 -0.080281044 1.0083102 1.0027701
|
||||
10000 0.34852268 0 -0.01000914 1.0083102 1.0083102
|
||||
10100 0.32955942 0 0.04258493 1.0027701 1.0083102
|
||||
10200 0.34487898 0 0.086971308 1.0083102 1.0027701
|
||||
10300 0.32325593 0 0.11558149 1.0138504 1.0027701
|
||||
10400 0.30927871 0 0.12239437 1.0027701 1.0027701
|
||||
10500 0.33176799 0 0.12285937 1.0138504 1.0083102
|
||||
10600 0.35120027 0 0.084897432 1.0027701 1.0027701
|
||||
10700 0.33129697 0 0.0053089279 1.0138504 1.0027701
|
||||
10800 0.36028769 0 -0.04280715 1.0083102 1.0027701
|
||||
10900 0.35552287 0 -0.084955999 1.0138504 1.0027701
|
||||
11000 0.3406024 0 -0.096554577 1.0027701 1.0027701
|
||||
11100 0.33041202 0 -0.10703492 1.0138504 1.0027701
|
||||
11200 0.32442686 0 -0.084328121 1.0193906 1.0027701
|
||||
11300 0.35952468 0 -0.020191965 1.0083102 1.0027701
|
||||
11400 0.34610624 0 0.03440148 1.0138504 1.0027701
|
||||
11500 0.3415612 0 0.1041929 1.0027701 1.0027701
|
||||
11600 0.34040042 0 0.13215705 1.0138504 1.0027701
|
||||
11700 0.33555094 0 0.12738686 1.0193906 1.0027701
|
||||
11800 0.3458647 0 0.10963398 1.0027701 1.0083102
|
||||
11900 0.33836678 0 0.067253864 1.0138504 1.0027701
|
||||
12000 0.34853314 0 0.03201448 1.0027701 1.0027701
|
||||
12100 0.34600048 0 -0.034833402 1.0083102 1.0027701
|
||||
12200 0.33145631 0 -0.09865675 1.0083102 1.0027701
|
||||
12300 0.32848884 0 -0.1248489 1.0083102 1.0027701
|
||||
12400 0.3321344 0 -0.11266575 1.0027701 1.0083102
|
||||
12500 0.32622305 0 -0.061634993 1.0083102 1.0083102
|
||||
12600 0.36213537 0 -0.0090593315 1.0138504 1.0027701
|
||||
12700 0.34673866 0 0.036734645 1.0138504 1.0027701
|
||||
12800 0.34606618 0 0.086267678 1.0138504 1.0027701
|
||||
12900 0.34271431 0 0.12415522 1.0027701 1.0027701
|
||||
13000 0.31993287 0 0.13879926 1.0027701 1.0083102
|
||||
13100 0.3422918 0 0.11978905 1.0083102 1.0027701
|
||||
13200 0.33055236 0 0.062620483 1.0083102 1.0027701
|
||||
13300 0.34652207 0 0.0043833459 1.0138504 1.0027701
|
||||
13400 0.33574661 0 -0.04691024 1.0027701 1.0027701
|
||||
13500 0.33940837 0 -0.074241604 1.0027701 1.0083102
|
||||
13600 0.32093414 0 -0.1078027 1.0138504 1.0083102
|
||||
13700 0.34336597 0 -0.10544097 1.0027701 1.0027701
|
||||
13800 0.35806461 0 -0.072531559 1.0027701 1.0027701
|
||||
13900 0.35209713 0 -0.018851408 1.0083102 1.0083102
|
||||
14000 0.35702629 0 0.061046366 1.0027701 1.0027701
|
||||
14100 0.33234093 0 0.094086465 1.0027701 1.0027701
|
||||
14200 0.3459466 0 0.12186656 1.0027701 1.0027701
|
||||
14300 0.3327428 0 0.11396572 1.0027701 1.0027701
|
||||
14400 0.32409443 0 0.10658903 1.0083102 1.0083102
|
||||
14500 0.35022184 0 0.083558031 1.0083102 1.0083102
|
||||
14600 0.34823843 0 0.024605569 1.0083102 1.0083102
|
||||
14700 0.35298973 0 -0.040418888 1.0027701 1.0027701
|
||||
14800 0.33679845 0 -0.10067728 1.0027701 1.0027701
|
||||
14900 0.32790966 0 -0.10925568 1.0083102 1.0027701
|
||||
15000 0.34208495 0 -0.09568004 1.0193906 1.0027701
|
||||
15100 0.33647529 0 -0.055652929 1.0027701 1.0027701
|
||||
15200 0.35328398 0 -0.020236536 1.0083102 1.0027701
|
||||
15300 0.34252669 0 0.026434179 1.0083102 1.0027701
|
||||
15400 0.34409435 0 0.094410599 1.0027701 1.0027701
|
||||
15500 0.32288994 0 0.12034455 1.0083102 1.0027701
|
||||
15600 0.32109689 0 0.13645185 1.0083102 1.0027701
|
||||
15700 0.33681572 0 0.098607746 1.0083102 1.0027701
|
||||
15800 0.33635195 0 0.05570715 1.0083102 1.0083102
|
||||
15900 0.34289757 0 0.013849092 1.0083102 1.0027701
|
||||
16000 0.34225547 0 -0.035597548 1.0193906 1.0027701
|
||||
16100 0.33660991 0 -0.076931881 1.0027701 1.0027701
|
||||
16200 0.32802152 0 -0.12765884 1.0083102 1.0027701
|
||||
16300 0.3469374 0 -0.10785455 1.0083102 1.0083102
|
||||
16400 0.34053641 0 -0.070259853 1.0027701 1.0027701
|
||||
16500 0.34610591 0 -0.014315306 1.0083102 1.0027701
|
||||
16600 0.35109001 0 0.041251169 1.0138504 1.0027701
|
||||
16700 0.34336905 0 0.077996627 1.0193906 1.0027701
|
||||
16800 0.33277414 0 0.11053634 1.0027701 1.0083102
|
||||
16900 0.32183338 0 0.11680626 1.0027701 1.0027701
|
||||
17000 0.34044352 0 0.10806555 1.0138504 1.0027701
|
||||
17100 0.32967873 0 0.067759786 1.0138504 1.0027701
|
||||
17200 0.36172278 0 -0.0048631904 1.0083102 1.0083102
|
||||
17300 0.35619435 0 -0.04215545 1.0027701 1.0027701
|
||||
17400 0.34540936 0 -0.093994174 1.0083102 1.0027701
|
||||
17500 0.33193585 0 -0.098831315 1.0083102 1.0027701
|
||||
17600 0.3544756 0 -0.085660403 1.0083102 1.0083102
|
||||
17700 0.34505209 0 -0.069640515 1.0193906 1.0083102
|
||||
17800 0.36291124 0 -0.0063088133 1.0027701 1.0027701
|
||||
17900 0.34255705 0 0.046794555 1.0027701 1.0027701
|
||||
18000 0.34163238 0 0.11767705 1.0138504 1.0027701
|
||||
18100 0.3466445 0 0.1351712 1.0193906 1.0083102
|
||||
18200 0.33037668 0 0.12703659 1.0027701 1.0027701
|
||||
18300 0.33677404 0 0.10956306 1.0027701 1.0083102
|
||||
18400 0.34978954 0 0.087193072 1.0027701 1.0027701
|
||||
18500 0.33354363 0 0.051095814 1.0138504 1.0027701
|
||||
18600 0.34651729 0 0.0056245561 1.0027701 1.0027701
|
||||
18700 0.32622232 0 -0.047319269 1.0027701 1.0083102
|
||||
18800 0.32978847 0 -0.054929416 1.0138504 1.0027701
|
||||
18900 0.34192451 0 -0.037252471 1.0027701 1.0027701
|
||||
19000 0.34061294 0 -0.001167235 1.0083102 1.0027701
|
||||
19100 0.34194478 0 0.016945224 1.0083102 1.0027701
|
||||
19200 0.33321765 0 0.050665354 1.0193906 1.0027701
|
||||
19300 0.33197783 0 0.080470585 1.0138504 1.0027701
|
||||
19400 0.33284715 0 0.12423599 1.0193906 1.0027701
|
||||
19500 0.33867856 0 0.12689524 1.0027701 1.0027701
|
||||
19600 0.36092786 0 0.11417704 1.0027701 1.0027701
|
||||
19700 0.34270183 0 0.069038291 1.0249307 1.0083102
|
||||
19800 0.34880695 0 0.042483681 1.0083102 1.0083102
|
||||
19900 0.33903644 0 0.034788638 1.0027701 1.0027701
|
||||
20000 0.32590125 0 0.011383785 1.0083102 1.0083102
|
||||
20100 0.30358859 0 0.0030743554 1.0138504 1.0027701
|
||||
20200 0.31830224 0 0.017637826 1.0027701 1.0027701
|
||||
20300 0.34195438 0 0.072811099 1.0193906 1.0083102
|
||||
20400 0.31249563 0 0.10063541 1.0083102 1.0027701
|
||||
20500 0.31544938 0 0.1405794 1.0027701 1.0027701
|
||||
20600 0.30071644 0 0.12763486 1.0027701 1.0027701
|
||||
20700 0.2890265 0 0.1136651 1.0083102 1.0027701
|
||||
20800 0.28962296 0 0.094481978 1.0083102 1.0027701
|
||||
20900 0.29447212 0 0.0967165 1.0138504 1.0083102
|
||||
21000 0.31159961 0 0.067307231 1.0027701 1.0027701
|
||||
21100 0.30490648 0 0.017689358 1.0027701 1.0083102
|
||||
21200 0.30687262 0 -0.016055512 1.0027701 1.0083102
|
||||
21300 0.30083286 0 -0.0014988997 1.0083102 1.0027701
|
||||
21400 0.32070426 0 0.015960302 1.0083102 1.0083102
|
||||
21500 0.31439311 0 0.038170385 1.0083102 1.0083102
|
||||
21600 0.32617832 0 0.043263788 1.0083102 1.0027701
|
||||
21700 0.35151793 0 0.066302727 1.0083102 1.0083102
|
||||
21800 0.35912885 0 0.070099103 1.0027701 1.0027701
|
||||
21900 0.32451958 0 0.068935768 1.0083102 1.0027701
|
||||
22000 0.35219298 0 0.067161227 1.0138504 1.0083102
|
||||
22100 0.34857705 0 0.032731746 1.0138504 1.0027701
|
||||
22200 0.34750227 0 0.0056917695 1.0027701 1.0027701
|
||||
22300 0.34766017 0 -0.0027090483 1.0027701 1.0083102
|
||||
22400 0.33426062 0 -0.023196063 1.0027701 1.0083102
|
||||
22500 0.34174625 0 -0.025019717 1.0083102 1.0027701
|
||||
22600 0.3356145 0 -0.029707418 1.0138504 1.0027701
|
||||
22700 0.3362653 0 -0.035815733 1.0083102 1.0027701
|
||||
22800 0.33973405 0 -0.0024705835 1.0193906 1.0027701
|
||||
22900 0.33813085 0 0.0077527467 1.0027701 1.0027701
|
||||
23000 0.33339981 0 0.028340744 1.0027701 1.0027701
|
||||
23100 0.34079832 0 0.018521302 1.0249307 1.0027701
|
||||
23200 0.33074548 0 0.032378405 1.0138504 1.0083102
|
||||
23300 0.32965664 0 0.035989589 1.0138504 1.0027701
|
||||
23400 0.30927749 0 0.024581106 1.0083102 1.0027701
|
||||
23500 0.32890632 0 0.01092479 1.0138504 1.0083102
|
||||
23600 0.34137438 0 0.0094839745 1.0083102 1.0027701
|
||||
23700 0.34512638 0 -0.012392771 1.0138504 1.0027701
|
||||
23800 0.31781354 0 -0.012908449 1.0027701 1.0027701
|
||||
23900 0.32405513 0 -0.015018071 1.0027701 1.0027701
|
||||
24000 0.33549728 0 -0.012812915 1.0083102 1.0083102
|
||||
24100 0.31368736 0 -0.020818372 1.0027701 1.0027701
|
||||
24200 0.33533836 0 0.0056121057 1.0027701 1.0027701
|
||||
24300 0.32530627 0 0.018183931 1.0249307 1.0027701
|
||||
24400 0.31930662 0 0.027446878 1.0027701 1.0083102
|
||||
24500 0.33540302 0 0.040307455 1.0193906 1.0027701
|
||||
24600 0.34020431 0 0.027403921 1.0027701 1.0027701
|
||||
24700 0.3291814 0 0.01204865 1.0083102 1.0027701
|
||||
24800 0.31552604 0 0.019654111 1.0083102 1.0083102
|
||||
24900 0.34727253 0 0.01670543 1.0027701 1.0027701
|
||||
25000 0.35120105 0 0.0038617562 1.0083102 1.0027701
|
||||
25100 0.32706871 0 -0.021196623 1.0193906 1.0083102
|
||||
25200 0.32915282 0 -0.017146508 1.0083102 1.0027701
|
||||
25300 0.32577518 0 -0.01312495 1.0083102 1.0027701
|
||||
25400 0.33286855 0 0.0014726193 1.0138504 1.0027701
|
||||
25500 0.33002601 0 0.0080974022 1.0083102 1.0027701
|
||||
25600 0.34127655 0 0.014296091 1.0138504 1.0083102
|
||||
25700 0.34048065 0 0.022513032 1.0083102 1.0027701
|
||||
25800 0.33029079 0 0.038733531 1.0138504 1.0027701
|
||||
25900 0.33031324 0 0.026156982 1.0027701 1.0027701
|
||||
26000 0.32967371 0 0.028727383 1.0027701 1.0083102
|
||||
26100 0.33775718 0 0.015607478 1.0027701 1.0083102
|
||||
26200 0.35097144 0 0.012291703 1.0027701 1.0027701
|
||||
26300 0.34303792 0 0.00094823191 1.0027701 1.0083102
|
||||
26400 0.33632665 0 -0.0026904889 1.0027701 1.0083102
|
||||
26500 0.33580127 0 -0.0074168555 1.0138504 1.0083102
|
||||
26600 0.33063188 0 -0.020378601 1.0027701 1.0083102
|
||||
26700 0.33581846 0 -0.00084397268 1.0027701 1.0027701
|
||||
26800 0.32998532 0 0.015932208 1.0083102 1.0083102
|
||||
26900 0.33825444 0 0.010428603 1.0193906 1.0027701
|
||||
27000 0.32081518 0 0.019818223 1.0083102 1.0083102
|
||||
27100 0.31448098 0 0.020093416 1.0027701 1.0027701
|
||||
27200 0.32643684 0 0.021934917 1.0083102 1.0027701
|
||||
27300 0.33289466 0 0.023713072 1.0138504 1.0083102
|
||||
27400 0.32310744 0 0.024110945 1.0193906 1.0027701
|
||||
27500 0.33115619 0 0.0025776713 1.0193906 1.0027701
|
||||
27600 0.33295887 0 -0.010710764 1.0083102 1.0083102
|
||||
27700 0.32968876 0 -0.0064595905 1.0083102 1.0027701
|
||||
27800 0.34064581 0 -0.0086519116 1.0027701 1.0027701
|
||||
27900 0.33559187 0 -0.0055753593 1.0249307 1.0027701
|
||||
28000 0.32300727 0 -0.0004153384 1.0138504 1.0027701
|
||||
28100 0.32147461 0 -0.0058543412 1.0083102 1.0083102
|
||||
28200 0.35532383 0 0.013646951 1.0083102 1.0083102
|
||||
28300 0.31507942 0 0.026532255 1.0083102 1.0027701
|
||||
28400 0.32711006 0 0.033214981 1.0083102 1.0027701
|
||||
28500 0.34472462 0 0.028050837 1.0027701 1.0027701
|
||||
28600 0.33708059 0 0.019115676 1.0027701 1.0027701
|
||||
28700 0.34478087 0 0.023743689 1.0193906 1.0027701
|
||||
28800 0.34546686 0 0.0081772997 1.0083102 1.0027701
|
||||
28900 0.34004886 0 0.017771865 1.0138504 1.0027701
|
||||
29000 0.33604232 0 -0.010505671 1.0027701 1.0027701
|
||||
29100 0.33541374 0 -0.016273261 1.0027701 1.0027701
|
||||
29200 0.34347489 0 -0.010002306 1.0083102 1.0027701
|
||||
29300 0.34083904 0 0.0089701784 1.0083102 1.0027701
|
||||
29400 0.34846892 0 0.020765104 1.0027701 1.0027701
|
||||
29500 0.3416255 0 0.022650856 1.0083102 1.0027701
|
||||
29600 0.33725496 0 0.020693083 1.0027701 1.0027701
|
||||
29700 0.34480638 0 0.024317128 1.0138504 1.0027701
|
||||
29800 0.31459471 0 0.023097895 1.0027701 1.0027701
|
||||
29900 0.33014448 0 0.03114046 1.0138504 1.0027701
|
||||
30000 0.33741498 0 0.015624314 1.0083102 1.0027701
|
||||
30100 0.32598657 0 -0.0018860541 1.0138504 1.0027701
|
||||
30200 0.34855815 0 0.0017983372 1.0027701 1.0027701
|
||||
30300 0.33375921 0 0.0010991235 1.0083102 1.0083102
|
||||
30400 0.35008944 0 -0.0027316177 1.0027701 1.0027701
|
||||
30500 0.33279729 0 -0.0035788551 1.0027701 1.0027701
|
||||
30600 0.33868746 0 -0.0016249482 1.0027701 1.0027701
|
||||
30700 0.33597034 0 -0.0014524001 1.0193906 1.0083102
|
||||
30800 0.3227257 0 0.016353457 1.0193906 1.0027701
|
||||
30900 0.32676516 0 0.027396654 1.0027701 1.0027701
|
||||
31000 0.34083982 0 0.031606413 1.0138504 1.0083102
|
||||
31100 0.32165238 0 0.013583368 1.0027701 1.0027701
|
||||
31200 0.3428492 0 0.020486611 1.0138504 1.0027701
|
||||
31300 0.32372541 0 0.01215566 1.0027701 1.0027701
|
||||
31400 0.32734692 0 0.016229397 1.0083102 1.0027701
|
||||
31500 0.33089262 0 0.0060426618 1.0027701 1.0027701
|
||||
31600 0.34273493 0 -0.013456537 1.0083102 1.0083102
|
||||
31700 0.32723905 0 -0.019243766 1.0027701 1.0027701
|
||||
31800 0.33636488 0 0.0027814902 1.0027701 1.0083102
|
||||
31900 0.32834805 0 0.00706877 1.0083102 1.0027701
|
||||
32000 0.33995148 0 0.0018383309 1.0083102 1.0083102
|
||||
32100 0.33412282 0 0.0076455933 1.0027701 1.0083102
|
||||
32200 0.34334884 0 0.023586129 1.0083102 1.0027701
|
||||
32300 0.32778925 0 0.020564321 1.0193906 1.0083102
|
||||
32400 0.33163443 0 0.038878463 1.0083102 1.0027701
|
||||
32500 0.32290345 0 0.022247461 1.0027701 1.0027701
|
||||
32600 0.34113954 0 0.010966365 1.0138504 1.0027701
|
||||
32700 0.33390633 0 0.0037777555 1.0083102 1.0083102
|
||||
32800 0.34385341 0 0.010556575 1.0138504 1.0083102
|
||||
32900 0.32137047 0 0.00022027143 1.0138504 1.0027701
|
||||
33000 0.32079172 0 -0.017261272 1.0083102 1.0027701
|
||||
33100 0.33570882 0 -0.0051942206 1.0027701 1.0027701
|
||||
33200 0.34320894 0 -0.011515281 1.0138504 1.0027701
|
||||
33300 0.32794746 0 -0.0018153673 1.0027701 1.0027701
|
||||
33400 0.33060982 0 0.027118146 1.0027701 1.0027701
|
||||
33500 0.33641809 0 0.02143035 1.0083102 1.0027701
|
||||
33600 0.33643061 0 0.020833068 1.0083102 1.0027701
|
||||
33700 0.3485949 0 0.030918751 1.0083102 1.0027701
|
||||
33800 0.3283985 0 0.01947613 1.0193906 1.0027701
|
||||
33900 0.31959761 0 0.021128147 1.0027701 1.0027701
|
||||
34000 0.33897984 0 0.015270986 1.0027701 1.0083102
|
||||
34100 0.32392267 0 0.0020130852 1.0083102 1.0027701
|
||||
34200 0.33084514 0 -0.024316708 1.0027701 1.0027701
|
||||
34300 0.3342259 0 -0.0059047764 1.0138504 1.0027701
|
||||
34400 0.33385098 0 0.0063818721 1.0027701 1.0027701
|
||||
34500 0.33255603 0 -0.01023837 1.0027701 1.0083102
|
||||
34600 0.34766173 0 0.0056703013 1.0083102 1.0027701
|
||||
34700 0.339822 0 0.0061648559 1.0083102 1.0027701
|
||||
34800 0.33902329 0 0.030037037 1.0027701 1.0083102
|
||||
34900 0.3216153 0 0.027996689 1.0027701 1.0027701
|
||||
35000 0.32701056 0 0.024778517 1.0083102 1.0027701
|
||||
35100 0.3124942 0 0.011316548 1.0027701 1.0027701
|
||||
35200 0.34486416 0 0.011670127 1.0027701 1.0027701
|
||||
35300 0.33275353 0 0.020491246 1.0027701 1.0027701
|
||||
35400 0.33618763 0 0.014678874 1.0083102 1.0027701
|
||||
35500 0.32352282 0 -0.018568683 1.0027701 1.0027701
|
||||
35600 0.32617903 0 -0.012796912 1.0083102 1.0027701
|
||||
35700 0.32378048 0 -0.021318585 1.0027701 1.0083102
|
||||
35800 0.3371086 0 -0.0023678632 1.0027701 1.0083102
|
||||
35900 0.33818476 0 0.011197742 1.0083102 1.0027701
|
||||
36000 0.35142144 0 0.022520935 1.0083102 1.0027701
|
||||
36100 0.35147297 0 0.020277852 1.0083102 1.0027701
|
||||
36200 0.33489465 0 0.014564878 1.0193906 1.0027701
|
||||
36300 0.33841515 0 0.036439962 1.0027701 1.0027701
|
||||
36400 0.32301096 0 0.019966746 1.0027701 1.0027701
|
||||
36500 0.35612028 0 0.036509556 1.0027701 1.0027701
|
||||
36600 0.33841597 0 -0.0042180605 1.0083102 1.0083102
|
||||
36700 0.34477654 0 -0.0052770853 1.0193906 1.0083102
|
||||
36800 0.33804317 0 -0.013751733 1.0027701 1.0027701
|
||||
36900 0.35003816 0 -0.0021184393 1.0027701 1.0027701
|
||||
37000 0.32965041 0 -0.020900951 1.0083102 1.0027701
|
||||
37100 0.34653095 0 -0.013667977 1.0027701 1.0027701
|
||||
37200 0.35019871 0 -0.0071740923 1.0027701 1.0027701
|
||||
37300 0.34859745 0 0.02006041 1.0138504 1.0027701
|
||||
37400 0.35739859 0 0.020892822 1.0083102 1.0027701
|
||||
37500 0.34128859 0 0.041072111 1.0083102 1.0083102
|
||||
37600 0.33781905 0 0.023376738 1.0083102 1.0083102
|
||||
37700 0.32961874 0 0.030953741 1.0138504 1.0027701
|
||||
37800 0.343987 0 0.029579795 1.0083102 1.0027701
|
||||
37900 0.33610448 0 0.036836828 1.0138504 1.0027701
|
||||
38000 0.32757228 0 0.020902031 1.0027701 1.0027701
|
||||
38100 0.32735808 0 0.019544751 1.0138504 1.0083102
|
||||
38200 0.35646953 0 0.044607528 1.0027701 1.0083102
|
||||
38300 0.32509773 0 0.03610738 1.0138504 1.0027701
|
||||
38400 0.32111741 0 0.034474043 1.0083102 1.0083102
|
||||
38500 0.30590608 0 0.053461212 1.0083102 1.0027701
|
||||
38600 0.32322402 0 0.053453832 1.0138504 1.0083102
|
||||
38700 0.33843057 0 0.076264534 1.0027701 1.0027701
|
||||
38800 0.31350741 0 0.064733869 1.0083102 1.0027701
|
||||
38900 0.31943061 0 0.067836769 1.0083102 1.0027701
|
||||
39000 0.33775583 0 0.0788316 1.0083102 1.0083102
|
||||
39100 0.34256036 0 0.075874935 1.0027701 1.0027701
|
||||
39200 0.33128527 0 0.071610976 1.0193906 1.0027701
|
||||
39300 0.34519653 0 0.046257301 1.0083102 1.0083102
|
||||
39400 0.34351844 0 0.052422917 1.0027701 1.0027701
|
||||
39500 0.35716037 0 0.048916058 1.0083102 1.0027701
|
||||
39600 0.34000737 0 0.016149089 1.0083102 1.0027701
|
||||
39700 0.34587892 0 0.021619621 1.0083102 1.0083102
|
||||
39800 0.34878036 0 0.0092881327 1.0083102 1.0027701
|
||||
39900 0.35225411 0 -0.011341599 1.0083102 1.0027701
|
||||
40000 0.36309266 0 0.0050869295 1.0304709 1.0027701
|
||||
Loop time of 1.30389 on 2 procs for 40000 steps with 361 atoms
|
||||
|
||||
Performance: 13252650.572 tau/day, 30677.432 timesteps/s
|
||||
97.6% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.041365 | 0.041785 | 0.042204 | 0.2 | 3.20
|
||||
Bond | 0.35501 | 0.37082 | 0.38664 | 2.6 | 28.44
|
||||
Neigh | 0.30901 | 0.31013 | 0.31125 | 0.2 | 23.78
|
||||
Comm | 0.12939 | 0.15871 | 0.18803 | 7.4 | 12.17
|
||||
Output | 0.00489 | 0.005671 | 0.0064521 | 1.0 | 0.43
|
||||
Modify | 0.28208 | 0.28362 | 0.28516 | 0.3 | 21.75
|
||||
Other | | 0.1332 | | | 10.21
|
||||
|
||||
Nlocal: 180.5 ave 181 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 52.5 ave 53 max 52 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Ave special neighs/atom = 31.0249
|
||||
Neighbor list builds = 3079
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
|
@ -31,6 +32,7 @@ region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
|||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.000665188 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
|
|
@ -44,14 +46,24 @@ pair_coeff 1 1 10.0 1.0 2.5
|
|||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
create_bonds all all 1 1.0 1.5
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Neighbor list info ...
|
||||
2 neighbor list requests
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 42 29 1
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
6 = max # of 1-2 neighbors
|
||||
30 = max # of 1-3 neighbors
|
||||
|
|
@ -84,106 +96,111 @@ thermo 100
|
|||
|
||||
run 40000
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 42 29 1
|
||||
Memory usage per processor = 6.41878 Mbytes
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.048 | 7.096 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 0.57437856 0 0.26099453 3.2354571 1.0526316
|
||||
100 0.29756515 0 0.10149401 1.0193906 1.0083102
|
||||
200 0.35394813 0 0.075159099 1.0304709 1.0083102
|
||||
300 0.39245849 0 0.033002384 1.0304709 1.0193906
|
||||
200 0.35394813 0 0.075159099 1.0304709 1.0193906
|
||||
300 0.39245849 0 0.033002384 1.0083102 1.0193906
|
||||
400 0.34078347 0 -0.020825841 1.0304709 1.0083102
|
||||
500 0.35201095 0 -0.062637506 1.0193906 1.0083102
|
||||
600 0.34014717 0 -0.11122965 1.0415512 1.0083102
|
||||
700 0.3323524 0 -0.11598015 1.0193906 1.0083102
|
||||
800 0.35116047 0 -0.096162395 1.0083102 1.0193906
|
||||
800 0.35116047 0 -0.096162395 1.0193906 1.0193906
|
||||
900 0.35695352 0 -0.01385176 1.0526316 1.0193906
|
||||
1000 0.36986539 0 0.056772858 1.0083102 1.0083102
|
||||
1100 0.34584644 0 0.084941323 1.0193906 1.0083102
|
||||
1200 0.31921435 0 0.10545078 1.0415512 1.0193906
|
||||
1300 0.32952819 0 0.124902 1.0083102 1.0083102
|
||||
1100 0.34584644 0 0.084941323 1.0304709 1.0083102
|
||||
1200 0.31921435 0 0.10545078 1.0415512 1.0083102
|
||||
1300 0.32952819 0 0.124902 1.0083102 1.0193906
|
||||
1400 0.34497365 0 0.12662081 1.0193906 1.0083102
|
||||
1500 0.33429243 0 0.096230972 1.0526316 1.0193906
|
||||
1500 0.33429243 0 0.096230972 1.0193906 1.0193906
|
||||
1600 0.33765387 0 0.025800542 1.0304709 1.0083102
|
||||
1700 0.35134464 0 -0.04422593 1.0415512 1.0083102
|
||||
1800 0.35003859 0 -0.096745576 1.0304709 1.0193906
|
||||
1800 0.35003859 0 -0.096745576 1.0304709 1.0083102
|
||||
1900 0.33839618 0 -0.095465943 1.0193906 1.0083102
|
||||
2000 0.33732078 0 -0.094652802 1.0083102 1.0083102
|
||||
2100 0.34552238 0 -0.076729261 1.0304709 1.0083102
|
||||
2200 0.34893142 0 -0.036853228 1.0304709 1.0193906
|
||||
2300 0.35379341 0 0.021124847 1.0304709 1.0304709
|
||||
2400 0.34829744 0 0.09230184 1.0304709 1.0193906
|
||||
2200 0.34893142 0 -0.036853228 1.0304709 1.0083102
|
||||
2300 0.35379341 0 0.021124847 1.0304709 1.0193906
|
||||
2400 0.34829744 0 0.09230184 1.0304709 1.0083102
|
||||
2500 0.33038141 0 0.1399855 1.0193906 1.0193906
|
||||
2600 0.30983019 0 0.12754742 1.0193906 1.0083102
|
||||
2700 0.32992561 0 0.10485138 1.0415512 1.0304709
|
||||
2600 0.30983019 0 0.12754742 1.0083102 1.0083102
|
||||
2700 0.32992561 0 0.10485138 1.0415512 1.0083102
|
||||
2800 0.34604747 0 0.066174138 1.0083102 1.0083102
|
||||
2900 0.3444791 0 0.036590652 1.0193906 1.0193906
|
||||
3000 0.34721342 0 -0.023793368 1.0193906 1.0083102
|
||||
3000 0.34721342 0 -0.023793368 1.0193906 1.0193906
|
||||
3100 0.33404314 0 -0.08374223 1.0415512 1.0083102
|
||||
3200 0.33019355 0 -0.12715599 1.0083102 1.0083102
|
||||
3200 0.33019355 0 -0.12715599 1.0083102 1.0304709
|
||||
3300 0.33515177 0 -0.12217394 1.0193906 1.0083102
|
||||
3400 0.33628481 0 -0.070877624 1.0193906 1.0083102
|
||||
3500 0.34257038 0 -0.021612062 1.0304709 1.0083102
|
||||
3600 0.32838009 0 0.030131228 1.0083102 1.0083102
|
||||
3700 0.34462142 0 0.074586378 1.0415512 1.0083102
|
||||
3700 0.34462142 0 0.074586378 1.0526316 1.0193906
|
||||
3800 0.30891825 0 0.10605673 1.0304709 1.0083102
|
||||
3900 0.33847951 0 0.13956139 1.0415512 1.0193906
|
||||
3900 0.33847951 0 0.13956139 1.0083102 1.0083102
|
||||
4000 0.32952079 0 0.12688129 1.0193906 1.0304709
|
||||
4100 0.32646772 0 0.081089042 1.0304709 1.0193906
|
||||
4200 0.35399503 0 0.013422873 1.0083102 1.0083102
|
||||
4300 0.33154914 0 -0.050919508 1.0083102 1.0193906
|
||||
4400 0.34113556 0 -0.083171 1.0415512 1.0083102
|
||||
4500 0.32651708 0 -0.1063133 1.0193906 1.0083102
|
||||
4600 0.34359609 0 -0.1076395 1.0083102 1.0193906
|
||||
4300 0.33154914 0 -0.050919508 1.0193906 1.0193906
|
||||
4400 0.34113556 0 -0.083171 1.0304709 1.0083102
|
||||
4500 0.32651708 0 -0.1063133 1.0304709 1.0083102
|
||||
4600 0.34359609 0 -0.1076395 1.0083102 1.0083102
|
||||
4700 0.34973537 0 -0.088231606 1.0415512 1.0083102
|
||||
4800 0.35198515 0 -0.020901044 1.0415512 1.0083102
|
||||
4900 0.35187284 0 0.043645941 1.0193906 1.0083102
|
||||
4900 0.35187284 0 0.043645941 1.0415512 1.0083102
|
||||
5000 0.34887336 0 0.095698609 1.0193906 1.0083102
|
||||
5100 0.30308163 0 0.11649328 1.0083102 1.0083102
|
||||
5100 0.30308163 0 0.11649328 1.0193906 1.0083102
|
||||
5200 0.32401285 0 0.12072411 1.0193906 1.0083102
|
||||
5300 0.33025072 0 0.10933161 1.0304709 1.0083102
|
||||
5300 0.33025072 0 0.10933161 1.0193906 1.0083102
|
||||
5400 0.33288012 0 0.078356448 1.0083102 1.0193906
|
||||
5500 0.35142492 0 0.036958063 1.0193906 1.0083102
|
||||
5600 0.35125368 0 -0.041371343 1.0304709 1.0083102
|
||||
5700 0.34547744 0 -0.096450846 1.0637119 1.0083102
|
||||
5800 0.30939887 0 -0.12356656 1.0083102 1.0083102
|
||||
5900 0.32315628 0 -0.11338676 1.0193906 1.0304709
|
||||
6000 0.34117485 0 -0.066198961 1.0193906 1.0193906
|
||||
5800 0.30939887 0 -0.12356656 1.0083102 1.0193906
|
||||
5900 0.32315628 0 -0.11338676 1.0193906 1.0193906
|
||||
6000 0.34117485 0 -0.066198961 1.0193906 1.0083102
|
||||
6100 0.35298043 0 -0.016172816 1.0304709 1.0193906
|
||||
6200 0.35130653 0 0.027660468 1.0415512 1.0083102
|
||||
6300 0.35398766 0 0.087221238 1.0083102 1.0193906
|
||||
6400 0.30963379 0 0.11990957 1.0193906 1.0083102
|
||||
6300 0.35398766 0 0.087221238 1.0083102 1.0083102
|
||||
6400 0.30963379 0 0.11990957 1.0415512 1.0083102
|
||||
6500 0.3174541 0 0.14103528 1.0193906 1.0193906
|
||||
6600 0.31989791 0 0.11575506 1.0415512 1.0193906
|
||||
6700 0.33811477 0 0.060747353 1.0083102 1.0193906
|
||||
6800 0.3424043 0 0.010357152 1.0304709 1.0083102
|
||||
6600 0.31989791 0 0.11575506 1.0304709 1.0193906
|
||||
6700 0.33811477 0 0.060747353 1.0415512 1.0193906
|
||||
6800 0.3424043 0 0.010357152 1.0193906 1.0083102
|
||||
6900 0.34804319 0 -0.042621786 1.0193906 1.0083102
|
||||
7000 0.35357865 0 -0.067248959 1.0304709 1.0083102
|
||||
7000 0.35357865 0 -0.067248959 1.0083102 1.0083102
|
||||
7100 0.33556885 0 -0.10983726 1.0193906 1.0083102
|
||||
7200 0.33531101 0 -0.112179 1.0304709 1.0083102
|
||||
7300 0.35742607 0 -0.078405267 1.0304709 1.0193906
|
||||
7400 0.34577559 0 -0.01985432 1.0193906 1.0083102
|
||||
7500 0.3498641 0 0.052289439 1.0526316 1.0083102
|
||||
7600 0.33773715 0 0.092939035 1.0083102 1.0193906
|
||||
7700 0.33093497 0 0.11924405 1.0193906 1.0083102
|
||||
7700 0.33093497 0 0.11924405 1.0304709 1.0083102
|
||||
7800 0.31435814 0 0.12701724 1.0083102 1.0304709
|
||||
7900 0.33132217 0 0.10793075 1.0193906 1.0083102
|
||||
8000 0.33451798 0 0.077993125 1.0304709 1.0083102
|
||||
8100 0.35188371 0 0.019929977 1.0193906 1.0193906
|
||||
7900 0.33132217 0 0.10793075 1.0083102 1.0083102
|
||||
8000 0.33451798 0 0.077993125 1.0304709 1.0193906
|
||||
8100 0.35188371 0 0.019929977 1.0193906 1.0083102
|
||||
8200 0.33645742 0 -0.039302079 1.0193906 1.0193906
|
||||
8300 0.3415632 0 -0.098067982 1.0304709 1.0083102
|
||||
8400 0.30619282 0 -0.12952879 1.0193906 1.0193906
|
||||
8300 0.3415632 0 -0.098067982 1.0193906 1.0083102
|
||||
8400 0.30619282 0 -0.12952879 1.0304709 1.0193906
|
||||
8500 0.34446484 0 -0.098084709 1.0083102 1.0083102
|
||||
8600 0.33761673 0 -0.07069818 1.0193906 1.0083102
|
||||
8700 0.34495452 0 -0.022458056 1.0193906 1.0193906
|
||||
8800 0.33502983 0 0.027742411 1.0304709 1.0083102
|
||||
8900 0.35418591 0 0.092390134 1.0083102 1.0083102
|
||||
8700 0.34495452 0 -0.022458056 1.0193906 1.0083102
|
||||
8800 0.33502983 0 0.027742411 1.0193906 1.0083102
|
||||
8900 0.35418591 0 0.092390134 1.0083102 1.0193906
|
||||
9000 0.31648387 0 0.12467398 1.0193906 1.0083102
|
||||
9100 0.33994825 0 0.14460327 1.0193906 1.0193906
|
||||
9100 0.33994825 0 0.14460327 1.0193906 1.0083102
|
||||
9200 0.33822571 0 0.11273284 1.0193906 1.0083102
|
||||
9300 0.33260773 0 0.060063671 1.0083102 1.0193906
|
||||
9400 0.36140305 0 0.021427642 1.0193906 1.0083102
|
||||
|
|
@ -192,78 +209,78 @@ Step Temp E_pair Press f_10[3] f_10
|
|||
9700 0.32088235 0 -0.12027075 1.0193906 1.0083102
|
||||
9800 0.3320823 0 -0.11602794 1.0415512 1.0083102
|
||||
9900 0.33916442 0 -0.080281044 1.0083102 1.0083102
|
||||
10000 0.34852268 0 -0.01000914 1.0193906 1.0193906
|
||||
10000 0.34852268 0 -0.01000914 1.0193906 1.0083102
|
||||
10100 0.32955942 0 0.04258493 1.0083102 1.0083102
|
||||
10200 0.34487898 0 0.086971308 1.0304709 1.0083102
|
||||
10300 0.32325593 0 0.11558149 1.0304709 1.0083102
|
||||
10400 0.30927871 0 0.12239437 1.0083102 1.0193906
|
||||
10300 0.32325593 0 0.11558149 1.0304709 1.0193906
|
||||
10400 0.30927871 0 0.12239437 1.0083102 1.0083102
|
||||
10500 0.33176799 0 0.12285937 1.0193906 1.0083102
|
||||
10600 0.35120027 0 0.084897432 1.0083102 1.0083102
|
||||
10600 0.35120027 0 0.084897432 1.0415512 1.0083102
|
||||
10700 0.33129697 0 0.0053089279 1.0193906 1.0193906
|
||||
10800 0.36028769 0 -0.04280715 1.0193906 1.0083102
|
||||
10900 0.35552287 0 -0.084955999 1.0193906 1.0304709
|
||||
10900 0.35552287 0 -0.084955999 1.0193906 1.0193906
|
||||
11000 0.3406024 0 -0.096554577 1.0083102 1.0083102
|
||||
11100 0.33041202 0 -0.10703492 1.0304709 1.0083102
|
||||
11200 0.32442686 0 -0.084328121 1.0304709 1.0083102
|
||||
11300 0.35952468 0 -0.020191965 1.0304709 1.0193906
|
||||
11400 0.34610624 0 0.03440148 1.0193906 1.0083102
|
||||
11500 0.3415612 0 0.1041929 1.0193906 1.0193906
|
||||
11600 0.34040042 0 0.13215705 1.0304709 1.0193906
|
||||
11700 0.33555094 0 0.12738686 1.0083102 1.0304709
|
||||
11800 0.3458647 0 0.10963398 1.0193906 1.0193906
|
||||
11100 0.33041202 0 -0.10703492 1.0304709 1.0193906
|
||||
11200 0.32442686 0 -0.084328121 1.0304709 1.0193906
|
||||
11300 0.35952468 0 -0.020191965 1.0304709 1.0083102
|
||||
11400 0.34610624 0 0.03440148 1.0193906 1.0193906
|
||||
11500 0.3415612 0 0.1041929 1.0193906 1.0083102
|
||||
11600 0.34040042 0 0.13215705 1.0304709 1.0083102
|
||||
11700 0.33555094 0 0.12738686 1.0415512 1.0193906
|
||||
11800 0.3458647 0 0.10963398 1.0083102 1.0193906
|
||||
11900 0.33836678 0 0.067253864 1.0193906 1.0193906
|
||||
12000 0.34853314 0 0.03201448 1.0193906 1.0083102
|
||||
12100 0.34600048 0 -0.034833402 1.0304709 1.0083102
|
||||
12100 0.34600048 0 -0.034833402 1.0304709 1.0193906
|
||||
12200 0.33145631 0 -0.09865675 1.0193906 1.0193906
|
||||
12300 0.32848884 0 -0.1248489 1.0193906 1.0193906
|
||||
12300 0.32848884 0 -0.1248489 1.0193906 1.0083102
|
||||
12400 0.3321344 0 -0.11266575 1.0083102 1.0083102
|
||||
12500 0.32622305 0 -0.061634993 1.0304709 1.0083102
|
||||
12600 0.36213537 0 -0.0090593315 1.0526316 1.0083102
|
||||
12700 0.34673866 0 0.036734645 1.0193906 1.0083102
|
||||
12800 0.34606618 0 0.086267678 1.0193906 1.0083102
|
||||
12900 0.34271431 0 0.12415522 1.0304709 1.0083102
|
||||
12900 0.34271431 0 0.12415522 1.0193906 1.0083102
|
||||
13000 0.31993287 0 0.13879926 1.0193906 1.0193906
|
||||
13100 0.3422918 0 0.11978905 1.0083102 1.0083102
|
||||
13200 0.33055236 0 0.062620483 1.0193906 1.0083102
|
||||
13300 0.34652207 0 0.0043833459 1.0304709 1.0193906
|
||||
13400 0.33574661 0 -0.04691024 1.0304709 1.0193906
|
||||
13500 0.33940837 0 -0.074241604 1.0304709 1.0193906
|
||||
13200 0.33055236 0 0.062620483 1.0083102 1.0083102
|
||||
13300 0.34652207 0 0.0043833459 1.0304709 1.0083102
|
||||
13400 0.33574661 0 -0.04691024 1.0304709 1.0083102
|
||||
13500 0.33940837 0 -0.074241604 1.0304709 1.0083102
|
||||
13600 0.32093414 0 -0.1078027 1.0193906 1.0083102
|
||||
13700 0.34336597 0 -0.10544097 1.0193906 1.0083102
|
||||
13800 0.35806461 0 -0.072531559 1.0193906 1.0083102
|
||||
13900 0.35209713 0 -0.018851408 1.0083102 1.0083102
|
||||
13900 0.35209713 0 -0.018851408 1.0193906 1.0083102
|
||||
14000 0.35702629 0 0.061046366 1.0083102 1.0083102
|
||||
14100 0.33234093 0 0.094086465 1.0083102 1.0083102
|
||||
14200 0.3459466 0 0.12186656 1.0193906 1.0083102
|
||||
14200 0.3459466 0 0.12186656 1.0193906 1.0193906
|
||||
14300 0.3327428 0 0.11396572 1.0193906 1.0083102
|
||||
14400 0.32409443 0 0.10658903 1.0193906 1.0193906
|
||||
14500 0.35022184 0 0.083558031 1.0083102 1.0193906
|
||||
14600 0.34823843 0 0.024605569 1.0083102 1.0083102
|
||||
14500 0.35022184 0 0.083558031 1.0083102 1.0083102
|
||||
14600 0.34823843 0 0.024605569 1.0083102 1.0193906
|
||||
14700 0.35298973 0 -0.040418888 1.0193906 1.0083102
|
||||
14800 0.33679845 0 -0.10067728 1.0193906 1.0083102
|
||||
14900 0.32790966 0 -0.10925568 1.0193906 1.0083102
|
||||
14900 0.32790966 0 -0.10925568 1.0193906 1.0193906
|
||||
15000 0.34208495 0 -0.09568004 1.0193906 1.0083102
|
||||
15100 0.33647529 0 -0.055652929 1.0083102 1.0083102
|
||||
15200 0.35328398 0 -0.020236536 1.0193906 1.0193906
|
||||
15300 0.34252669 0 0.026434179 1.0083102 1.0193906
|
||||
15200 0.35328398 0 -0.020236536 1.0415512 1.0193906
|
||||
15300 0.34252669 0 0.026434179 1.0304709 1.0083102
|
||||
15400 0.34409435 0 0.094410599 1.0304709 1.0083102
|
||||
15500 0.32288994 0 0.12034455 1.0415512 1.0083102
|
||||
15500 0.32288994 0 0.12034455 1.0304709 1.0193906
|
||||
15600 0.32109689 0 0.13645185 1.0193906 1.0083102
|
||||
15700 0.33681572 0 0.098607746 1.0415512 1.0083102
|
||||
15800 0.33635195 0 0.05570715 1.0193906 1.0193906
|
||||
15900 0.34289757 0 0.013849092 1.0304709 1.0193906
|
||||
15700 0.33681572 0 0.098607746 1.0415512 1.0193906
|
||||
15800 0.33635195 0 0.05570715 1.0193906 1.0083102
|
||||
15900 0.34289757 0 0.013849092 1.0304709 1.0083102
|
||||
16000 0.34225547 0 -0.035597548 1.0304709 1.0083102
|
||||
16100 0.33660991 0 -0.076931881 1.0193906 1.0193906
|
||||
16200 0.32802152 0 -0.12765884 1.0083102 1.0083102
|
||||
16200 0.32802152 0 -0.12765884 1.0083102 1.0193906
|
||||
16300 0.3469374 0 -0.10785455 1.0083102 1.0083102
|
||||
16400 0.34053641 0 -0.070259853 1.0193906 1.0083102
|
||||
16500 0.34610591 0 -0.014315306 1.0193906 1.0083102
|
||||
16500 0.34610591 0 -0.014315306 1.0193906 1.0193906
|
||||
16600 0.35109001 0 0.041251169 1.0304709 1.0083102
|
||||
16700 0.34336905 0 0.077996627 1.0193906 1.0083102
|
||||
16800 0.33277414 0 0.11053634 1.0083102 1.0083102
|
||||
16900 0.32183338 0 0.11680626 1.0193906 1.0083102
|
||||
17000 0.34044352 0 0.10806555 1.0193906 1.0083102
|
||||
17100 0.32967873 0 0.067759786 1.0304709 1.0193906
|
||||
17100 0.32967873 0 0.067759786 1.0193906 1.0193906
|
||||
17200 0.36172278 0 -0.0048631904 1.0304709 1.0083102
|
||||
17300 0.35619435 0 -0.04215545 1.0193906 1.0083102
|
||||
17400 0.34540936 0 -0.093994174 1.0193906 1.0083102
|
||||
|
|
@ -271,13 +288,13 @@ Step Temp E_pair Press f_10[3] f_10
|
|||
17600 0.3544756 0 -0.085660403 1.0193906 1.0083102
|
||||
17700 0.34505209 0 -0.069640515 1.0304709 1.0193906
|
||||
17800 0.36291124 0 -0.0063088133 1.0083102 1.0193906
|
||||
17900 0.34255705 0 0.046794555 1.0304709 1.0083102
|
||||
17900 0.34255705 0 0.046794555 1.0304709 1.0193906
|
||||
18000 0.34163238 0 0.11767705 1.0193906 1.0193906
|
||||
18100 0.3466445 0 0.1351712 1.0415512 1.0193906
|
||||
18200 0.33037668 0 0.12703659 1.0083102 1.0083102
|
||||
18300 0.33677404 0 0.10956306 1.0083102 1.0304709
|
||||
18400 0.34978954 0 0.087193072 1.0193906 1.0193906
|
||||
18500 0.33354363 0 0.051095814 1.0526316 1.0083102
|
||||
18500 0.33354363 0 0.051095814 1.0526316 1.0193906
|
||||
18600 0.34651729 0 0.0056245561 1.0304709 1.0193906
|
||||
18700 0.32622232 0 -0.047319269 1.0083102 1.0193906
|
||||
18800 0.32978847 0 -0.054929416 1.0304709 1.0193906
|
||||
|
|
@ -298,12 +315,12 @@ Step Temp E_pair Press f_10[3] f_10
|
|||
20300 0.34195438 0 0.072811099 1.0304709 1.0193906
|
||||
20400 0.31249563 0 0.10063541 1.0415512 1.0083102
|
||||
20500 0.31544938 0 0.1405794 1.0083102 1.0083102
|
||||
20600 0.30071644 0 0.12763486 1.0193906 1.0304709
|
||||
20600 0.30071644 0 0.12763486 1.0193906 1.0193906
|
||||
20700 0.2890265 0 0.1136651 1.0083102 1.0083102
|
||||
20800 0.28962296 0 0.094481978 1.0193906 1.0083102
|
||||
20900 0.29447212 0 0.0967165 1.0193906 1.0193906
|
||||
21000 0.31159961 0 0.067307231 1.0083102 1.0083102
|
||||
21100 0.30490648 0 0.017689358 1.0083102 1.0193906
|
||||
21100 0.30490648 0 0.017689358 1.0083102 1.0304709
|
||||
21200 0.30687262 0 -0.016055512 1.0193906 1.0193906
|
||||
21300 0.30083286 0 -0.0014988997 1.0193906 1.0083102
|
||||
21400 0.32070426 0 0.015960302 1.0083102 1.0083102
|
||||
|
|
@ -316,7 +333,7 @@ Step Temp E_pair Press f_10[3] f_10
|
|||
22100 0.34857705 0 0.032731746 1.0193906 1.0083102
|
||||
22200 0.34750227 0 0.0056917695 1.0193906 1.0083102
|
||||
22300 0.34766017 0 -0.0027090483 1.0193906 1.0083102
|
||||
22400 0.33426062 0 -0.023196063 1.0304709 1.0193906
|
||||
22400 0.33426062 0 -0.023196063 1.0304709 1.0083102
|
||||
22500 0.34174625 0 -0.025019717 1.0083102 1.0083102
|
||||
22600 0.3356145 0 -0.029707418 1.0304709 1.0193906
|
||||
22700 0.3362653 0 -0.035815733 1.0193906 1.0193906
|
||||
|
|
@ -328,13 +345,13 @@ Step Temp E_pair Press f_10[3] f_10
|
|||
23300 0.32965664 0 0.035989589 1.0193906 1.0083102
|
||||
23400 0.30927749 0 0.024581106 1.0193906 1.0083102
|
||||
23500 0.32890632 0 0.01092479 1.0304709 1.0193906
|
||||
23600 0.34137438 0 0.0094839745 1.0193906 1.0083102
|
||||
23600 0.34137438 0 0.0094839745 1.0193906 1.0193906
|
||||
23700 0.34512638 0 -0.012392771 1.0304709 1.0193906
|
||||
23800 0.31781354 0 -0.012908449 1.0193906 1.0193906
|
||||
23800 0.31781354 0 -0.012908449 1.0193906 1.0083102
|
||||
23900 0.32405513 0 -0.015018071 1.0415512 1.0193906
|
||||
24000 0.33549728 0 -0.012812915 1.0193906 1.0193906
|
||||
24100 0.31368736 0 -0.020818372 1.0304709 1.0193906
|
||||
24200 0.33533836 0 0.0056121057 1.0083102 1.0083102
|
||||
24100 0.31368736 0 -0.020818372 1.0083102 1.0083102
|
||||
24200 0.33533836 0 0.0056121057 1.0304709 1.0193906
|
||||
24300 0.32530627 0 0.018183931 1.0415512 1.0083102
|
||||
24400 0.31930662 0 0.027446878 1.0083102 1.0193906
|
||||
24500 0.33540302 0 0.040307455 1.0304709 1.0083102
|
||||
|
|
@ -344,14 +361,14 @@ Step Temp E_pair Press f_10[3] f_10
|
|||
24900 0.34727253 0 0.01670543 1.0193906 1.0083102
|
||||
25000 0.35120105 0 0.0038617562 1.0193906 1.0083102
|
||||
25100 0.32706871 0 -0.021196623 1.0415512 1.0193906
|
||||
25200 0.32915282 0 -0.017146508 1.0193906 1.0083102
|
||||
25300 0.32577518 0 -0.01312495 1.0193906 1.0304709
|
||||
25400 0.33286855 0 0.0014726193 1.0193906 1.0193906
|
||||
25200 0.32915282 0 -0.017146508 1.0083102 1.0193906
|
||||
25300 0.32577518 0 -0.01312495 1.0193906 1.0083102
|
||||
25400 0.33286855 0 0.0014726193 1.0415512 1.0193906
|
||||
25500 0.33002601 0 0.0080974022 1.0193906 1.0083102
|
||||
25600 0.34127655 0 0.014296091 1.0526316 1.0083102
|
||||
25700 0.34048065 0 0.022513032 1.0193906 1.0193906
|
||||
25800 0.33029079 0 0.038733531 1.0193906 1.0083102
|
||||
25900 0.33031324 0 0.026156982 1.0304709 1.0193906
|
||||
25700 0.34048065 0 0.022513032 1.0193906 1.0083102
|
||||
25800 0.33029079 0 0.038733531 1.0526316 1.0083102
|
||||
25900 0.33031324 0 0.026156982 1.0083102 1.0193906
|
||||
26000 0.32967371 0 0.028727383 1.0083102 1.0193906
|
||||
26100 0.33775718 0 0.015607478 1.0083102 1.0193906
|
||||
26200 0.35097144 0 0.012291703 1.0083102 1.0083102
|
||||
|
|
@ -360,20 +377,20 @@ Step Temp E_pair Press f_10[3] f_10
|
|||
26500 0.33580127 0 -0.0074168555 1.0193906 1.0193906
|
||||
26600 0.33063188 0 -0.020378601 1.0083102 1.0193906
|
||||
26700 0.33581846 0 -0.00084397268 1.0083102 1.0193906
|
||||
26800 0.32998532 0 0.015932208 1.0304709 1.0304709
|
||||
26800 0.32998532 0 0.015932208 1.0304709 1.0193906
|
||||
26900 0.33825444 0 0.010428603 1.0304709 1.0083102
|
||||
27000 0.32081518 0 0.019818223 1.0304709 1.0193906
|
||||
27000 0.32081518 0 0.019818223 1.0415512 1.0193906
|
||||
27100 0.31448098 0 0.020093416 1.0193906 1.0083102
|
||||
27200 0.32643684 0 0.021934917 1.0083102 1.0083102
|
||||
27200 0.32643684 0 0.021934917 1.0193906 1.0083102
|
||||
27300 0.33289466 0 0.023713072 1.0415512 1.0083102
|
||||
27400 0.32310744 0 0.024110945 1.0415512 1.0083102
|
||||
27500 0.33115619 0 0.0025776713 1.0304709 1.0083102
|
||||
27600 0.33295887 0 -0.010710764 1.0304709 1.0193906
|
||||
27700 0.32968876 0 -0.0064595905 1.0193906 1.0083102
|
||||
27500 0.33115619 0 0.0025776713 1.0304709 1.0193906
|
||||
27600 0.33295887 0 -0.010710764 1.0193906 1.0193906
|
||||
27700 0.32968876 0 -0.0064595905 1.0193906 1.0193906
|
||||
27800 0.34064581 0 -0.0086519116 1.0193906 1.0083102
|
||||
27900 0.33559187 0 -0.0055753593 1.0083102 1.0083102
|
||||
27900 0.33559187 0 -0.0055753593 1.0526316 1.0083102
|
||||
28000 0.32300727 0 -0.0004153384 1.0304709 1.0083102
|
||||
28100 0.32147461 0 -0.0058543412 1.0083102 1.0193906
|
||||
28100 0.32147461 0 -0.0058543412 1.0083102 1.0083102
|
||||
28200 0.35532383 0 0.013646951 1.0304709 1.0083102
|
||||
28300 0.31507942 0 0.026532255 1.0415512 1.0193906
|
||||
28400 0.32711006 0 0.033214981 1.0193906 1.0083102
|
||||
|
|
@ -396,66 +413,66 @@ Step Temp E_pair Press f_10[3] f_10
|
|||
30100 0.32598657 0 -0.0018860541 1.0415512 1.0193906
|
||||
30200 0.34855815 0 0.0017983372 1.0083102 1.0083102
|
||||
30300 0.33375921 0 0.0010991235 1.0083102 1.0193906
|
||||
30400 0.35008944 0 -0.0027316177 1.0415512 1.0083102
|
||||
30400 0.35008944 0 -0.0027316177 1.0193906 1.0083102
|
||||
30500 0.33279729 0 -0.0035788551 1.0193906 1.0193906
|
||||
30600 0.33868746 0 -0.0016249482 1.0083102 1.0193906
|
||||
30700 0.33597034 0 -0.0014524001 1.0193906 1.0193906
|
||||
30800 0.3227257 0 0.016353457 1.0415512 1.0193906
|
||||
30800 0.3227257 0 0.016353457 1.0193906 1.0193906
|
||||
30900 0.32676516 0 0.027396654 1.0193906 1.0083102
|
||||
31000 0.34083982 0 0.031606413 1.0415512 1.0193906
|
||||
31100 0.32165238 0 0.013583368 1.0193906 1.0083102
|
||||
31200 0.3428492 0 0.020486611 1.0304709 1.0193906
|
||||
31100 0.32165238 0 0.013583368 1.0083102 1.0083102
|
||||
31200 0.3428492 0 0.020486611 1.0304709 1.0083102
|
||||
31300 0.32372541 0 0.01215566 1.0083102 1.0083102
|
||||
31400 0.32734692 0 0.016229397 1.0083102 1.0083102
|
||||
31500 0.33089262 0 0.0060426618 1.0083102 1.0083102
|
||||
31600 0.34273493 0 -0.013456537 1.0083102 1.0193906
|
||||
31700 0.32723905 0 -0.019243766 1.0193906 1.0193906
|
||||
31700 0.32723905 0 -0.019243766 1.0193906 1.0083102
|
||||
31800 0.33636488 0 0.0027814902 1.0083102 1.0083102
|
||||
31900 0.32834805 0 0.00706877 1.0083102 1.0083102
|
||||
31900 0.32834805 0 0.00706877 1.0083102 1.0193906
|
||||
32000 0.33995148 0 0.0018383309 1.0193906 1.0193906
|
||||
32100 0.33412282 0 0.0076455933 1.0083102 1.0083102
|
||||
32200 0.34334884 0 0.023586129 1.0083102 1.0083102
|
||||
32300 0.32778925 0 0.020564321 1.0193906 1.0083102
|
||||
32400 0.33163443 0 0.038878463 1.0193906 1.0083102
|
||||
32500 0.32290345 0 0.022247461 1.0193906 1.0193906
|
||||
32600 0.34113954 0 0.010966365 1.0304709 1.0083102
|
||||
32500 0.32290345 0 0.022247461 1.0193906 1.0083102
|
||||
32600 0.34113954 0 0.010966365 1.0304709 1.0193906
|
||||
32700 0.33390633 0 0.0037777555 1.0193906 1.0083102
|
||||
32800 0.34385341 0 0.010556575 1.0193906 1.0193906
|
||||
32900 0.32137047 0 0.00022027143 1.0526316 1.0193906
|
||||
33000 0.32079172 0 -0.017261272 1.0193906 1.0193906
|
||||
32900 0.32137047 0 0.00022027143 1.0304709 1.0193906
|
||||
33000 0.32079172 0 -0.017261272 1.0193906 1.0083102
|
||||
33100 0.33570882 0 -0.0051942206 1.0083102 1.0083102
|
||||
33200 0.34320894 0 -0.011515281 1.0304709 1.0193906
|
||||
33300 0.32794746 0 -0.0018153673 1.0083102 1.0083102
|
||||
33200 0.34320894 0 -0.011515281 1.0193906 1.0083102
|
||||
33300 0.32794746 0 -0.0018153673 1.0083102 1.0193906
|
||||
33400 0.33060982 0 0.027118146 1.0193906 1.0083102
|
||||
33500 0.33641809 0 0.02143035 1.0083102 1.0083102
|
||||
33600 0.33643061 0 0.020833068 1.0193906 1.0083102
|
||||
33500 0.33641809 0 0.02143035 1.0083102 1.0193906
|
||||
33600 0.33643061 0 0.020833068 1.0304709 1.0083102
|
||||
33700 0.3485949 0 0.030918751 1.0193906 1.0083102
|
||||
33800 0.3283985 0 0.01947613 1.0193906 1.0083102
|
||||
33900 0.31959761 0 0.021128147 1.0083102 1.0193906
|
||||
33900 0.31959761 0 0.021128147 1.0083102 1.0304709
|
||||
34000 0.33897984 0 0.015270986 1.0193906 1.0083102
|
||||
34100 0.32392267 0 0.0020130852 1.0304709 1.0193906
|
||||
34200 0.33084514 0 -0.024316708 1.0193906 1.0083102
|
||||
34200 0.33084514 0 -0.024316708 1.0193906 1.0193906
|
||||
34300 0.3342259 0 -0.0059047764 1.0193906 1.0304709
|
||||
34400 0.33385098 0 0.0063818721 1.0193906 1.0083102
|
||||
34500 0.33255603 0 -0.01023837 1.0083102 1.0304709
|
||||
34600 0.34766173 0 0.0056703013 1.0193906 1.0083102
|
||||
34700 0.339822 0 0.0061648559 1.0083102 1.0193906
|
||||
34700 0.339822 0 0.0061648559 1.0193906 1.0193906
|
||||
34800 0.33902329 0 0.030037037 1.0415512 1.0193906
|
||||
34900 0.3216153 0 0.027996689 1.0304709 1.0083102
|
||||
35000 0.32701056 0 0.024778517 1.0193906 1.0193906
|
||||
35100 0.3124942 0 0.011316548 1.0193906 1.0193906
|
||||
35200 0.34486416 0 0.011670127 1.0193906 1.0193906
|
||||
34900 0.3216153 0 0.027996689 1.0083102 1.0083102
|
||||
35000 0.32701056 0 0.024778517 1.0193906 1.0083102
|
||||
35100 0.3124942 0 0.011316548 1.0304709 1.0193906
|
||||
35200 0.34486416 0 0.011670127 1.0083102 1.0083102
|
||||
35300 0.33275353 0 0.020491246 1.0193906 1.0193906
|
||||
35400 0.33618763 0 0.014678874 1.0083102 1.0083102
|
||||
35500 0.32352282 0 -0.018568683 1.0193906 1.0193906
|
||||
35600 0.32617903 0 -0.012796912 1.0193906 1.0193906
|
||||
35700 0.32378048 0 -0.021318585 1.0193906 1.0083102
|
||||
35600 0.32617903 0 -0.012796912 1.0193906 1.0304709
|
||||
35700 0.32378048 0 -0.021318585 1.0193906 1.0193906
|
||||
35800 0.3371086 0 -0.0023678632 1.0193906 1.0193906
|
||||
35900 0.33818476 0 0.011197742 1.0193906 1.0083102
|
||||
36000 0.35142144 0 0.022520935 1.0083102 1.0193906
|
||||
36100 0.35147297 0 0.020277852 1.0193906 1.0083102
|
||||
36200 0.33489465 0 0.014564878 1.0415512 1.0083102
|
||||
36300 0.33841515 0 0.036439962 1.0193906 1.0193906
|
||||
36200 0.33489465 0 0.014564878 1.0415512 1.0193906
|
||||
36300 0.33841515 0 0.036439962 1.0193906 1.0083102
|
||||
36400 0.32301096 0 0.019966746 1.0304709 1.0083102
|
||||
36500 0.35612028 0 0.036509556 1.0083102 1.0083102
|
||||
36600 0.33841597 0 -0.0042180605 1.0193906 1.0193906
|
||||
|
|
@ -464,9 +481,9 @@ Step Temp E_pair Press f_10[3] f_10
|
|||
36900 0.35003816 0 -0.0021184393 1.0083102 1.0083102
|
||||
37000 0.32965041 0 -0.020900951 1.0193906 1.0083102
|
||||
37100 0.34653095 0 -0.013667977 1.0193906 1.0083102
|
||||
37200 0.35019871 0 -0.0071740923 1.0083102 1.0193906
|
||||
37200 0.35019871 0 -0.0071740923 1.0193906 1.0304709
|
||||
37300 0.34859745 0 0.02006041 1.0304709 1.0083102
|
||||
37400 0.35739859 0 0.020892822 1.0193906 1.0083102
|
||||
37400 0.35739859 0 0.020892822 1.0304709 1.0083102
|
||||
37500 0.34128859 0 0.041072111 1.0193906 1.0193906
|
||||
37600 0.33781905 0 0.023376738 1.0193906 1.0083102
|
||||
37700 0.32961874 0 0.030953741 1.0193906 1.0083102
|
||||
|
|
@ -493,21 +510,21 @@ Step Temp E_pair Press f_10[3] f_10
|
|||
39800 0.34878036 0 0.0092881327 1.0083102 1.0193906
|
||||
39900 0.35225411 0 -0.011341599 1.0083102 1.0193906
|
||||
40000 0.36309266 0 0.0050869295 1.0304709 1.0083102
|
||||
Loop time of 1.17534 on 4 procs for 40000 steps with 361 atoms
|
||||
Loop time of 1.12306 on 4 procs for 40000 steps with 361 atoms
|
||||
|
||||
Performance: 14702186.196 tau/day, 34032.838 timesteps/s
|
||||
99.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 15386559.518 tau/day, 35617.036 timesteps/s
|
||||
90.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.019205 | 0.020313 | 0.022204 | 0.8 | 1.73
|
||||
Bond | 0.21255 | 0.23651 | 0.26839 | 4.9 | 20.12
|
||||
Neigh | 0.16301 | 0.16427 | 0.16578 | 0.3 | 13.98
|
||||
Comm | 0.33528 | 0.37951 | 0.4139 | 5.3 | 32.29
|
||||
Output | 0.0084457 | 0.0089972 | 0.010254 | 0.8 | 0.77
|
||||
Modify | 0.15906 | 0.16078 | 0.16308 | 0.4 | 13.68
|
||||
Other | | 0.205 | | | 17.44
|
||||
Pair | 0.023094 | 0.023348 | 0.023582 | 0.1 | 2.08
|
||||
Bond | 0.17827 | 0.19268 | 0.21984 | 3.7 | 17.16
|
||||
Neigh | 0.18144 | 0.18231 | 0.18323 | 0.1 | 16.23
|
||||
Comm | 0.23759 | 0.28095 | 0.30794 | 5.0 | 25.02
|
||||
Output | 0.0062952 | 0.013342 | 0.034226 | 10.4 | 1.19
|
||||
Modify | 0.2379 | 0.24327 | 0.25076 | 0.9 | 21.66
|
||||
Other | | 0.1871 | | | 16.66
|
||||
|
||||
Nlocal: 90.25 ave 91 max 89 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
|
|
@ -0,0 +1,227 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000549078 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 weight store WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.753 | 4.944 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 3.7099 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 58222.644 tau/day, 134.775 timesteps/s
|
||||
99.2% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.5145 | 2.5951 | 2.6756 | 5.0 | 69.95
|
||||
Neigh | 0.8388 | 0.88634 | 0.93387 | 5.0 | 23.89
|
||||
Comm | 0.17027 | 0.20258 | 0.23489 | 7.2 | 5.46
|
||||
Output | 0.00029612 | 0.00032723 | 0.00035834 | 0.0 | 0.01
|
||||
Modify | 0.016136 | 0.017057 | 0.017979 | 0.7 | 0.46
|
||||
Other | | 0.008504 | | | 0.23
|
||||
|
||||
Nlocal: 2000 ave 2157 max 1843 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10465.5 ave 10840 max 10091 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 305706 max 290433 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.035
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.944 | 4.947 | 4.951 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
Loop time of 3.70634 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 58278.514 tau/day, 134.904 timesteps/s
|
||||
99.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.5536 | 2.6173 | 2.6811 | 3.9 | 70.62
|
||||
Neigh | 0.82942 | 0.88683 | 0.94424 | 6.1 | 23.93
|
||||
Comm | 0.16927 | 0.17474 | 0.1802 | 1.3 | 4.71
|
||||
Output | 0.00030422 | 0.00033307 | 0.00036192 | 0.0 | 0.01
|
||||
Modify | 0.016714 | 0.017824 | 0.018933 | 0.8 | 0.48
|
||||
Other | | 0.009277 | | | 0.25
|
||||
|
||||
Nlocal: 2000 ave 2136 max 1864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10413.5 ave 10877 max 9950 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 312313 max 289358 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.418
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.951 | 5.142 | 5.334 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418133 4738.2137
|
||||
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
|
||||
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
|
||||
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
|
||||
1450 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
Loop time of 4.8272 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 44746.478 tau/day, 103.580 timesteps/s
|
||||
98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.9951 | 2.6814 | 3.3676 | 41.9 | 55.55
|
||||
Neigh | 0.82826 | 0.90961 | 0.99095 | 8.5 | 18.84
|
||||
Comm | 0.44043 | 1.2083 | 1.9762 | 69.9 | 25.03
|
||||
Output | 0.00034881 | 0.0003655 | 0.00038218 | 0.0 | 0.01
|
||||
Modify | 0.016762 | 0.01755 | 0.018337 | 0.6 | 0.36
|
||||
Other | | 0.01001 | | | 0.21
|
||||
|
||||
Nlocal: 2000 ave 2564 max 1436 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10334 ave 10752 max 9916 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 302958 ave 499873 max 106044 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 605917
|
||||
Ave neighs/atom = 151.479
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.955 | 5.336 | 5.717 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
1550 0.53713591 -6.2504068 0 -5.4449044 -1.7647087 4738.2137
|
||||
1600 0.5467956 -6.2646482 0 -5.4446599 -1.8115778 4738.2137
|
||||
1650 0.53806575 -6.2519004 0 -5.4450036 -1.7409135 4738.2137
|
||||
1700 0.5347949 -6.2468958 0 -5.444904 -1.7162322 4738.2137
|
||||
1750 0.53714528 -6.2506529 0 -5.4451365 -1.7340402 4738.2137
|
||||
1800 0.5274989 -6.2358675 0 -5.444817 -1.6874989 4738.2137
|
||||
1850 0.54585906 -6.2629475 0 -5.4443636 -1.7758918 4738.2137
|
||||
1900 0.5301071 -6.2387551 0 -5.4437932 -1.6381903 4738.2137
|
||||
1950 0.54288149 -6.2582818 0 -5.4441632 -1.7367819 4738.2137
|
||||
2000 0.52766162 -6.2348587 0 -5.4435642 -1.5589151 4738.2137
|
||||
Loop time of 4.90351 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 44050.062 tau/day, 101.968 timesteps/s
|
||||
98.1% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.9937 | 2.6502 | 3.3067 | 40.3 | 54.05
|
||||
Neigh | 0.81645 | 0.88655 | 0.95664 | 7.4 | 18.08
|
||||
Comm | 0.61197 | 1.3389 | 2.0659 | 62.8 | 27.31
|
||||
Output | 0.00036287 | 0.0003773 | 0.00039172 | 0.0 | 0.01
|
||||
Modify | 0.016585 | 0.017429 | 0.018274 | 0.6 | 0.36
|
||||
Other | | 0.01003 | | | 0.20
|
||||
|
||||
Nlocal: 2000 ave 2564 max 1436 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10256 ave 10620 max 9892 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 303988 ave 502064 max 105911 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 607975
|
||||
Ave neighs/atom = 151.994
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:17
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -13,6 +14,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000421762 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
|
|
@ -51,13 +53,18 @@ fix 1 all nve
|
|||
thermo 50
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
Memory usage per processor = 3.0442 Mbytes
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
|
|
@ -70,34 +77,34 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 2.33547 on 4 procs for 500 steps with 4000 atoms
|
||||
Loop time of 2.69458 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 92486.710 tau/day, 214.090 timesteps/s
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 80160.913 tau/day, 185.558 timesteps/s
|
||||
94.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1405 | 1.4342 | 1.6755 | 19.8 | 61.41
|
||||
Neigh | 0.26612 | 0.40331 | 0.57095 | 21.3 | 17.27
|
||||
Comm | 0.3676 | 0.47776 | 0.60114 | 14.4 | 20.46
|
||||
Output | 0.00025606 | 0.00029331 | 0.00032091 | 0.1 | 0.01
|
||||
Modify | 0.0068483 | 0.008993 | 0.012159 | 2.3 | 0.39
|
||||
Other | | 0.01091 | | | 0.47
|
||||
Pair | 1.0903 | 1.4509 | 1.7199 | 22.5 | 53.84
|
||||
Neigh | 0.31688 | 0.47906 | 0.71852 | 24.2 | 17.78
|
||||
Comm | 0.60463 | 0.72402 | 0.84257 | 12.7 | 26.87
|
||||
Output | 0.00035119 | 0.00067121 | 0.0015202 | 0.0 | 0.02
|
||||
Modify | 0.00811 | 0.010936 | 0.014029 | 2.7 | 0.41
|
||||
Other | | 0.02904 | | | 1.08
|
||||
|
||||
Nlocal: 1000 ave 1541 max 597 min
|
||||
Nlocal: 1000 ave 1504 max 634 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8756.5 ave 9859 max 8068 min
|
||||
Nghost: 8759.25 ave 9896 max 8021 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149308 ave 164475 max 126288 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Neighs: 149308 ave 179946 max 116419 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.308
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.06519 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
|
||||
|
|
@ -110,27 +117,27 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
Loop time of 2.16422 on 4 procs for 500 steps with 4000 atoms
|
||||
Loop time of 2.64502 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 99804.786 tau/day, 231.030 timesteps/s
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 81662.873 tau/day, 189.034 timesteps/s
|
||||
93.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1704 | 1.3643 | 1.5256 | 13.9 | 63.04
|
||||
Neigh | 0.252 | 0.39989 | 0.57798 | 23.0 | 18.48
|
||||
Comm | 0.36005 | 0.38026 | 0.399 | 2.7 | 17.57
|
||||
Output | 0.00026989 | 0.00029516 | 0.00030947 | 0.1 | 0.01
|
||||
Modify | 0.0062692 | 0.0085821 | 0.011907 | 2.6 | 0.40
|
||||
Other | | 0.01089 | | | 0.50
|
||||
Pair | 1.1279 | 1.4127 | 1.6268 | 18.0 | 53.41
|
||||
Neigh | 0.32225 | 0.49572 | 0.76053 | 26.2 | 18.74
|
||||
Comm | 0.64504 | 0.6974 | 0.75498 | 5.7 | 26.37
|
||||
Output | 0.00035477 | 0.00062996 | 0.001343 | 0.0 | 0.02
|
||||
Modify | 0.0077929 | 0.010538 | 0.013856 | 2.6 | 0.40
|
||||
Other | | 0.02803 | | | 1.06
|
||||
|
||||
Nlocal: 1000 ave 1546 max 611 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8720 ave 9802 max 8007 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150170 ave 167512 max 125941 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
Nlocal: 1000 ave 1437 max 597 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Nghost: 8674 ave 9370 max 8013 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Neighs: 150170 ave 187030 max 102149 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
|
||||
Total # of neighbors = 600678
|
||||
Ave neighs/atom = 150.169
|
||||
|
|
@ -138,7 +145,7 @@ Neighbor list builds = 53
|
|||
Dangerous builds = 0
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
|
||||
run 500
|
||||
Memory usage per processor = 3.04802 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
|
||||
|
|
@ -150,71 +157,71 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
|
||||
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
|
||||
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
|
||||
Loop time of 2.17454 on 4 procs for 500 steps with 4000 atoms
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137
|
||||
Loop time of 2.61342 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 99331.198 tau/day, 229.933 timesteps/s
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 82650.254 tau/day, 191.320 timesteps/s
|
||||
93.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1909 | 1.3814 | 1.5474 | 12.7 | 63.53
|
||||
Neigh | 0.24882 | 0.38781 | 0.5563 | 22.6 | 17.83
|
||||
Comm | 0.35985 | 0.38559 | 0.4055 | 3.0 | 17.73
|
||||
Output | 0.00030994 | 0.00033677 | 0.00035214 | 0.1 | 0.02
|
||||
Modify | 0.0060136 | 0.008362 | 0.011491 | 2.6 | 0.38
|
||||
Other | | 0.01102 | | | 0.51
|
||||
Pair | 1.222 | 1.4442 | 1.5812 | 12.3 | 55.26
|
||||
Neigh | 0.29672 | 0.48201 | 0.73859 | 27.6 | 18.44
|
||||
Comm | 0.59138 | 0.65738 | 0.70906 | 6.5 | 25.15
|
||||
Output | 0.00036502 | 0.00091559 | 0.0020845 | 0.0 | 0.04
|
||||
Modify | 0.0095406 | 0.012674 | 0.017643 | 2.8 | 0.48
|
||||
Other | | 0.01621 | | | 0.62
|
||||
|
||||
Nlocal: 1000 ave 1555 max 581 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8695.5 ave 9791 max 8011 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150494 ave 160074 max 132359 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Nlocal: 1000 ave 1446 max 670 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8641 ave 9376 max 8019 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Neighs: 150494 ave 184085 max 105390 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 601974
|
||||
Ave neighs/atom = 150.494
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.06519 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137
|
||||
1550 0.55327018 -6.2750125 0 -5.4453148 -1.9506585 4738.2137
|
||||
1600 0.54419003 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
|
||||
1650 0.54710035 -6.2661979 0 -5.4457525 -1.8882833 4738.2137
|
||||
1700 0.53665692 -6.2504957 0 -5.4457116 -1.8068001 4738.2137
|
||||
1750 0.54864726 -6.2681127 0 -5.4453476 -1.8662658 4738.2137
|
||||
1800 0.54476256 -6.2615132 0 -5.4445736 -1.8352921 4738.2137
|
||||
1850 0.54142913 -6.2555501 0 -5.4436094 -1.8005632 4738.2137
|
||||
1900 0.53992543 -6.2541365 0 -5.4444509 -1.7768749 4738.2137
|
||||
1950 0.54666257 -6.2641014 0 -5.4443125 -1.7947215 4738.2137
|
||||
2000 0.54557432 -6.2625445 0 -5.4443876 -1.8072402 4738.2137
|
||||
Loop time of 2.13804 on 4 procs for 500 steps with 4000 atoms
|
||||
1600 0.5441901 -6.2612622 0 -5.4451811 -1.8559436 4738.2137
|
||||
1650 0.54710046 -6.2661938 0 -5.4457483 -1.8882766 4738.2137
|
||||
1700 0.5366569 -6.2504957 0 -5.4457116 -1.8067998 4738.2137
|
||||
1750 0.5486468 -6.2681121 0 -5.4453476 -1.8662631 4738.2137
|
||||
1800 0.54476176 -6.2615037 0 -5.4445653 -1.8352743 4738.2137
|
||||
1850 0.5414305 -6.2555519 0 -5.4436091 -1.8005747 4738.2137
|
||||
1900 0.53992655 -6.2541344 0 -5.444447 -1.7768718 4738.2137
|
||||
1950 0.54666071 -6.2640943 0 -5.4443082 -1.7947052 4738.2137
|
||||
2000 0.54556196 -6.2625262 0 -5.4443879 -1.8071631 4738.2137
|
||||
Loop time of 2.81593 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 101026.937 tau/day, 233.859 timesteps/s
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 76706.532 tau/day, 177.561 timesteps/s
|
||||
90.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2063 | 1.3671 | 1.4849 | 9.7 | 63.94
|
||||
Neigh | 0.25593 | 0.41674 | 0.59932 | 24.5 | 19.49
|
||||
Comm | 0.25287 | 0.33513 | 0.39698 | 9.9 | 15.67
|
||||
Output | 0.00024056 | 0.00026721 | 0.00028205 | 0.1 | 0.01
|
||||
Modify | 0.0058651 | 0.0082419 | 0.011365 | 2.7 | 0.39
|
||||
Other | | 0.01061 | | | 0.50
|
||||
Pair | 1.2508 | 1.4839 | 1.6521 | 13.4 | 52.70
|
||||
Neigh | 0.34188 | 0.54016 | 0.82358 | 27.6 | 19.18
|
||||
Comm | 0.70575 | 0.75254 | 0.80167 | 4.6 | 26.72
|
||||
Output | 0.00041604 | 0.001362 | 0.0041099 | 4.3 | 0.05
|
||||
Modify | 0.010564 | 0.013653 | 0.018 | 2.7 | 0.48
|
||||
Other | | 0.02432 | | | 0.86
|
||||
|
||||
Nlocal: 1000 ave 1513 max 612 min
|
||||
Nlocal: 1000 ave 1555 max 569 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8685.25 ave 9861 max 7992 min
|
||||
Nghost: 8672.75 ave 9821 max 7993 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
Neighs: 151657 ave 173252 max 122114 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
Neighs: 151656 ave 164603 max 133455 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 606628
|
||||
Ave neighs/atom = 151.657
|
||||
Total # of neighbors = 606625
|
||||
Ave neighs/atom = 151.656
|
||||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:08
|
||||
Total wall time: 0:00:10
|
||||
|
|
@ -0,0 +1,195 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000517368 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000522375 seconds
|
||||
iteration count = 1
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
Loop time of 1.96356 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 55002.186 tau/day, 127.320 timesteps/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0024 | 1.243 | 1.4835 | 21.6 | 63.30
|
||||
Neigh | 0.3963 | 0.41601 | 0.43572 | 3.1 | 21.19
|
||||
Comm | 0.032948 | 0.29324 | 0.55353 | 48.1 | 14.93
|
||||
Output | 0.00013924 | 0.00014722 | 0.00015521 | 0.0 | 0.01
|
||||
Modify | 0.0072696 | 0.0073524 | 0.0074351 | 0.1 | 0.37
|
||||
Other | | 0.003842 | | | 0.20
|
||||
|
||||
Nlocal: 2000 ave 2051 max 1949 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10443 ave 10506 max 10380 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 363449 max 233215 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
rebalancing time: 0.000424623 seconds
|
||||
iteration count = 3
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1.91926 1.6972
|
||||
initial/final imbalance factor = 1.15689 1.02304
|
||||
x cuts: 0 0.4375 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.685 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
Loop time of 1.84751 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 58457.127 tau/day, 135.317 timesteps/s
|
||||
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1214 | 1.2291 | 1.3368 | 9.7 | 66.53
|
||||
Neigh | 0.37418 | 0.41926 | 0.46434 | 7.0 | 22.69
|
||||
Comm | 0.033842 | 0.18738 | 0.34091 | 35.5 | 10.14
|
||||
Output | 0.00016665 | 0.00018752 | 0.00020838 | 0.0 | 0.01
|
||||
Modify | 0.0062993 | 0.0072798 | 0.0082603 | 1.1 | 0.39
|
||||
Other | | 0.00428 | | | 0.23
|
||||
|
||||
Nlocal: 2000 ave 2284 max 1716 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10450 ave 10742 max 10158 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298063 ave 326003 max 270123 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596126
|
||||
Ave neighs/atom = 149.031
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
rebalancing time: 0.000502825 seconds
|
||||
iteration count = 3
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1.80118 1.79434
|
||||
initial/final imbalance factor = 1.0927 1.08854
|
||||
x cuts: 0 0.507812 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
|
||||
Loop time of 2.03694 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 53020.655 tau/day, 122.733 timesteps/s
|
||||
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.92132 | 1.2301 | 1.5389 | 27.8 | 60.39
|
||||
Neigh | 0.3924 | 0.42313 | 0.45386 | 4.7 | 20.77
|
||||
Comm | 0.032816 | 0.37246 | 0.71211 | 55.7 | 18.29
|
||||
Output | 0.00013733 | 0.00014532 | 0.0001533 | 0.0 | 0.01
|
||||
Modify | 0.0069692 | 0.0072372 | 0.0075052 | 0.3 | 0.36
|
||||
Other | | 0.003856 | | | 0.19
|
||||
|
||||
Nlocal: 2000 ave 2097 max 1903 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10439.5 ave 10561 max 10318 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 299628 ave 378859 max 220397 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 599256
|
||||
Ave neighs/atom = 149.814
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:05
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000427961 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
|
|
@ -36,13 +38,18 @@ group slow type 2
|
|||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
rebalancing time: 0.000463963 seconds
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000848055 seconds
|
||||
iteration count = 2
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1200 1200
|
||||
|
|
@ -63,7 +70,7 @@ fix 1 all nve
|
|||
|
||||
thermo 50
|
||||
run 250
|
||||
Memory usage per processor = 2.77892 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.713 | 4.188 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
|
|
@ -71,20 +78,20 @@ Step Temp E_pair E_mol TotEng Press
|
|||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 1.40211 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.50594 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 77026.670 tau/day, 178.302 timesteps/s
|
||||
98.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 71716.080 tau/day, 166.009 timesteps/s
|
||||
96.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.35738 | 0.65181 | 1.1696 | 41.3 | 46.49
|
||||
Neigh | 0.13196 | 0.17021 | 0.20914 | 7.5 | 12.14
|
||||
Comm | 0.034142 | 0.57176 | 0.88483 | 44.5 | 40.78
|
||||
Output | 0.0001142 | 0.0001266 | 0.00014806 | 0.1 | 0.01
|
||||
Modify | 0.0023732 | 0.0032824 | 0.0044029 | 1.3 | 0.23
|
||||
Other | | 0.004928 | | | 0.35
|
||||
Pair | 0.34764 | 0.66777 | 1.2288 | 43.4 | 44.34
|
||||
Neigh | 0.1594 | 0.20524 | 0.2451 | 7.5 | 13.63
|
||||
Comm | 0.039175 | 0.62421 | 0.93047 | 45.4 | 41.45
|
||||
Output | 0.00015855 | 0.00024235 | 0.00047231 | 0.0 | 0.02
|
||||
Modify | 0.0028908 | 0.0039527 | 0.0049407 | 1.2 | 0.26
|
||||
Other | | 0.004522 | | | 0.30
|
||||
|
||||
Nlocal: 1000 ave 1263 max 712 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
|
|
@ -98,16 +105,16 @@ Ave neighs/atom = 149.325
|
|||
Neighbor list builds = 23
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
rebalancing time: 0.000343084 seconds
|
||||
iteration count = 5
|
||||
rebalancing time: 0.000421047 seconds
|
||||
iteration count = 4
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1.35965 0.878579
|
||||
initial/final imbalance factor = 1.65405 1.06882
|
||||
x cuts: 0 0.304688 0.460938 0.634766 1
|
||||
initial/final max load/proc = 1.45871 0.956175
|
||||
initial/final imbalance factor = 1.6709 1.09526
|
||||
x cuts: 0 0.296875 0.453125 0.628906 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Memory usage per processor = 2.78273 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.907 | 4.192 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
|
||||
|
|
@ -115,43 +122,43 @@ Step Temp E_pair E_mol TotEng Press
|
|||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
Loop time of 1.06588 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.24397 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 101324.291 tau/day, 234.547 timesteps/s
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 86819.073 tau/day, 200.970 timesteps/s
|
||||
95.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.45977 | 0.64931 | 0.82184 | 17.0 | 60.92
|
||||
Neigh | 0.11586 | 0.17099 | 0.23942 | 12.5 | 16.04
|
||||
Comm | 0.10905 | 0.23692 | 0.35707 | 18.4 | 22.23
|
||||
Output | 0.00011897 | 0.00014734 | 0.00017262 | 0.2 | 0.01
|
||||
Modify | 0.0020723 | 0.0032738 | 0.0047829 | 2.0 | 0.31
|
||||
Other | | 0.005239 | | | 0.49
|
||||
Pair | 0.4612 | 0.67729 | 0.88321 | 20.9 | 54.45
|
||||
Neigh | 0.14175 | 0.20919 | 0.28903 | 13.7 | 16.82
|
||||
Comm | 0.19855 | 0.34785 | 0.48428 | 18.8 | 27.96
|
||||
Output | 0.00016665 | 0.00030792 | 0.00066757 | 0.0 | 0.02
|
||||
Modify | 0.0027177 | 0.0053391 | 0.010109 | 4.1 | 0.43
|
||||
Other | | 0.003992 | | | 0.32
|
||||
|
||||
Nlocal: 1000 ave 1435 max 639 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8679.75 ave 9430 max 7994 min
|
||||
Nlocal: 1000 ave 1462 max 652 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8657 ave 9421 max 7969 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Neighs: 149356 ave 195930 max 106343 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Neighs: 149356 ave 184268 max 102258 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 597424
|
||||
Ave neighs/atom = 149.356
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
rebalancing time: 0.000194073 seconds
|
||||
iteration count = 4
|
||||
rebalancing time: 0.000288963 seconds
|
||||
iteration count = 5
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 0.948736 0.898491
|
||||
initial/final imbalance factor = 1.15657 1.09532
|
||||
x cuts: 0 0.314453 0.451172 0.602173 1
|
||||
initial/final max load/proc = 1.03814 0.978524
|
||||
initial/final imbalance factor = 1.17108 1.10383
|
||||
x cuts: 0 0.301758 0.448242 0.60144 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Memory usage per processor = 2.7999 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.804 | 3.927 | 4.209 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834
|
||||
|
|
@ -159,27 +166,27 @@ Step Temp E_pair E_mol TotEng Press
|
|||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
Loop time of 1.02789 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.14445 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 105069.856 tau/day, 243.217 timesteps/s
|
||||
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 94368.537 tau/day, 218.446 timesteps/s
|
||||
98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.51012 | 0.64726 | 0.75553 | 11.2 | 62.97
|
||||
Neigh | 0.10374 | 0.17664 | 0.25597 | 15.7 | 17.19
|
||||
Comm | 0.10147 | 0.19583 | 0.28425 | 16.9 | 19.05
|
||||
Output | 0.00011802 | 0.000139 | 0.00015593 | 0.1 | 0.01
|
||||
Modify | 0.0017936 | 0.0032012 | 0.0047436 | 2.3 | 0.31
|
||||
Other | | 0.004817 | | | 0.47
|
||||
Pair | 0.52287 | 0.67351 | 0.79602 | 13.2 | 58.85
|
||||
Neigh | 0.14306 | 0.21848 | 0.31638 | 16.2 | 19.09
|
||||
Comm | 0.19457 | 0.24404 | 0.29562 | 7.2 | 21.32
|
||||
Output | 0.00016236 | 0.00029993 | 0.00065851 | 0.0 | 0.03
|
||||
Modify | 0.0024104 | 0.0038835 | 0.0057485 | 2.3 | 0.34
|
||||
Other | | 0.004232 | | | 0.37
|
||||
|
||||
Nlocal: 1000 ave 1518 max 524 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Nghost: 8714.5 ave 9870 max 7980 min
|
||||
Nlocal: 1000 ave 1522 max 593 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8754 ave 9866 max 8002 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149124 ave 173877 max 119242 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
Neighs: 149124 ave 182694 max 120516 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 596497
|
||||
Ave neighs/atom = 149.124
|
||||
|
|
@ -0,0 +1,209 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.000478506 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom c_1%10
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.061 | 3.065 | 3.07 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -29.143179 -1.2407285 2 1.0193906
|
||||
100 26.269576 -29.713313 7.9052334 1.1135734 1.0027701
|
||||
200 26.368336 -29.809962 1.6412462 1.0803324 1.0027701
|
||||
300 26.479082 -29.920083 2.3678653 1.1578947 1.0083102
|
||||
400 26.522239 -29.965537 6.6787858 1.1578947 1.0083102
|
||||
500 25.725591 -29.168034 0.67065285 1.1024931 1.0083102
|
||||
600 26.247693 -29.692706 7.9887712 1.1301939 1.0027701
|
||||
700 26.237368 -29.676926 1.5987214 1.1578947 1.0027701
|
||||
800 25.889643 -29.431589 4.6160859 1.1523546 1.0027701
|
||||
900 23.635295 -27.372963 9.029962 1.1468144 1.0027701
|
||||
1000 22.571904 -25.87422 1.8936085 1.1191136 1.0083102
|
||||
1100 17.493795 -21.447274 9.502619 1.0747922 1.0027701
|
||||
1200 17.214459 -20.726965 6.3578919 1.0193906 1.0083102
|
||||
1300 16.424217 -19.757401 3.9026861 1.0083102 1.0027701
|
||||
1400 15.051731 -18.13464 1.7558146 1.0249307 1.0027701
|
||||
1500 13.966718 -17.051915 1.4843674 1.0470914 1.0027701
|
||||
1600 13.615641 -16.582695 1.7845355 1.0415512 1.0027701
|
||||
1700 13.278822 -16.278248 1.8263176 1.0470914 1.0083102
|
||||
1800 12.680841 -15.81089 2.0096239 1.0415512 1.0027701
|
||||
1900 12.039167 -14.99225 1.4379549 1.0360111 1.0027701
|
||||
2000 12.298923 -15.188233 1.6287319 1.0249307 1.0027701
|
||||
2100 12.048347 -14.947484 1.0583787 1.0304709 1.0027701
|
||||
2200 12.024664 -14.91864 1.0617555 1.0304709 1.0027701
|
||||
2300 11.878263 -14.769923 1.2892425 1.0360111 1.0027701
|
||||
2400 11.578448 -14.525725 1.2925126 1.0083102 1.0027701
|
||||
2500 11.948793 -14.736647 1.5473169 1.0249307 1.0027701
|
||||
2600 11.933924 -14.725605 1.3673896 1.0249307 1.0027701
|
||||
2700 11.622855 -14.414518 1.3035925 1.0304709 1.0083102
|
||||
2800 10.600538 -13.451379 1.3422508 1.0138504 1.0027701
|
||||
2900 10.404739 -13.242902 1.3070821 1.0083102 1.0027701
|
||||
3000 10.73199 -13.60699 0.92518136 1.0138504 1.0027701
|
||||
3100 10.807664 -13.624775 1.3037969 1.0193906 1.0027701
|
||||
3200 10.393964 -13.212022 0.72081929 1.0027701 1.0027701
|
||||
3300 9.8733371 -12.65719 1.1606833 1.0138504 1.0027701
|
||||
3400 9.6206594 -12.349773 0.69859994 1.0138504 1.0027701
|
||||
3500 9.5882688 -12.32291 1.0028888 1.0138504 1.0027701
|
||||
3600 9.693129 -12.441628 0.94751509 1.0193906 1.0083102
|
||||
3700 9.3727837 -12.162354 1.9639195 1.0027701 1.0027701
|
||||
3800 9.1011581 -11.860999 1.0253876 1.0083102 1.0027701
|
||||
3900 8.6637799 -11.44226 1.4848652 1.0027701 1.0027701
|
||||
4000 9.0454579 -11.770928 0.82719098 1.0083102 1.0083102
|
||||
4100 8.5574492 -11.30614 0.82422479 1.0193906 1.0027701
|
||||
4200 8.5903538 -11.322978 0.45091349 1.0027701 1.0027701
|
||||
4300 8.540208 -11.282844 0.55403945 1.0027701 1.0027701
|
||||
4400 7.7043293 -10.372194 0.80170046 1.0027701 1.0027701
|
||||
4500 7.3429905 -9.9970461 0.77097228 1.0193906 1.0027701
|
||||
4600 7.35485 -9.9992837 0.66531873 1.0027701 1.0027701
|
||||
4700 7.3278467 -9.9885021 0.99577458 1.0193906 1.0027701
|
||||
4800 7.8179777 -10.468758 0.56434522 1.0138504 1.0083102
|
||||
4900 7.571002 -10.215558 0.81064116 1.0138504 1.0027701
|
||||
5000 7.5326417 -10.224594 0.86387082 1.0083102 1.0027701
|
||||
5100 7.8120521 -10.468885 0.86739094 1.0027701 1.0027701
|
||||
5200 7.2949975 -10.041278 1.0298349 1.0027701 1.0027701
|
||||
5300 7.6564811 -10.297993 0.71060925 1.0027701 1.0083102
|
||||
5400 7.7359804 -10.373635 0.61872932 1.0027701 1.0083102
|
||||
5500 7.6511513 -10.279058 0.87569767 1.0027701 1.0027701
|
||||
5600 7.2927879 -9.9378811 1.1573049 1.0083102 1.0083102
|
||||
5700 7.1836162 -9.8357325 0.43012076 1.0083102 1.0083102
|
||||
5800 7.3405818 -9.9780947 0.69346928 1.0083102 1.0027701
|
||||
5900 7.6636501 -10.323536 0.82554433 1.0027701 1.0027701
|
||||
6000 7.3515582 -9.9803466 1.09521 1.0138504 1.0027701
|
||||
6100 7.0275875 -9.6739554 0.48460922 1.0027701 1.0027701
|
||||
6200 7.1449226 -9.7541904 0.83007096 1.0193906 1.0083102
|
||||
6300 7.036185 -9.6445595 1.0982599 1.0193906 1.0027701
|
||||
6400 7.1288989 -9.7501637 1.0103414 1.0138504 1.0027701
|
||||
6500 6.6559525 -9.256798 0.58741228 1.0027701 1.0027701
|
||||
6600 7.0559949 -9.6563848 0.53504661 1.0027701 1.0027701
|
||||
6700 7.124289 -9.7613906 0.70816625 1.0027701 1.0027701
|
||||
6800 7.0141849 -9.6298357 0.55987809 1.0083102 1.0027701
|
||||
6900 6.8617323 -9.4376408 0.62371253 1.0193906 1.0083102
|
||||
7000 6.7496366 -9.3379578 0.83540012 1.0027701 1.0083102
|
||||
7100 7.0418565 -9.664915 0.68231111 1.0083102 1.0027701
|
||||
7200 6.6175362 -9.2066737 0.31371885 1.0138504 1.0027701
|
||||
7300 7.076179 -9.6917457 1.0827515 1.0083102 1.0027701
|
||||
7400 6.5263123 -9.1321276 1.1892921 1.0027701 1.0027701
|
||||
7500 6.8072952 -9.3976358 0.60458526 1.0138504 1.0027701
|
||||
7600 6.610006 -9.1934492 0.54359615 1.0193906 1.0027701
|
||||
7700 6.3533198 -8.943515 0.91970357 1.0138504 1.0027701
|
||||
7800 6.7226774 -9.3164434 0.81151352 1.0027701 1.0083102
|
||||
7900 6.2329222 -8.8531998 0.59439797 1.0083102 1.0027701
|
||||
8000 6.5818943 -9.2025911 0.66303132 1.0083102 1.0027701
|
||||
8100 6.372739 -8.9403406 0.81325975 1.0138504 1.0027701
|
||||
8200 6.462003 -9.0346265 0.54917879 1.0083102 1.0027701
|
||||
8300 6.5947825 -9.2171877 0.9005455 1.0027701 1.0027701
|
||||
8400 6.7803374 -9.4179158 0.37270772 1.0027701 1.0027701
|
||||
8500 6.7122886 -9.3363107 0.77011047 1.0083102 1.0027701
|
||||
8600 6.8286386 -9.4264779 0.35815593 1.0027701 1.0027701
|
||||
8700 6.4796483 -9.0676554 0.84568363 1.0138504 1.0027701
|
||||
8800 6.551896 -9.1793668 1.0319947 1.0083102 1.0027701
|
||||
8900 6.1879163 -8.7590749 0.34445309 1.0027701 1.0027701
|
||||
9000 6.2374494 -8.7872159 0.46749314 1.0027701 1.0027701
|
||||
9100 6.3605933 -8.9335681 0.86786624 1.0027701 1.0027701
|
||||
9200 6.4387791 -9.0144583 0.56089061 1.0083102 1.0027701
|
||||
9300 6.2745383 -8.9019836 0.58565081 1.0083102 1.0027701
|
||||
9400 6.1957924 -8.7638279 0.65785826 1.0027701 1.0083102
|
||||
9500 6.079287 -8.6556289 0.47532552 1.0083102 1.0027701
|
||||
9600 6.7679205 -9.3427341 0.48539851 1.0083102 1.0027701
|
||||
9700 6.4007616 -8.9753463 0.58689382 1.0138504 1.0027701
|
||||
9800 6.2137021 -8.7670545 0.80327882 1.0249307 1.0027701
|
||||
9900 6.063559 -8.6359278 0.34977555 1.0083102 1.0027701
|
||||
10000 6.5604562 -9.1417599 0.49589297 1.0083102 1.0027701
|
||||
Loop time of 0.469504 on 2 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 9201197.252 tau/day, 21299.068 timesteps/s
|
||||
94.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.13648 | 0.14553 | 0.15459 | 2.4 | 31.00
|
||||
Neigh | 0.13867 | 0.14128 | 0.1439 | 0.7 | 30.09
|
||||
Comm | 0.05533 | 0.06494 | 0.07455 | 3.8 | 13.83
|
||||
Output | 0.0012147 | 0.0013802 | 0.0015457 | 0.4 | 0.29
|
||||
Modify | 0.071393 | 0.071421 | 0.07145 | 0.0 | 15.21
|
||||
Other | | 0.04494 | | | 9.57
|
||||
|
||||
Nlocal: 180.5 ave 181 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 30 ave 34 max 26 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 579.5 ave 644 max 515 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1159
|
||||
Ave neighs/atom = 3.21053
|
||||
Neighbor list builds = 3510
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
|
|
@ -0,0 +1,209 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.000404358 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom c_1%10
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.041 | 3.047 | 3.059 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316
|
||||
100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709
|
||||
200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102
|
||||
300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906
|
||||
400 26.522239 -29.965537 6.6787858 1.1855956 1.0083102
|
||||
500 25.725591 -29.168034 0.67065285 1.2520776 1.0193906
|
||||
600 26.247693 -29.692706 7.9887712 1.3074792 1.0193906
|
||||
700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102
|
||||
800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102
|
||||
900 23.635295 -27.372963 9.029962 1.1634349 1.0083102
|
||||
1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906
|
||||
1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906
|
||||
1200 17.214459 -20.726965 6.3578918 1.0304709 1.0083102
|
||||
1300 16.42412 -19.757358 3.9027527 1.1191136 1.0193906
|
||||
1400 15.030721 -18.114099 1.7564242 1.1523546 1.0193906
|
||||
1500 13.81681 -16.902783 1.1577715 1.0858726 1.0083102
|
||||
1600 13.686443 -16.661545 1.5415714 1.0969529 1.0083102
|
||||
1700 13.019794 -16.066239 2.0360985 1.0526316 1.0083102
|
||||
1800 12.297559 -15.3505 2.3411708 1.0858726 1.0083102
|
||||
1900 12.279142 -15.287559 1.6641576 1.0415512 1.0083102
|
||||
2000 12.230052 -15.192836 1.0975388 1.0415512 1.0193906
|
||||
2100 11.697549 -14.599737 1.6237216 1.0969529 1.0083102
|
||||
2200 11.682062 -14.610972 1.4641234 1.0747922 1.0083102
|
||||
2300 11.075799 -13.986408 1.3034228 1.0637119 1.0083102
|
||||
2400 11.362073 -14.290331 1.4934327 1.0304709 1.0083102
|
||||
2500 11.100258 -14.006922 1.5476543 1.0415512 1.0193906
|
||||
2600 11.12995 -14.013738 1.648208 1.0526316 1.0193906
|
||||
2700 10.709161 -13.560172 1.396234 1.0193906 1.0083102
|
||||
2800 10.827433 -13.654426 1.0691842 1.0304709 1.0083102
|
||||
2900 10.653946 -13.622298 1.0985321 1.0304709 1.0083102
|
||||
3000 10.277755 -13.110194 0.80184675 1.0304709 1.0083102
|
||||
3100 9.9099809 -12.702359 1.0351594 1.0304709 1.0193906
|
||||
3200 9.7539825 -12.558768 0.54465848 1.0526316 1.0083102
|
||||
3300 10.126666 -12.949441 0.64914734 1.0304709 1.0083102
|
||||
3400 9.5324496 -12.338741 1.2896056 1.0193906 1.0193906
|
||||
3500 9.4041639 -12.170248 0.72157285 1.0304709 1.0083102
|
||||
3600 9.2601291 -12.094438 1.1638062 1.0415512 1.0193906
|
||||
3700 9.7052324 -12.503428 1.0681965 1.0193906 1.0193906
|
||||
3800 9.1757619 -11.95576 1.2517655 1.0637119 1.0083102
|
||||
3900 9.2622488 -12.036744 0.49874718 1.0193906 1.0083102
|
||||
4000 8.8510215 -11.634558 1.0887428 1.0415512 1.0193906
|
||||
4100 8.3821331 -11.145234 0.91008971 1.0193906 1.0083102
|
||||
4200 8.2295054 -10.970304 0.5181043 1.0304709 1.0083102
|
||||
4300 8.2161013 -10.942353 0.42128421 1.0304709 1.0193906
|
||||
4400 7.7366945 -10.4592 0.79646198 1.0304709 1.0193906
|
||||
4500 7.6089407 -10.446852 1.0059975 1.0083102 1.0193906
|
||||
4600 7.6662499 -10.406613 1.7369986 1.0193906 1.0083102
|
||||
4700 7.9515739 -10.665324 0.73173058 1.0193906 1.0083102
|
||||
4800 7.7580664 -10.520311 1.1065958 1.0304709 1.0083102
|
||||
4900 7.561205 -10.291568 0.97923495 1.0083102 1.0193906
|
||||
5000 7.4169102 -10.130439 1.1566293 1.0193906 1.0193906
|
||||
5100 7.5994418 -10.310725 1.1081236 1.0193906 1.0193906
|
||||
5200 7.4637026 -10.211945 0.46308591 1.0193906 1.0083102
|
||||
5300 7.5864081 -10.289039 0.55146387 1.0415512 1.0083102
|
||||
5400 7.2190688 -9.8943729 0.56255805 1.0193906 1.0193906
|
||||
5500 7.3953465 -10.112294 0.49166363 1.0193906 1.0193906
|
||||
5600 7.3584536 -10.027488 0.69227871 1.0193906 1.0193906
|
||||
5700 6.932639 -9.6121874 0.67344283 1.0304709 1.0083102
|
||||
5800 7.088604 -9.7715725 0.20307999 1.0193906 1.0193906
|
||||
5900 6.9761247 -9.6446998 0.90406994 1.0083102 1.0083102
|
||||
6000 6.8763621 -9.5236579 0.57873884 1.0415512 1.0083102
|
||||
6100 6.939987 -9.5929188 0.36904108 1.0304709 1.0083102
|
||||
6200 6.820038 -9.4635599 0.63193653 1.0304709 1.0083102
|
||||
6300 6.8288347 -9.4833639 0.41971515 1.0415512 1.0304709
|
||||
6400 6.8690672 -9.5446244 1.0201589 1.0415512 1.0193906
|
||||
6500 6.4727631 -9.1148404 0.80775699 1.0193906 1.0193906
|
||||
6600 6.7113328 -9.3554765 0.61684835 1.0083102 1.0083102
|
||||
6700 6.5896516 -9.2696941 0.58593745 1.0526316 1.0193906
|
||||
6800 6.5609717 -9.2314045 1.2897992 1.0193906 1.0083102
|
||||
6900 6.6225137 -9.2809347 0.47677707 1.0415512 1.0083102
|
||||
7000 6.6617661 -9.3147214 0.72415312 1.0304709 1.0193906
|
||||
7100 6.5773856 -9.2843036 0.7800794 1.0304709 1.0083102
|
||||
7200 6.7300254 -9.4233488 0.73403634 1.0193906 1.0193906
|
||||
7300 6.8497011 -9.4992354 0.97755826 1.0304709 1.0193906
|
||||
7400 6.5848304 -9.2649536 0.89449647 1.0526316 1.0193906
|
||||
7500 6.6468599 -9.3004561 0.53259674 1.0304709 1.0083102
|
||||
7600 6.7096387 -9.3824628 0.40095675 1.0193906 1.0083102
|
||||
7700 6.6205931 -9.2612947 0.44113095 1.0083102 1.0083102
|
||||
7800 6.444935 -9.073124 0.47355329 1.0193906 1.0083102
|
||||
7900 6.6143353 -9.2763501 0.57936627 1.0193906 1.0083102
|
||||
8000 6.5718284 -9.2099799 0.88048189 1.0637119 1.0083102
|
||||
8100 6.9155381 -9.5644544 0.36029314 1.0415512 1.0083102
|
||||
8200 6.4217261 -9.0582117 0.4577164 1.0193906 1.0193906
|
||||
8300 6.4639521 -9.0911283 0.50560328 1.0193906 1.0193906
|
||||
8400 6.2047897 -8.8357836 0.71150301 1.0083102 1.0083102
|
||||
8500 6.5688691 -9.2701491 0.5963871 1.0193906 1.0083102
|
||||
8600 6.6803448 -9.3311473 0.47008064 1.0304709 1.0083102
|
||||
8700 6.4794219 -9.1136868 0.97764575 1.0193906 1.0193906
|
||||
8800 6.3899651 -9.0655629 0.72557611 1.0083102 1.0193906
|
||||
8900 6.4446062 -9.1121453 0.53050589 1.0193906 1.0083102
|
||||
9000 6.7012614 -9.3365992 0.63041848 1.0415512 1.0083102
|
||||
9100 6.3982388 -9.0510004 0.34575359 1.0415512 1.0083102
|
||||
9200 6.9775773 -9.6647109 0.97993232 1.0304709 1.0193906
|
||||
9300 6.5504231 -9.2113542 0.58697844 1.0193906 1.0193906
|
||||
9400 6.6900283 -9.3954145 0.40867465 1.0083102 1.0193906
|
||||
9500 6.3553229 -8.9965934 0.60133843 1.0526316 1.0193906
|
||||
9600 6.4861076 -9.1404384 1.0033387 1.0193906 1.0193906
|
||||
9700 6.469481 -9.1202491 0.85523385 1.0083102 1.0193906
|
||||
9800 6.5508552 -9.188341 0.6068644 1.0304709 1.0083102
|
||||
9900 6.4355199 -9.1044882 0.83288252 1.0304709 1.0193906
|
||||
10000 6.4850092 -9.1433721 0.58691238 1.0193906 1.0193906
|
||||
Loop time of 0.418243 on 4 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 10328920.895 tau/day, 23909.539 timesteps/s
|
||||
87.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.062269 | 0.073833 | 0.096031 | 4.9 | 17.65
|
||||
Neigh | 0.066658 | 0.072882 | 0.084956 | 2.7 | 17.43
|
||||
Comm | 0.10814 | 0.13013 | 0.14677 | 4.4 | 31.11
|
||||
Output | 0.0015733 | 0.0017747 | 0.0023153 | 0.7 | 0.42
|
||||
Modify | 0.060045 | 0.060904 | 0.061674 | 0.3 | 14.56
|
||||
Other | | 0.07872 | | | 18.82
|
||||
|
||||
Nlocal: 90.25 ave 92 max 89 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 33.25 ave 57 max 13 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
Neighs: 309.25 ave 496 max 125 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 1237
|
||||
Ave neighs/atom = 3.42659
|
||||
Neighbor list builds = 3620
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
|
|
@ -0,0 +1,110 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000552893 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000512123 seconds
|
||||
iteration count = 1
|
||||
group weights: fast=1 slow=1
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.628 | 4.819 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
Loop time of 1.95661 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 55197.383 tau/day, 127.772 timesteps/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0628 | 1.263 | 1.4632 | 17.8 | 64.55
|
||||
Neigh | 0.42332 | 0.43486 | 0.44639 | 1.7 | 22.22
|
||||
Comm | 0.033167 | 0.2449 | 0.45664 | 42.8 | 12.52
|
||||
Output | 0.00015879 | 0.00017142 | 0.00018406 | 0.0 | 0.01
|
||||
Modify | 0.010039 | 0.010042 | 0.010045 | 0.0 | 0.51
|
||||
Other | | 0.003658 | | | 0.19
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10441 ave 10457 max 10425 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 349156 max 247508 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000427008 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
|
|
@ -37,13 +39,18 @@ group slow type 2
|
|||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
rebalancing time: 0.000472069 seconds
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000735044 seconds
|
||||
iteration count = 2
|
||||
group weights: fast=1 slow=1
|
||||
initial/final max load/proc = 1200 1200
|
||||
|
|
@ -66,7 +73,7 @@ fix 1 all nve
|
|||
|
||||
thermo 50
|
||||
run 250
|
||||
Memory usage per processor = 2.9192 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.566 | 3.947 | 4.329 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
|
|
@ -74,20 +81,20 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
Loop time of 1.40299 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.48981 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 76978.657 tau/day, 178.191 timesteps/s
|
||||
99.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 72492.623 tau/day, 167.807 timesteps/s
|
||||
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.22572 | 0.65681 | 1.1571 | 45.2 | 46.82
|
||||
Neigh | 0.16769 | 0.18555 | 0.20139 | 3.0 | 13.23
|
||||
Comm | 0.033973 | 0.55042 | 0.99983 | 51.1 | 39.23
|
||||
Output | 0.00012207 | 0.00013012 | 0.00014353 | 0.1 | 0.01
|
||||
Modify | 0.0053966 | 0.0054266 | 0.0054569 | 0.0 | 0.39
|
||||
Other | | 0.004645 | | | 0.33
|
||||
Pair | 0.22803 | 0.67101 | 1.1622 | 43.7 | 45.04
|
||||
Neigh | 0.20611 | 0.2259 | 0.23756 | 2.5 | 15.16
|
||||
Comm | 0.085412 | 0.58198 | 1.045 | 47.7 | 39.06
|
||||
Output | 0.00016332 | 0.00028861 | 0.0006516 | 0.0 | 0.02
|
||||
Modify | 0.0069213 | 0.0070978 | 0.0072331 | 0.1 | 0.48
|
||||
Other | | 0.003534 | | | 0.24
|
||||
|
||||
Nlocal: 1000 ave 1001 max 999 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
|
|
@ -0,0 +1,146 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.00050807 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
balance 1.0 shift x 5 1.1 # out unweighted.txt
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000545979 seconds
|
||||
iteration count = 1
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
rebalancing time: 0.000159502 seconds
|
||||
iteration count = 0
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
variable weight atom (type==1)*1.0+(type==2)*v_factor
|
||||
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
|
||||
rebalancing time: 0.000320673 seconds
|
||||
iteration count = 1
|
||||
weight variable: weight
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
rebalancing time: 0.000132561 seconds
|
||||
iteration count = 0
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
rebalancing time: 0.000235796 seconds
|
||||
iteration count = 1
|
||||
group weights: fast=1 slow=1
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
Loop time of 1.99136 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 54234.216 tau/day, 125.542 timesteps/s
|
||||
99.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0081 | 1.262 | 1.5159 | 22.6 | 63.37
|
||||
Neigh | 0.40357 | 0.41713 | 0.43069 | 2.1 | 20.95
|
||||
Comm | 0.033287 | 0.30076 | 0.56822 | 48.8 | 15.10
|
||||
Output | 0.00014162 | 0.00015128 | 0.00016093 | 0.0 | 0.01
|
||||
Modify | 0.0072243 | 0.0073462 | 0.007468 | 0.1 | 0.37
|
||||
Other | | 0.003961 | | | 0.20
|
||||
|
||||
Nlocal: 2000 ave 2051 max 1949 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10443 ave 10506 max 10380 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 363449 max 233215 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000426769 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
|
|
@ -32,13 +34,18 @@ neigh_modify every 2 delay 4 check yes
|
|||
|
||||
balance 1.0 shift x 5 1.1 # out unweighted.txt
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
rebalancing time: 0.00113606 seconds
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000867605 seconds
|
||||
iteration count = 2
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
|
|
@ -47,7 +54,7 @@ Neighbor list info ...
|
|||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
rebalancing time: 0.00050211 seconds
|
||||
rebalancing time: 0.000295401 seconds
|
||||
iteration count = 0
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
|
|
@ -57,7 +64,7 @@ balance 1.0 x uniform
|
|||
|
||||
variable weight atom (type==1)*1.0+(type==2)*v_factor
|
||||
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
|
||||
rebalancing time: 0.000926018 seconds
|
||||
rebalancing time: 0.000428915 seconds
|
||||
iteration count = 2
|
||||
weight variable: weight
|
||||
initial/final max load/proc = 1200 1200
|
||||
|
|
@ -67,7 +74,7 @@ balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
|
|||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
rebalancing time: 0.000455856 seconds
|
||||
rebalancing time: 0.000236273 seconds
|
||||
iteration count = 0
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
|
|
@ -81,7 +88,7 @@ group slow type 2
|
|||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
rebalancing time: 0.00071907 seconds
|
||||
rebalancing time: 0.000319958 seconds
|
||||
iteration count = 2
|
||||
group weights: fast=1 slow=1
|
||||
initial/final max load/proc = 1200 1200
|
||||
|
|
@ -102,7 +109,7 @@ fix 1 all nve
|
|||
|
||||
thermo 50
|
||||
run 250
|
||||
Memory usage per processor = 2.77892 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.713 | 4.188 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
|
|
@ -110,20 +117,20 @@ Step Temp E_pair E_mol TotEng Press
|
|||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 1.42478 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.45972 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 75800.979 tau/day, 175.465 timesteps/s
|
||||
99.2% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 73986.752 tau/day, 171.266 timesteps/s
|
||||
95.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.35155 | 0.65282 | 1.1868 | 42.1 | 45.82
|
||||
Neigh | 0.12951 | 0.16927 | 0.20492 | 7.4 | 11.88
|
||||
Comm | 0.03706 | 0.59419 | 0.90483 | 44.8 | 41.70
|
||||
Output | 0.00011921 | 0.00013947 | 0.00015664 | 0.1 | 0.01
|
||||
Modify | 0.0023413 | 0.0032853 | 0.0043154 | 1.2 | 0.23
|
||||
Other | | 0.005085 | | | 0.36
|
||||
Pair | 0.34936 | 0.66325 | 1.1729 | 40.9 | 45.44
|
||||
Neigh | 0.15811 | 0.20835 | 0.24806 | 7.4 | 14.27
|
||||
Comm | 0.04955 | 0.57875 | 0.86745 | 43.6 | 39.65
|
||||
Output | 0.00015831 | 0.00028872 | 0.00064492 | 0.0 | 0.02
|
||||
Modify | 0.0030367 | 0.0040676 | 0.0050561 | 1.1 | 0.28
|
||||
Other | | 0.005014 | | | 0.34
|
||||
|
||||
Nlocal: 1000 ave 1263 max 712 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
|
|
@ -0,0 +1,117 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
#atom_style charge
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000510931 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
#set type 1:2 charge 0.0
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/long/coul/long long off 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
kspace_style pppm/disp 1.0e-4
|
||||
kspace_modify gewald/disp 0.1
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
fix 0 all balance 20 1.0 shift x 5 1.0 weight group 2 fast 1.0 slow 2.0 weight time 0.66
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
PPPMDisp initialization ...
|
||||
Dispersion G vector (1/distance) = 0.1
|
||||
Dispersion grid = 2 2 2
|
||||
Dispersion stencil order = 5
|
||||
Dispersion estimated absolute RMS force accuracy = 1.01251
|
||||
Dispersion estimated absolute real space RMS force accuracy = 1.01251
|
||||
Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07
|
||||
Disperion estimated relative force accuracy = 1.01251
|
||||
using double precision FFTs
|
||||
3d grid and FFT values/proc dispersion = 294 4
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/long/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.846 | 5.014 | 5.182 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 52.148338 0 53.647963 94.09503 4738.2137
|
||||
50 17.747599 42.836975 0 69.451719 143.44398 4738.2137
|
||||
100 9.0390947 49.78615 0 63.341402 117.79296 4738.2137
|
||||
150 13.456072 47.810527 0 67.989589 140.52068 4738.2137
|
||||
200 11.358932 52.542448 0 69.576586 142.87196 4738.2137
|
||||
250 13.204593 48.601437 0 68.403375 134.97484 4738.2137
|
||||
300 12.061996 50.642194 0 68.730665 133.27077 4738.2137
|
||||
350 14.107163 50.201375 0 71.356829 143.54662 4738.2137
|
||||
400 12.053939 50.221116 0 68.297504 132.01999 4738.2137
|
||||
450 13.523963 50.829687 0 71.11056 143.8183 4738.2137
|
||||
500 13.135822 50.150114 0 69.848921 137.26364 4738.2137
|
||||
Loop time of 6.95261 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 31067.471 tau/day, 71.915 timesteps/s
|
||||
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.8521 | 3.0997 | 3.3472 | 14.1 | 44.58
|
||||
Kspace | 1.1859 | 1.303 | 1.4202 | 10.3 | 18.74
|
||||
Neigh | 2.2324 | 2.387 | 2.5417 | 10.0 | 34.33
|
||||
Comm | 0.1003 | 0.12513 | 0.14996 | 7.0 | 1.80
|
||||
Output | 0.00033641 | 0.00036693 | 0.00039744 | 0.0 | 0.01
|
||||
Modify | 0.026408 | 0.02737 | 0.028331 | 0.6 | 0.39
|
||||
Other | | 0.009989 | | | 0.14
|
||||
|
||||
Nlocal: 2000 ave 2316 max 1684 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 9543.5 ave 9675 max 9412 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 254445 ave 276022 max 232868 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 508890
|
||||
Ave neighs/atom = 127.222
|
||||
Neighbor list builds = 124
|
||||
Dangerous builds = 97
|
||||
Total wall time: 0:00:06
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -13,6 +14,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000432491 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
|
|
@ -61,50 +63,55 @@ PPPMDisp initialization ...
|
|||
using double precision FFTs
|
||||
3d grid and FFT values/proc dispersion = 294 4
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
Memory usage per processor = 3.32692 Mbytes
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/long/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.291 | 4.423 | 4.656 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 52.148338 0 53.647963 94.09503 4738.2137
|
||||
50 17.850656 42.620113 0 69.389403 142.80556 4738.2137
|
||||
100 9.4607189 49.700118 0 63.887649 117.51739 4738.2137
|
||||
150 13.992056 47.731988 0 68.714825 140.56926 4738.2137
|
||||
200 11.617635 52.509395 0 69.931491 142.6933 4738.2137
|
||||
250 13.536262 48.330072 0 68.629389 133.91619 4738.2137
|
||||
300 12.619739 50.32635 0 69.251226 132.46483 4738.2137
|
||||
350 14.513905 50.104058 0 71.869473 143.37708 4738.2137
|
||||
400 12.410226 49.786147 0 68.396832 130.38693 4738.2137
|
||||
450 13.812498 51.076195 0 71.789763 144.8252 4738.2137
|
||||
500 13.278792 50.270368 0 70.183575 136.8547 4738.2137
|
||||
Loop time of 5.24456 on 4 procs for 500 steps with 4000 atoms
|
||||
200 11.617635 52.509394 0 69.93149 142.6933 4738.2137
|
||||
250 13.536287 48.33108 0 68.630434 133.91794 4738.2137
|
||||
300 12.619985 50.328139 0 69.253384 132.46719 4738.2137
|
||||
350 14.497923 50.092405 0 71.833853 143.39356 4738.2137
|
||||
400 12.228079 50.202361 0 68.539894 131.75614 4738.2137
|
||||
450 14.01349 50.908526 0 71.923506 144.25732 4738.2137
|
||||
500 13.277341 50.381613 0 70.292644 137.20282 4738.2137
|
||||
Loop time of 6.17838 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 41185.531 tau/day, 95.337 timesteps/s
|
||||
98.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 34960.628 tau/day, 80.927 timesteps/s
|
||||
93.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.64469 | 1.5898 | 2.5249 | 68.8 | 30.31
|
||||
Kspace | 0.63052 | 2.3872 | 3.9848 | 97.6 | 45.52
|
||||
Neigh | 0.2153 | 0.986 | 1.9625 | 76.8 | 18.80
|
||||
Comm | 0.094079 | 0.25333 | 0.3749 | 23.9 | 4.83
|
||||
Output | 0.0002811 | 0.00035048 | 0.00040078 | 0.3 | 0.01
|
||||
Modify | 0.013268 | 0.016651 | 0.021077 | 2.6 | 0.32
|
||||
Other | | 0.01122 | | | 0.21
|
||||
Pair | 0.74813 | 1.6453 | 2.5052 | 65.7 | 26.63
|
||||
Kspace | 1.036 | 2.9098 | 4.5974 | 94.8 | 47.10
|
||||
Neigh | 0.27464 | 1.2099 | 2.4155 | 84.8 | 19.58
|
||||
Comm | 0.1711 | 0.36843 | 0.5217 | 25.2 | 5.96
|
||||
Output | 0.00052595 | 0.0053349 | 0.0074508 | 3.8 | 0.09
|
||||
Modify | 0.023363 | 0.027308 | 0.032521 | 2.3 | 0.44
|
||||
Other | | 0.01228 | | | 0.20
|
||||
|
||||
Nlocal: 1000 ave 2010 max 228 min
|
||||
Nlocal: 1000 ave 2002 max 241 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 7559.75 ave 9255 max 5915 min
|
||||
Nghost: 7608 ave 9312 max 5850 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 127415 ave 215720 max 45292 min
|
||||
Neighs: 127345 ave 211903 max 47616 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 509660
|
||||
Ave neighs/atom = 127.415
|
||||
Total # of neighbors = 509381
|
||||
Ave neighs/atom = 127.345
|
||||
Neighbor list builds = 124
|
||||
Dangerous builds = 97
|
||||
Total wall time: 0:00:05
|
||||
Total wall time: 0:00:06
|
||||
|
|
@ -0,0 +1,228 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000553608 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.8 weight store WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mp4 c_p type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.753 | 4.944 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 3.92718 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 55001.290 tau/day, 127.318 timesteps/s
|
||||
99.2% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.2902 | 2.6102 | 2.9303 | 19.8 | 66.47
|
||||
Neigh | 0.89715 | 0.89718 | 0.8972 | 0.0 | 22.85
|
||||
Comm | 0.074355 | 0.39408 | 0.7138 | 50.9 | 10.03
|
||||
Output | 0.0003202 | 0.00035989 | 0.00039959 | 0.0 | 0.01
|
||||
Modify | 0.016438 | 0.016832 | 0.017226 | 0.3 | 0.43
|
||||
Other | | 0.008523 | | | 0.22
|
||||
|
||||
Nlocal: 2000 ave 2056 max 1944 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10457.5 ave 10508 max 10407 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 333007 max 263132 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.035
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
Loop time of 3.83028 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 56392.741 tau/day, 130.539 timesteps/s
|
||||
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.263 | 2.5605 | 2.858 | 18.6 | 66.85
|
||||
Neigh | 0.8789 | 0.88341 | 0.88791 | 0.5 | 23.06
|
||||
Comm | 0.068052 | 0.36076 | 0.65347 | 48.7 | 9.42
|
||||
Output | 0.0003016 | 0.0003438 | 0.000386 | 0.0 | 0.01
|
||||
Modify | 0.016381 | 0.016829 | 0.017277 | 0.3 | 0.44
|
||||
Other | | 0.008426 | | | 0.22
|
||||
|
||||
Nlocal: 2000 ave 2049 max 1951 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10389 ave 10436 max 10342 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 335987 max 265684 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.418
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137
|
||||
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
|
||||
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
|
||||
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
|
||||
1450 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
Loop time of 3.81946 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 56552.445 tau/day, 130.908 timesteps/s
|
||||
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.2594 | 2.5549 | 2.8504 | 18.5 | 66.89
|
||||
Neigh | 0.86746 | 0.87203 | 0.8766 | 0.5 | 22.83
|
||||
Comm | 0.06715 | 0.36699 | 0.66684 | 49.5 | 9.61
|
||||
Output | 0.00029325 | 0.00033867 | 0.00038409 | 0.0 | 0.01
|
||||
Modify | 0.016529 | 0.016817 | 0.017105 | 0.2 | 0.44
|
||||
Other | | 0.008371 | | | 0.22
|
||||
|
||||
Nlocal: 2000 ave 2034 max 1966 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10386 ave 10936 max 9836 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 302958 ave 337188 max 268729 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 605917
|
||||
Ave neighs/atom = 151.479
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
1550 0.53713593 -6.2504069 0 -5.4449044 -1.764709 4738.2137
|
||||
1600 0.54679556 -6.2646482 0 -5.4446599 -1.8115775 4738.2137
|
||||
1650 0.53806577 -6.2519006 0 -5.4450037 -1.7409142 4738.2137
|
||||
1700 0.5347951 -6.2468962 0 -5.4449041 -1.7162331 4738.2137
|
||||
1750 0.53714568 -6.2506577 0 -5.4451406 -1.7340499 4738.2137
|
||||
1800 0.52749839 -6.2358664 0 -5.4448167 -1.6874961 4738.2137
|
||||
1850 0.54585956 -6.2629394 0 -5.4443547 -1.7758764 4738.2137
|
||||
1900 0.53010831 -6.2387561 0 -5.4437925 -1.6381825 4738.2137
|
||||
1950 0.54288557 -6.2583073 0 -5.4441826 -1.7368524 4738.2137
|
||||
2000 0.52765923 -6.2348572 0 -5.4435663 -1.5588839 4738.2137
|
||||
Loop time of 3.78423 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 57078.976 tau/day, 132.127 timesteps/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.2449 | 2.5388 | 2.8328 | 18.4 | 67.09
|
||||
Neigh | 0.85527 | 0.85828 | 0.86129 | 0.3 | 22.68
|
||||
Comm | 0.065453 | 0.36215 | 0.65885 | 49.3 | 9.57
|
||||
Output | 0.00030518 | 0.00032794 | 0.00035071 | 0.0 | 0.01
|
||||
Modify | 0.016444 | 0.016597 | 0.01675 | 0.1 | 0.44
|
||||
Other | | 0.008044 | | | 0.21
|
||||
|
||||
Nlocal: 2000 ave 2031 max 1969 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10334 ave 10921 max 9747 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 303988 ave 338808 max 269168 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 607976
|
||||
Ave neighs/atom = 151.994
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:15
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -13,6 +14,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000430107 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
|
|
@ -51,14 +53,19 @@ fix 1 all nve
|
|||
thermo 50
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67)
|
||||
Memory usage per processor = 3.0442 Mbytes
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
|
|
@ -71,20 +78,20 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 2.30888 on 4 procs for 500 steps with 4000 atoms
|
||||
Loop time of 2.45924 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 93551.974 tau/day, 216.555 timesteps/s
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 87831.985 tau/day, 203.315 timesteps/s
|
||||
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0928 | 1.4128 | 1.6873 | 21.3 | 61.19
|
||||
Neigh | 0.26037 | 0.38342 | 0.55053 | 20.2 | 16.61
|
||||
Comm | 0.33912 | 0.49342 | 0.644 | 18.3 | 21.37
|
||||
Output | 0.00029206 | 0.00033247 | 0.00037789 | 0.2 | 0.01
|
||||
Modify | 0.0062437 | 0.0082552 | 0.010971 | 2.2 | 0.36
|
||||
Other | | 0.01067 | | | 0.46
|
||||
Pair | 1.1372 | 1.4179 | 1.6656 | 18.1 | 57.66
|
||||
Neigh | 0.30681 | 0.46841 | 0.69372 | 24.1 | 19.05
|
||||
Comm | 0.46019 | 0.55206 | 0.6052 | 7.7 | 22.45
|
||||
Output | 0.00034404 | 0.0005753 | 0.001132 | 0.0 | 0.02
|
||||
Modify | 0.007339 | 0.0099927 | 0.013719 | 2.7 | 0.41
|
||||
Other | | 0.01029 | | | 0.42
|
||||
|
||||
Nlocal: 1000 ave 1549 max 605 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
|
|
@ -98,7 +105,7 @@ Ave neighs/atom = 149.308
|
|||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.06519 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
|
||||
|
|
@ -111,20 +118,20 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
Loop time of 2.16949 on 4 procs for 500 steps with 4000 atoms
|
||||
Loop time of 2.389 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 99562.401 tau/day, 230.469 timesteps/s
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 90414.542 tau/day, 209.293 timesteps/s
|
||||
97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1466 | 1.3644 | 1.5476 | 15.2 | 62.89
|
||||
Neigh | 0.25492 | 0.38744 | 0.57253 | 22.1 | 17.86
|
||||
Comm | 0.34836 | 0.39805 | 0.45037 | 6.7 | 18.35
|
||||
Output | 0.00028539 | 0.00031531 | 0.00037646 | 0.2 | 0.01
|
||||
Modify | 0.0060055 | 0.008239 | 0.011282 | 2.5 | 0.38
|
||||
Other | | 0.01107 | | | 0.51
|
||||
Pair | 1.2112 | 1.381 | 1.5214 | 11.0 | 57.81
|
||||
Neigh | 0.29746 | 0.48382 | 0.74669 | 27.5 | 20.25
|
||||
Comm | 0.40449 | 0.50032 | 0.57922 | 9.4 | 20.94
|
||||
Output | 0.00033617 | 0.00064272 | 0.0013907 | 0.0 | 0.03
|
||||
Modify | 0.0070128 | 0.010942 | 0.015494 | 3.7 | 0.46
|
||||
Other | | 0.01223 | | | 0.51
|
||||
|
||||
Nlocal: 1000 ave 1569 max 595 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
|
|
@ -138,7 +145,7 @@ Ave neighs/atom = 150.169
|
|||
Neighbor list builds = 53
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.06519 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
|
||||
|
|
@ -151,20 +158,20 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
|
||||
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
|
||||
Loop time of 2.17283 on 4 procs for 500 steps with 4000 atoms
|
||||
Loop time of 2.45895 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 99409.423 tau/day, 230.114 timesteps/s
|
||||
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 87842.291 tau/day, 203.339 timesteps/s
|
||||
95.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1581 | 1.3768 | 1.574 | 15.8 | 63.37
|
||||
Neigh | 0.24753 | 0.3727 | 0.54533 | 21.2 | 17.15
|
||||
Comm | 0.33306 | 0.40373 | 0.47481 | 9.3 | 18.58
|
||||
Output | 0.00036979 | 0.0003832 | 0.00039721 | 0.0 | 0.02
|
||||
Modify | 0.0059896 | 0.0082257 | 0.011168 | 2.5 | 0.38
|
||||
Other | | 0.01095 | | | 0.50
|
||||
Pair | 1.2592 | 1.4017 | 1.5327 | 11.0 | 57.01
|
||||
Neigh | 0.28831 | 0.47661 | 0.75988 | 28.7 | 19.38
|
||||
Comm | 0.41426 | 0.54907 | 0.6044 | 10.6 | 22.33
|
||||
Output | 0.0003705 | 0.00060898 | 0.0012109 | 0.0 | 0.02
|
||||
Modify | 0.014004 | 0.016774 | 0.020669 | 1.9 | 0.68
|
||||
Other | | 0.01415 | | | 0.58
|
||||
|
||||
Nlocal: 1000 ave 1543 max 605 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
|
|
@ -178,7 +185,7 @@ Ave neighs/atom = 150.494
|
|||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.06519 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
|
||||
1550 0.55327018 -6.2750126 0 -5.4453148 -1.9506585 4738.2137
|
||||
|
|
@ -191,20 +198,20 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
1900 0.53992511 -6.254136 0 -5.4444508 -1.7768715 4738.2137
|
||||
1950 0.54665895 -6.2640958 0 -5.4443124 -1.7946993 4738.2137
|
||||
2000 0.5455751 -6.2625337 0 -5.4443756 -1.8072242 4738.2137
|
||||
Loop time of 2.20474 on 4 procs for 500 steps with 4000 atoms
|
||||
Loop time of 2.42708 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 97970.946 tau/day, 226.785 timesteps/s
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 88995.678 tau/day, 206.009 timesteps/s
|
||||
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1731 | 1.3783 | 1.5498 | 14.7 | 62.51
|
||||
Neigh | 0.26429 | 0.40654 | 0.59777 | 22.6 | 18.44
|
||||
Comm | 0.36731 | 0.40043 | 0.44935 | 5.2 | 18.16
|
||||
Output | 0.00030565 | 0.00033122 | 0.00039625 | 0.2 | 0.02
|
||||
Modify | 0.0059974 | 0.008266 | 0.01132 | 2.6 | 0.37
|
||||
Other | | 0.01088 | | | 0.49
|
||||
Pair | 1.2482 | 1.3902 | 1.5329 | 10.6 | 57.28
|
||||
Neigh | 0.31099 | 0.50813 | 0.78451 | 28.1 | 20.94
|
||||
Comm | 0.37293 | 0.5011 | 0.58684 | 11.2 | 20.65
|
||||
Output | 0.00033593 | 0.00060582 | 0.0012991 | 0.0 | 0.02
|
||||
Modify | 0.007091 | 0.0097566 | 0.013303 | 2.7 | 0.40
|
||||
Other | | 0.01727 | | | 0.71
|
||||
|
||||
Nlocal: 1000 ave 1539 max 607 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
|
|
@ -218,4 +225,4 @@ Ave neighs/atom = 151.655
|
|||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:08
|
||||
Total wall time: 0:00:09
|
||||
|
|
@ -0,0 +1,141 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000511885 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
comm_style tiled
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
|
||||
run 250
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.329 | 4.52 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
Loop time of 1.80309 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 59897.213 tau/day, 138.651 timesteps/s
|
||||
97.9% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2185 | 1.2646 | 1.3106 | 4.1 | 70.13
|
||||
Neigh | 0.43131 | 0.43248 | 0.43365 | 0.2 | 23.99
|
||||
Comm | 0.045418 | 0.090311 | 0.1352 | 14.9 | 5.01
|
||||
Output | 0.00017476 | 0.00021195 | 0.00024915 | 0.0 | 0.01
|
||||
Modify | 0.011012 | 0.01103 | 0.011048 | 0.0 | 0.61
|
||||
Other | | 0.004476 | | | 0.25
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10412.5 ave 10414 max 10411 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 299797 max 296867 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.929 | 4.929 | 4.93 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 1.77097 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 60983.669 tau/day, 141.166 timesteps/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2353 | 1.2515 | 1.2678 | 1.5 | 70.67
|
||||
Neigh | 0.44235 | 0.44303 | 0.44371 | 0.1 | 25.02
|
||||
Comm | 0.045978 | 0.061555 | 0.077133 | 6.3 | 3.48
|
||||
Output | 0.0001564 | 0.00016713 | 0.00017786 | 0.0 | 0.01
|
||||
Modify | 0.010305 | 0.01031 | 0.010315 | 0.0 | 0.58
|
||||
Other | | 0.004365 | | | 0.25
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10466.5 ave 10470 max 10463 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 349236 max 246903 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.035
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:03
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -13,6 +14,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000440836 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
|
|
@ -54,14 +56,19 @@ thermo 50
|
|||
|
||||
run 250
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67)
|
||||
Memory usage per processor = 2.90262 Mbytes
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.917 | 3.927 | 3.945 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
|
|
@ -69,34 +76,34 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
Loop time of 0.956315 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.0693 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 112933.523 tau/day, 261.420 timesteps/s
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 101000.295 tau/day, 233.797 timesteps/s
|
||||
89.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.5859 | 0.6311 | 0.66986 | 4.1 | 65.99
|
||||
Neigh | 0.16996 | 0.18014 | 0.19678 | 2.4 | 18.84
|
||||
Comm | 0.078254 | 0.13416 | 0.18229 | 10.9 | 14.03
|
||||
Output | 0.00025582 | 0.0002594 | 0.00026608 | 0.0 | 0.03
|
||||
Modify | 0.0051248 | 0.0054137 | 0.0057077 | 0.3 | 0.57
|
||||
Other | | 0.005242 | | | 0.55
|
||||
Pair | 0.58255 | 0.65493 | 0.72281 | 8.3 | 61.25
|
||||
Neigh | 0.214 | 0.22344 | 0.23158 | 1.4 | 20.90
|
||||
Comm | 0.10451 | 0.17801 | 0.25967 | 17.3 | 16.65
|
||||
Output | 0.00015521 | 0.00020903 | 0.00034142 | 0.0 | 0.02
|
||||
Modify | 0.007113 | 0.0073407 | 0.0076027 | 0.2 | 0.69
|
||||
Other | | 0.005369 | | | 0.50
|
||||
|
||||
Nlocal: 1000 ave 1103 max 932 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Nghost: 7617 ave 7871 max 7360 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 149349 ave 169737 max 137211 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
Nlocal: 1000 ave 1005 max 996 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 7674 ave 7679 max 7670 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Neighs: 149349 ave 149991 max 147960 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
|
||||
Total # of neighbors = 597396
|
||||
Ave neighs/atom = 149.349
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
run 250
|
||||
Memory usage per processor = 2.90266 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.922 | 4.004 | 4.078 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
|
|
@ -104,31 +111,31 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 0.97826 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 0.999028 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 110400.094 tau/day, 255.556 timesteps/s
|
||||
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 108105.088 tau/day, 250.243 timesteps/s
|
||||
93.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.62013 | 0.63258 | 0.63864 | 0.9 | 64.66
|
||||
Neigh | 0.17712 | 0.18068 | 0.18788 | 1.0 | 18.47
|
||||
Comm | 0.14206 | 0.15504 | 0.17108 | 2.7 | 15.85
|
||||
Output | 0.00014997 | 0.00018102 | 0.000247 | 0.3 | 0.02
|
||||
Modify | 0.0047612 | 0.0049355 | 0.0050402 | 0.1 | 0.50
|
||||
Other | | 0.004845 | | | 0.50
|
||||
Pair | 0.60256 | 0.6507 | 0.68091 | 3.8 | 65.13
|
||||
Neigh | 0.21602 | 0.21945 | 0.22516 | 0.8 | 21.97
|
||||
Comm | 0.087366 | 0.11787 | 0.16957 | 9.6 | 11.80
|
||||
Output | 0.00016737 | 0.00028127 | 0.00057006 | 0.0 | 0.03
|
||||
Modify | 0.0065138 | 0.0066211 | 0.0067828 | 0.1 | 0.66
|
||||
Other | | 0.004103 | | | 0.41
|
||||
|
||||
Nlocal: 1000 ave 1003 max 997 min
|
||||
Nlocal: 1000 ave 1005 max 994 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Nghost: 7675.75 ave 7703 max 7648 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 7662.75 ave 7668 max 7656 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
Neighs: 149308 ave 151009 max 146887 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
Neighs: 149308 ave 173909 max 124842 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.308
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:01
|
||||
Total wall time: 0:00:02
|
||||
|
|
@ -0,0 +1,211 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000495195 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
rebalancing time: 0.000623703 seconds
|
||||
iteration count = 1
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250 post no
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
Loop time of 1.97176 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
rebalancing time: 0.000482321 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 290759 262123
|
||||
initial/final imbalance factor = 1.10982 1.00052
|
||||
x cuts: 0 0.45166 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.304 | 4.492 | 4.681 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
Loop time of 1.77716 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
rebalancing time: 0.000497341 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 296648 269016
|
||||
initial/final imbalance factor = 1.10642 1.00336
|
||||
x cuts: 0 0.501461 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
|
||||
Loop time of 2.0039 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
rebalancing time: 0.000368118 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final max load/proc = 168.493 167.093
|
||||
initial/final imbalance factor = 1.00948 1.00109
|
||||
x cuts: 0 0.499991 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
|
||||
Loop time of 2.0382 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 52987.998 tau/day, 122.657 timesteps/s
|
||||
98.9% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.96918 | 1.257 | 1.5449 | 25.7 | 61.67
|
||||
Neigh | 0.40421 | 0.42672 | 0.44923 | 3.4 | 20.94
|
||||
Comm | 0.032542 | 0.34306 | 0.65358 | 53.0 | 16.83
|
||||
Output | 0.00014377 | 0.00015366 | 0.00016356 | 0.0 | 0.01
|
||||
Modify | 0.0070617 | 0.007337 | 0.0076122 | 0.3 | 0.36
|
||||
Other | | 0.003878 | | | 0.19
|
||||
|
||||
Nlocal: 2000 ave 2056 max 1944 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10403.5 ave 10525 max 10282 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 365656 max 236015 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.418
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
rebalancing time: 0.000344753 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final max load/proc = 170.235 168.809
|
||||
initial/final imbalance factor = 1.01037 1.00191
|
||||
x cuts: 0 0.49755 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134
|
||||
Loop time of 2.01086 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 53708.387 tau/day, 124.325 timesteps/s
|
||||
98.9% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0037 | 1.2615 | 1.5192 | 23.0 | 62.73
|
||||
Neigh | 0.40846 | 0.4277 | 0.44695 | 2.9 | 21.27
|
||||
Comm | 0.033029 | 0.31012 | 0.5872 | 49.8 | 15.42
|
||||
Output | 0.00014424 | 0.00015259 | 0.00016093 | 0.0 | 0.01
|
||||
Modify | 0.007298 | 0.0074347 | 0.0075715 | 0.2 | 0.37
|
||||
Other | | 0.003999 | | | 0.20
|
||||
|
||||
Nlocal: 2000 ave 2038 max 1962 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10391 ave 10489 max 10293 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 301104 ave 358264 max 243943 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 602207
|
||||
Ave neighs/atom = 150.552
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:09
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000429153 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
|
|
@ -32,14 +34,19 @@ neigh_modify every 2 delay 4 check yes
|
|||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67)
|
||||
rebalancing time: 0.00039506 seconds
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
rebalancing time: 0.000684023 seconds
|
||||
iteration count = 3
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 1200 1000
|
||||
|
|
@ -60,7 +67,7 @@ fix 1 all nve
|
|||
|
||||
thermo 50
|
||||
run 250 post no
|
||||
Memory usage per processor = 2.77892 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.802 | 4.188 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
|
|
@ -68,11 +75,10 @@ Step Temp E_pair E_mol TotEng Press
|
|||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 1.41104 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.44749 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
98.7% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
rebalancing time: 0.000409126 seconds
|
||||
rebalancing time: 0.000543356 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 220132 125739
|
||||
|
|
@ -81,7 +87,7 @@ balance 1.0 shift x 10 1.0 weight neigh 0.8
|
|||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Memory usage per processor = 2.78273 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.814 | 3.999 | 4.192 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
|
||||
|
|
@ -89,11 +95,10 @@ Step Temp E_pair E_mol TotEng Press
|
|||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
Loop time of 1.06236 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.19834 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
rebalancing time: 0.000265121 seconds
|
||||
rebalancing time: 0.000308752 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 147109 128929
|
||||
|
|
@ -102,7 +107,7 @@ balance 1.0 shift x 10 1.0 weight neigh 0.8
|
|||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Memory usage per processor = 2.7999 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.018 | 4.209 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834
|
||||
|
|
@ -110,21 +115,20 @@ Step Temp E_pair E_mol TotEng Press
|
|||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
Loop time of 1.02794 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.23246 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
rebalancing time: 0.000314951 seconds
|
||||
rebalancing time: 0.000306845 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final max load/proc = 109.37 93.2369
|
||||
initial/final imbalance factor = 1.17599 1.00252
|
||||
x cuts: 0 0.31323 0.448651 0.560211 1
|
||||
initial/final max load/proc = 114.116 101.665
|
||||
initial/final imbalance factor = 1.12567 1.00285
|
||||
x cuts: 0 0.30983 0.449501 0.588031 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Memory usage per processor = 2.7999 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.018 | 4.209 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922
|
||||
|
|
@ -132,44 +136,44 @@ Step Temp E_pair E_mol TotEng Press
|
|||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
|
||||
Loop time of 1.0482 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.13265 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 103033.455 tau/day, 238.503 timesteps/s
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 95351.673 tau/day, 220.721 timesteps/s
|
||||
97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.59706 | 0.65768 | 0.71098 | 5.8 | 62.74
|
||||
Neigh | 0.094988 | 0.17834 | 0.28455 | 19.8 | 17.01
|
||||
Comm | 0.057361 | 0.20341 | 0.34531 | 28.7 | 19.41
|
||||
Output | 0.00013709 | 0.00020045 | 0.0002768 | 0.4 | 0.02
|
||||
Modify | 0.0016088 | 0.0032223 | 0.0052993 | 2.8 | 0.31
|
||||
Other | | 0.005343 | | | 0.51
|
||||
Pair | 0.64092 | 0.67347 | 0.70289 | 3.5 | 59.46
|
||||
Neigh | 0.11654 | 0.22172 | 0.35287 | 22.2 | 19.58
|
||||
Comm | 0.068215 | 0.22827 | 0.36221 | 28.0 | 20.15
|
||||
Output | 0.00016975 | 0.00031555 | 0.00065875 | 0.0 | 0.03
|
||||
Modify | 0.00214 | 0.004007 | 0.0062947 | 3.0 | 0.35
|
||||
Other | | 0.004862 | | | 0.43
|
||||
|
||||
Nlocal: 1000 ave 1684 max 506 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8706.25 ave 10207 max 7655 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
Neighs: 150170 ave 163204 max 140236 min
|
||||
Nlocal: 1000 ave 1651 max 529 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8692.5 ave 9709 max 8037 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150170 ave 154877 max 145634 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 600681
|
||||
Ave neighs/atom = 150.17
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
rebalancing time: 0.000258207 seconds
|
||||
rebalancing time: 0.000319719 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final max load/proc = 96.6033 94.7484
|
||||
initial/final imbalance factor = 1.0231 1.00345
|
||||
x cuts: 0 0.315478 0.450068 0.579538 1
|
||||
initial/final max load/proc = 102.192 99.2749
|
||||
initial/final imbalance factor = 1.03206 1.0026
|
||||
x cuts: 0 0.312695 0.449907 0.587625 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Memory usage per processor = 2.7999 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.019 | 4.209 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821
|
||||
|
|
@ -177,31 +181,31 @@ Step Temp E_pair E_mol TotEng Press
|
|||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797
|
||||
Loop time of 1.02694 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.16447 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 105166.691 tau/day, 243.441 timesteps/s
|
||||
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 92745.661 tau/day, 214.689 timesteps/s
|
||||
97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.6025 | 0.64932 | 0.70125 | 5.6 | 63.23
|
||||
Neigh | 0.093299 | 0.17549 | 0.27782 | 19.3 | 17.09
|
||||
Comm | 0.05188 | 0.19352 | 0.31909 | 28.5 | 18.84
|
||||
Output | 0.00022793 | 0.00024354 | 0.00027609 | 0.1 | 0.02
|
||||
Modify | 0.0016394 | 0.0032356 | 0.0052338 | 2.8 | 0.32
|
||||
Other | | 0.005129 | | | 0.50
|
||||
Pair | 0.61612 | 0.67903 | 0.73112 | 5.1 | 58.31
|
||||
Neigh | 0.11722 | 0.22257 | 0.35236 | 22.3 | 19.11
|
||||
Comm | 0.099441 | 0.25198 | 0.42338 | 28.4 | 21.64
|
||||
Output | 0.00018501 | 0.0012686 | 0.0040495 | 4.5 | 0.11
|
||||
Modify | 0.0020952 | 0.0044899 | 0.0086782 | 4.0 | 0.39
|
||||
Other | | 0.005134 | | | 0.44
|
||||
|
||||
Nlocal: 1000 ave 1659 max 494 min
|
||||
Nlocal: 1000 ave 1631 max 523 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8646.75 ave 9782 max 7837 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
Neighs: 149995 ave 165511 max 134186 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 8693.75 ave 9752 max 8002 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149995 ave 161500 max 141963 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 599979
|
||||
Ave neighs/atom = 149.995
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:05
|
||||
Total wall time: 0:00:06
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -13,6 +14,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000491142 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
|
|
@ -36,13 +38,18 @@ group slow type 2
|
|||
1400 atoms in group slow
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
rebalancing time: 0.001688 seconds
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000805378 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
|
|
@ -74,7 +81,7 @@ fix 1 all nve
|
|||
|
||||
thermo 50
|
||||
run 500
|
||||
Memory usage per processor = 3.23652 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.708 | 4.876 | 5.044 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
|
|
@ -87,26 +94,26 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 4.87829 on 2 procs for 500 steps with 4000 atoms
|
||||
Loop time of 5.01752 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 44277.854 tau/day, 102.495 timesteps/s
|
||||
99.2% CPU use with 2 MPI tasks x no OpenMP threads
|
||||
Performance: 43049.176 tau/day, 99.651 timesteps/s
|
||||
98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.4978 | 2.6788 | 3.8597 | 72.2 | 54.91
|
||||
Neigh | 0.6012 | 0.75888 | 0.91656 | 18.1 | 15.56
|
||||
Comm | 0.073541 | 1.4134 | 2.7532 | 112.7 | 28.97
|
||||
Output | 0.00026584 | 0.00027144 | 0.00027704 | 0.0 | 0.01
|
||||
Modify | 0.013387 | 0.015078 | 0.01677 | 1.4 | 0.31
|
||||
Other | | 0.01191 | | | 0.24
|
||||
Pair | 1.4325 | 2.6317 | 3.8309 | 73.9 | 52.45
|
||||
Neigh | 0.72307 | 0.89995 | 1.0768 | 18.6 | 17.94
|
||||
Comm | 0.08143 | 1.4587 | 2.836 | 114.0 | 29.07
|
||||
Output | 0.00034356 | 0.00034773 | 0.00035191 | 0.0 | 0.01
|
||||
Modify | 0.015713 | 0.017661 | 0.01961 | 1.5 | 0.35
|
||||
Other | | 0.009141 | | | 0.18
|
||||
|
||||
Nlocal: 2000 ave 2452 max 1548 min
|
||||
Nlocal: 2000 ave 2500 max 1500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10456.5 ave 11082 max 9831 min
|
||||
Nghost: 10457 ave 11055 max 9859 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 470560 max 125579 min
|
||||
Neighs: 298070 ave 483758 max 112381 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
|
|
@ -114,7 +121,7 @@ Ave neighs/atom = 149.035
|
|||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.24422 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.092 | 5.269 | 5.445 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
|
||||
|
|
@ -127,26 +134,26 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
Loop time of 5.11308 on 2 procs for 500 steps with 4000 atoms
|
||||
Loop time of 5.38962 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 42244.620 tau/day, 97.788 timesteps/s
|
||||
98.9% CPU use with 2 MPI tasks x no OpenMP threads
|
||||
Performance: 40077.052 tau/day, 92.771 timesteps/s
|
||||
98.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0421 | 2.5613 | 4.0806 | 94.9 | 50.09
|
||||
Neigh | 0.51289 | 0.72321 | 0.93354 | 24.7 | 14.14
|
||||
Comm | 0.069973 | 1.8016 | 3.5332 | 129.0 | 35.24
|
||||
Output | 0.000283 | 0.00028694 | 0.00029087 | 0.0 | 0.01
|
||||
Modify | 0.012173 | 0.015003 | 0.017834 | 2.3 | 0.29
|
||||
Other | | 0.01164 | | | 0.23
|
||||
Pair | 0.93627 | 2.5477 | 4.1591 | 101.0 | 47.27
|
||||
Neigh | 0.61458 | 0.87078 | 1.127 | 27.5 | 16.16
|
||||
Comm | 0.072418 | 1.9424 | 3.8124 | 134.2 | 36.04
|
||||
Output | 0.00034833 | 0.00035048 | 0.00035262 | 0.0 | 0.01
|
||||
Modify | 0.014652 | 0.018169 | 0.021687 | 2.6 | 0.34
|
||||
Other | | 0.01024 | | | 0.19
|
||||
|
||||
Nlocal: 2000 ave 2497 max 1503 min
|
||||
Nlocal: 2000 ave 2561 max 1439 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10396.5 ave 10916 max 9877 min
|
||||
Nghost: 10257 ave 11109 max 9405 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 484375 max 117296 min
|
||||
Neighs: 300836 ave 498670 max 103001 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
|
|
@ -155,20 +162,20 @@ Neighbor list builds = 51
|
|||
Dangerous builds = 0
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
rebalancing time: 0.000527143 seconds
|
||||
rebalancing time: 0.000744104 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final max load/proc = 4318.1 2791.9
|
||||
initial/final imbalance factor = 1.54771 1.00068
|
||||
x cuts: 0 0.454292 1
|
||||
initial/final max load/proc = 4428.8 2798.1
|
||||
initial/final imbalance factor = 1.58738 1.0029
|
||||
x cuts: 0 0.45485 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT
|
||||
|
||||
run 500
|
||||
Memory usage per processor = 3.24422 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.098 | 5.464 | 5.83 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
|
||||
|
|
@ -179,22 +186,22 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
|
||||
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
|
||||
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
|
||||
1450 0.54218439 -6.2574683 0 -5.444395 -1.7901188 4738.2137
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
|
||||
Loop time of 5.31552 on 2 procs for 500 steps with 4000 atoms
|
||||
1450 0.54218439 -6.2574683 0 -5.444395 -1.7901189 4738.2137
|
||||
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
|
||||
Loop time of 5.50675 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 40635.746 tau/day, 94.064 timesteps/s
|
||||
98.8% CPU use with 2 MPI tasks x no OpenMP threads
|
||||
Performance: 39224.584 tau/day, 90.798 timesteps/s
|
||||
98.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.157 | 2.6457 | 4.1345 | 91.5 | 49.77
|
||||
Neigh | 0.42836 | 0.74879 | 1.0692 | 37.0 | 14.09
|
||||
Comm | 0.079503 | 1.8922 | 3.7049 | 131.8 | 35.60
|
||||
Output | 0.000386 | 0.00045156 | 0.00051713 | 0.3 | 0.01
|
||||
Modify | 0.010813 | 0.015272 | 0.019732 | 3.6 | 0.29
|
||||
Other | | 0.01305 | | | 0.25
|
||||
Pair | 1.1091 | 2.6165 | 4.124 | 93.2 | 47.51
|
||||
Neigh | 0.49666 | 0.88338 | 1.2701 | 41.1 | 16.04
|
||||
Comm | 0.079062 | 1.9768 | 3.8745 | 135.0 | 35.90
|
||||
Output | 0.00032926 | 0.00041151 | 0.00049376 | 0.0 | 0.01
|
||||
Modify | 0.012776 | 0.018102 | 0.023428 | 4.0 | 0.33
|
||||
Other | | 0.01156 | | | 0.21
|
||||
|
||||
Nlocal: 2000 ave 3010 max 990 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
|
@ -208,43 +215,43 @@ Ave neighs/atom = 151.479
|
|||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.26138 Mbytes
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.872 | 5.897 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
|
||||
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
|
||||
1550 0.5371361 -6.250403 0 -5.4449003 -1.7647032 4738.2137
|
||||
1600 0.54679572 -6.2646443 0 -5.4446558 -1.8115723 4738.2137
|
||||
1650 0.5380659 -6.2519009 0 -5.4450038 -1.7409149 4738.2137
|
||||
1700 0.53479444 -6.2469033 0 -5.4449122 -1.7162442 4738.2137
|
||||
1750 0.53714076 -6.2506512 0 -5.4451415 -1.7340198 4738.2137
|
||||
1800 0.5275053 -6.2358817 0 -5.4448216 -1.6875364 4738.2137
|
||||
1850 0.54585433 -6.2629377 0 -5.4443609 -1.7758622 4738.2137
|
||||
1900 0.53011157 -6.2387715 0 -5.4438029 -1.6382145 4738.2137
|
||||
1950 0.54287707 -6.2583052 0 -5.4441932 -1.7367502 4738.2137
|
||||
2000 0.52771203 -6.2349621 0 -5.443592 -1.5593714 4738.2137
|
||||
Loop time of 5.52542 on 2 procs for 500 steps with 4000 atoms
|
||||
1600 0.54679571 -6.2646443 0 -5.4446558 -1.8115722 4738.2137
|
||||
1650 0.53806587 -6.2519009 0 -5.4450039 -1.7409152 4738.2137
|
||||
1700 0.53479436 -6.2469032 0 -5.4449122 -1.7162441 4738.2137
|
||||
1750 0.53714071 -6.2506513 0 -5.4451416 -1.7340205 4738.2137
|
||||
1800 0.52750533 -6.2358819 0 -5.4448217 -1.687537 4738.2137
|
||||
1850 0.54585346 -6.262937 0 -5.4443615 -1.7758597 4738.2137
|
||||
1900 0.53011247 -6.2387653 0 -5.4437954 -1.6382086 4738.2137
|
||||
1950 0.54287683 -6.2583097 0 -5.4441981 -1.7367469 4738.2137
|
||||
2000 0.52771288 -6.2349676 0 -5.4435962 -1.5593804 4738.2137
|
||||
Loop time of 5.80884 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 39092.050 tau/day, 90.491 timesteps/s
|
||||
98.9% CPU use with 2 MPI tasks x no OpenMP threads
|
||||
Performance: 37184.695 tau/day, 86.076 timesteps/s
|
||||
97.7% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.71557 | 2.5165 | 4.3174 | 113.5 | 45.54
|
||||
Neigh | 0.33034 | 0.71217 | 1.094 | 45.2 | 12.89
|
||||
Comm | 0.079871 | 2.2671 | 4.4544 | 145.3 | 41.03
|
||||
Output | 0.00027609 | 0.00034881 | 0.00042152 | 0.4 | 0.01
|
||||
Modify | 0.0095153 | 0.015319 | 0.021122 | 4.7 | 0.28
|
||||
Other | | 0.01399 | | | 0.25
|
||||
Pair | 0.71314 | 2.5435 | 4.3738 | 114.8 | 43.79
|
||||
Neigh | 0.39935 | 0.85806 | 1.3168 | 49.5 | 14.77
|
||||
Comm | 0.082629 | 2.3761 | 4.6695 | 148.8 | 40.90
|
||||
Output | 0.00034571 | 0.00044024 | 0.00053477 | 0.0 | 0.01
|
||||
Modify | 0.011643 | 0.018227 | 0.024811 | 4.9 | 0.31
|
||||
Other | | 0.01257 | | | 0.22
|
||||
|
||||
Nlocal: 2000 ave 3030 max 970 min
|
||||
Nlocal: 2000 ave 3032 max 968 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10272.5 ave 12222 max 8323 min
|
||||
Nghost: 10266 ave 12245 max 8287 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 303996 ave 524806 max 83185 min
|
||||
Neighs: 303998 ave 525128 max 82868 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 607991
|
||||
Ave neighs/atom = 151.998
|
||||
Total # of neighbors = 607996
|
||||
Ave neighs/atom = 151.999
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:20
|
||||
Total wall time: 0:00:21
|
||||
|
|
@ -0,0 +1,257 @@
|
|||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000424862 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.00115108 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final max load/proc = 2160 1620
|
||||
initial/final imbalance factor = 1.54839 1.16129
|
||||
x cuts: 0 0.300049 0.449951 0.599854 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
variable lastweight atom c_p
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 10 1.0 weight var lastweight weight time 0.5 weight store WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.132 | 4.192 | 4.274 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 2.66424 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 81073.650 tau/day, 187.670 timesteps/s
|
||||
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1083 | 1.3909 | 1.7318 | 24.2 | 52.21
|
||||
Neigh | 0.19732 | 0.45425 | 0.7722 | 38.2 | 17.05
|
||||
Comm | 0.24921 | 0.79627 | 1.3351 | 60.3 | 29.89
|
||||
Output | 0.00041294 | 0.00065368 | 0.0011899 | 0.0 | 0.02
|
||||
Modify | 0.0071657 | 0.010935 | 0.015748 | 3.6 | 0.41
|
||||
Other | | 0.01124 | | | 0.42
|
||||
|
||||
Nlocal: 1000 ave 1870 max 299 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8679.25 ave 10190 max 7374 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Neighs: 149308 ave 215125 max 81132 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.308
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.387 | 4.664 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
Loop time of 3.02509 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 71402.836 tau/day, 165.284 timesteps/s
|
||||
96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.6808 | 1.3385 | 1.959 | 52.5 | 44.25
|
||||
Neigh | 0.13127 | 0.4678 | 0.86924 | 48.5 | 15.46
|
||||
Comm | 0.19735 | 1.1921 | 2.1903 | 85.9 | 39.41
|
||||
Output | 0.00045371 | 0.00090569 | 0.0013952 | 0.0 | 0.03
|
||||
Modify | 0.0062041 | 0.011167 | 0.01691 | 4.5 | 0.37
|
||||
Other | | 0.01462 | | | 0.48
|
||||
|
||||
Nlocal: 1000 ave 1935 max 262 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8739.75 ave 10498 max 7333 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Neighs: 150170 ave 231608 max 72161 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 600678
|
||||
Ave neighs/atom = 150.169
|
||||
Neighbor list builds = 53
|
||||
Dangerous builds = 0
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
rebalancing time: 0.000575304 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final max load/proc = 2318.1 1408.1
|
||||
initial/final imbalance factor = 1.66172 1.00939
|
||||
x cuts: 0 0.337054 0.454419 0.59556 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT
|
||||
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.393 | 4.673 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
|
||||
1300 0.54134321 -6.2590728 0 -5.447261 -1.917027 4738.2137
|
||||
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
|
||||
1400 0.53726925 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
|
||||
1450 0.54525929 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
|
||||
1500 0.54223341 -6.2591056 0 -5.4459588 -1.8866983 4738.2137
|
||||
Loop time of 3.07108 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 70333.514 tau/day, 162.809 timesteps/s
|
||||
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.77463 | 1.3897 | 2.1328 | 51.3 | 45.25
|
||||
Neigh | 0.13416 | 0.45546 | 0.80534 | 46.9 | 14.83
|
||||
Comm | 0.17763 | 1.2036 | 2.1448 | 83.6 | 39.19
|
||||
Output | 0.00039482 | 0.00067067 | 0.0013118 | 0.0 | 0.02
|
||||
Modify | 0.0058403 | 0.010695 | 0.015841 | 4.5 | 0.35
|
||||
Other | | 0.01099 | | | 0.36
|
||||
|
||||
Nlocal: 1000 ave 1955 max 199 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 8729 ave 10472 max 7399 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Neighs: 150494 ave 251670 max 54664 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 601974
|
||||
Ave neighs/atom = 150.494
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.393 | 4.673 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54223341 -6.2591056 0 -5.4459588 -1.8866983 4738.2137
|
||||
1550 0.55327047 -6.2750129 0 -5.4453147 -1.9506601 4738.2137
|
||||
1600 0.54419056 -6.2612631 0 -5.4451813 -1.8559469 4738.2137
|
||||
1650 0.54710007 -6.2661977 0 -5.4457528 -1.8882828 4738.2137
|
||||
1700 0.53665429 -6.250492 0 -5.4457118 -1.8067907 4738.2137
|
||||
1750 0.54864943 -6.2681198 0 -5.4453514 -1.8662924 4738.2137
|
||||
1800 0.54477002 -6.2615118 0 -5.4445611 -1.835304 4738.2137
|
||||
1850 0.54143129 -6.2555621 0 -5.4436182 -1.8005839 4738.2137
|
||||
1900 0.53994573 -6.254175 0 -5.4444588 -1.7770422 4738.2137
|
||||
1950 0.54665379 -6.2640981 0 -5.4443224 -1.7946205 4738.2137
|
||||
2000 0.54548501 -6.2623919 0 -5.4443689 -1.8063177 4738.2137
|
||||
Loop time of 3.48709 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 61942.848 tau/day, 143.386 timesteps/s
|
||||
96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.42099 | 1.3571 | 2.3564 | 80.4 | 38.92
|
||||
Neigh | 0.083965 | 0.4942 | 0.96204 | 58.6 | 14.17
|
||||
Comm | 0.25895 | 1.6131 | 2.9631 | 106.2 | 46.26
|
||||
Output | 0.00042915 | 0.00068706 | 0.0012567 | 0.0 | 0.02
|
||||
Modify | 0.0051193 | 0.010964 | 0.017898 | 5.5 | 0.31
|
||||
Other | | 0.01109 | | | 0.32
|
||||
|
||||
Nlocal: 1000 ave 2036 max 127 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 8722.75 ave 10448 max 7456 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 151642 ave 269558 max 35372 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 606566
|
||||
Ave neighs/atom = 151.642
|
||||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:12
|
||||
|
|
@ -1,225 +0,0 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
|
||||
|
||||
special_bonds lj/coul 0 1 1
|
||||
0 = max # of 1-2 neighbors
|
||||
1 = max # of special neighbors
|
||||
create_bonds all all 1 1.0 1.5
|
||||
Neighbor list info ...
|
||||
2 neighbor list requests
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 42 29 1
|
||||
Added 1014 bonds, new total = 1014
|
||||
6 = max # of 1-2 neighbors
|
||||
6 = max # of special neighbors
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
comm_modify cutoff 10.0 # because bonds stretch a long ways
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 10
|
||||
binsize = 1.4 -> bins = 42 29 1
|
||||
Memory usage per processor = 4.49479 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
|
||||
100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102
|
||||
200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906
|
||||
300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906
|
||||
400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102
|
||||
500 37.154928 -24.096947 3.2656178 1.3296399 1.0193906
|
||||
600 35.05989 -21.524279 2.3728488 1.3296399 1.0083102
|
||||
700 36.705654 -21.984526 3.2984899 1.3296399 1.0083102
|
||||
800 39.631254 -25.783472 4.1595658 1.3961219 1.0083102
|
||||
900 38.122407 -24.836728 5.3619155 1.3628809 1.0083102
|
||||
1000 38.369965 -25.098561 4.5613077 1.3074792 1.0083102
|
||||
1100 36.448264 -25.295817 4.0134469 1.1966759 1.0193906
|
||||
1200 33.216313 -21.813423 4.48954 1.1634349 1.0304709
|
||||
1300 30.361077 -20.323335 4.8079549 1.0637119 1.0083102
|
||||
1400 29.368132 -18.532543 3.8449914 1.1191136 1.0083102
|
||||
1500 27.699395 -15.990271 2.1565226 1.1523546 1.0304709
|
||||
1600 25.304973 -14.626675 0.91025038 1.1301939 1.0083102
|
||||
1700 26.335273 -14.499134 1.2878263 1.1855956 1.0083102
|
||||
1800 25.755278 -13.121269 0.78425366 1.1745152 1.0193906
|
||||
1900 25.454743 -13.903724 -0.16644734 1.1080332 1.0083102
|
||||
2000 25.54829 -13.271068 1.9214248 1.0969529 1.0083102
|
||||
2100 26.663083 -13.423796 1.9699997 1.1080332 1.0083102
|
||||
2200 27.707332 -13.759474 1.5528121 1.1412742 1.0304709
|
||||
2300 26.649636 -14.246313 0.91466777 1.1412742 1.0193906
|
||||
2400 25.92802 -13.16271 1.0298936 1.1301939 1.0193906
|
||||
2500 24.992275 -12.299161 1.3078979 1.1301939 1.0083102
|
||||
2600 26.235185 -13.363142 2.0756764 1.2188366 1.0083102
|
||||
2700 27.235116 -15.57943 2.1120604 1.1745152 1.0083102
|
||||
2800 25.313585 -14.352196 2.1442169 1.0637119 1.0083102
|
||||
2900 23.472278 -13.686216 0.69404738 1.0637119 1.0193906
|
||||
3000 21.02552 -11.646464 0.56287643 1.0747922 1.0083102
|
||||
3100 20.746946 -10.721207 -0.67351842 1.0858726 1.0193906
|
||||
3200 20.330655 -10.307715 -0.30221601 1.0637119 1.0083102
|
||||
3300 22.84995 -11.104879 0.0039310975 1.1191136 1.0083102
|
||||
3400 23.23878 -11.827018 0.80792932 1.1301939 1.0193906
|
||||
3500 25.262491 -12.191616 0.83249221 1.0747922 1.0193906
|
||||
3600 25.08542 -13.10456 1.3164581 1.0969529 1.0193906
|
||||
3700 22.649046 -11.300822 0.20123604 1.0526316 1.0193906
|
||||
3800 20.516849 -9.7738907 -0.45160364 1.0637119 1.0083102
|
||||
3900 20.227823 -9.8156456 -1.4386994 1.0637119 1.0083102
|
||||
4000 21.511004 -9.6074826 0.83933362 1.1080332 1.0083102
|
||||
4100 24.569081 -12.671563 0.60105671 1.0858726 1.0193906
|
||||
4200 24.739215 -11.654269 0.66172409 1.0969529 1.0083102
|
||||
4300 22.433043 -10.921392 1.2813391 1.1634349 1.0083102
|
||||
4400 22.520504 -10.59901 0.10799908 1.0193906 1.0083102
|
||||
4500 21.799185 -9.5801426 0.057062661 1.1191136 1.0193906
|
||||
4600 22.537171 -9.9647087 -0.70915155 1.1412742 1.0083102
|
||||
4700 22.380783 -10.974234 -0.73703011 1.0858726 1.0083102
|
||||
4800 23.991602 -11.171402 1.3314176 1.0415512 1.0193906
|
||||
4900 23.077116 -12.281132 0.73818416 1.0858726 1.0083102
|
||||
5000 23.180253 -11.702364 0.84176858 1.1080332 1.0193906
|
||||
5100 21.079712 -11.204743 0.50038687 1.0747922 1.0083102
|
||||
5200 21.348945 -10.802581 -0.28651467 1.1634349 1.0193906
|
||||
5300 21.332913 -10.352697 0.46738209 1.0858726 1.0193906
|
||||
5400 22.283885 -10.635637 -0.31446485 1.0415512 1.0083102
|
||||
5500 21.404737 -9.7733531 0.61106958 1.0858726 1.0193906
|
||||
5600 23.013417 -10.291315 1.0562031 1.0969529 1.0083102
|
||||
5700 22.087964 -10.931365 0.071180576 1.0415512 1.0193906
|
||||
5800 24.011278 -11.080032 1.3901123 1.0637119 1.0193906
|
||||
5900 22.320482 -10.616071 0.57726663 1.1412742 1.0193906
|
||||
6000 23.348377 -12.116776 0.59306932 1.1191136 1.0193906
|
||||
6100 22.20822 -11.545749 0.035299394 1.0747922 1.0193906
|
||||
6200 22.810467 -10.598645 0.3296656 1.0415512 1.0083102
|
||||
6300 21.398957 -10.058479 0.66795602 1.0415512 1.0193906
|
||||
6400 21.945005 -10.358622 -1.0094405 1.0415512 1.0083102
|
||||
6500 22.906408 -10.767788 1.0948374 1.0858726 1.0083102
|
||||
6600 23.326617 -11.264481 0.82773039 1.0747922 1.0083102
|
||||
6700 22.491386 -10.27014 0.043938534 1.0526316 1.0193906
|
||||
6800 22.294374 -10.664685 0.048726237 1.1191136 1.0083102
|
||||
6900 22.221286 -10.697394 1.0354647 1.0415512 1.0193906
|
||||
7000 21.693738 -10.009277 0.64426437 1.0858726 1.0083102
|
||||
7100 22.775615 -11.372061 0.069159076 1.1191136 1.0193906
|
||||
7200 22.274683 -11.583382 -0.35907789 1.0858726 1.0193906
|
||||
7300 21.410706 -11.005479 -0.66394825 1.1080332 1.0083102
|
||||
7400 21.910735 -9.9354265 0.78899083 1.0526316 1.0083102
|
||||
7500 21.526738 -9.7787506 -0.38232161 1.0415512 1.0083102
|
||||
7600 21.833898 -10.289457 0.058939882 1.0747922 1.0193906
|
||||
7700 21.606736 -9.6807332 0.50127515 1.0526316 1.0083102
|
||||
7800 22.294657 -10.790285 0.8685065 1.0637119 1.0083102
|
||||
7900 23.269713 -11.375434 0.84634431 1.0969529 1.0304709
|
||||
8000 22.865151 -10.960251 1.0270422 1.0526316 1.0304709
|
||||
8100 21.656008 -10.504825 1.2228537 1.0304709 1.0193906
|
||||
8200 24.494122 -12.282009 0.16316531 1.0526316 1.0193906
|
||||
8300 22.974267 -11.287149 -0.035076799 1.0747922 1.0193906
|
||||
8400 21.052237 -11.243181 -0.099450689 1.0747922 1.0193906
|
||||
8500 22.661383 -11.090107 -0.22913242 1.0969529 1.0193906
|
||||
8600 21.403272 -9.5267458 -0.28047198 1.0637119 1.0193906
|
||||
8700 22.786699 -10.403836 0.40752047 1.0415512 1.0193906
|
||||
8800 24.504694 -10.706052 1.1870205 1.0969529 1.0193906
|
||||
8900 23.22256 -11.182967 0.64166445 1.0747922 1.0304709
|
||||
9000 23.734203 -10.422277 1.3143506 1.1191136 1.0304709
|
||||
9100 23.517258 -11.247418 -0.13540081 1.0193906 1.0193906
|
||||
9200 23.128204 -9.9181617 1.0928284 1.1412742 1.0083102
|
||||
9300 23.281107 -10.523942 0.011923998 1.0969529 1.0193906
|
||||
9400 21.800282 -10.359413 -0.62145559 1.1412742 1.0193906
|
||||
9500 24.910955 -11.786562 1.6227559 1.1301939 1.0193906
|
||||
9600 24.331432 -11.802048 0.62882542 1.1191136 1.0083102
|
||||
9700 22.340782 -10.531555 0.29842716 1.0415512 1.0193906
|
||||
9800 22.371239 -10.384104 0.34253854 1.0415512 1.0083102
|
||||
9900 22.289367 -9.9488634 0.29499176 1.1412742 1.0083102
|
||||
10000 22.518865 -10.279548 -0.48356734 1.1745152 1.0083102
|
||||
Loop time of 0.879172 on 4 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 4913715.115 tau/day, 11374.341 timesteps/s
|
||||
99.2% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.11586 | 0.13009 | 0.14055 | 2.7 | 14.80
|
||||
Bond | 0.054003 | 0.058475 | 0.063238 | 1.8 | 6.65
|
||||
Neigh | 0.2865 | 0.29554 | 0.3049 | 1.2 | 33.62
|
||||
Comm | 0.20988 | 0.24193 | 0.27748 | 4.9 | 27.52
|
||||
Output | 0.0021532 | 0.0023131 | 0.00266 | 0.4 | 0.26
|
||||
Modify | 0.043945 | 0.045592 | 0.047122 | 0.6 | 5.19
|
||||
Other | | 0.1052 | | | 11.97
|
||||
|
||||
Nlocal: 90.25 ave 91 max 90 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 250.25 ave 257 max 247 min
|
||||
Histogram: 1 1 1 0 0 0 0 0 0 1
|
||||
Neighs: 624.75 ave 739 max 519 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 2499
|
||||
Ave neighs/atom = 6.92244
|
||||
Ave special neighs/atom = 5.61773
|
||||
Neighbor list builds = 4881
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
|
|
@ -1,202 +0,0 @@
|
|||
LAMMPS (5 Oct 2016)
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom c_1%10
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 42 29 1
|
||||
Memory usage per processor = 2.48839 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316
|
||||
100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709
|
||||
200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102
|
||||
300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906
|
||||
400 26.522239 -29.965537 6.6787858 1.1855956 1.0083102
|
||||
500 25.725591 -29.168034 0.67065285 1.2520776 1.0083102
|
||||
600 26.247693 -29.692706 7.9887712 1.3074792 1.0083102
|
||||
700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102
|
||||
800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102
|
||||
900 23.635295 -27.372963 9.029962 1.1634349 1.0083102
|
||||
1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906
|
||||
1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906
|
||||
1200 17.214458 -20.726965 6.3578918 1.0304709 1.0193906
|
||||
1300 16.42404 -19.757268 3.9028429 1.1191136 1.0083102
|
||||
1400 15.012286 -18.095045 1.7699868 1.0858726 1.0193906
|
||||
1500 13.853156 -16.929243 1.0730365 1.0858726 1.0193906
|
||||
1600 13.655251 -16.659753 2.1723498 1.0747922 1.0083102
|
||||
1700 12.675328 -15.550697 1.8710911 1.0415512 1.0193906
|
||||
1800 12.657349 -15.825827 1.9350712 1.0193906 1.0193906
|
||||
1900 12.857141 -15.773 1.7624119 1.0193906 1.0304709
|
||||
2000 11.856547 -14.727128 1.7186493 1.1080332 1.0083102
|
||||
2100 12.113322 -14.953592 1.4400251 1.0415512 1.0193906
|
||||
2200 11.545208 -14.363826 1.1597272 1.0969529 1.0083102
|
||||
2300 11.433966 -14.302533 1.5537689 1.0969529 1.0083102
|
||||
2400 11.577739 -14.385288 1.3175128 1.0526316 1.0193906
|
||||
2500 11.308903 -14.130976 1.0372 1.0304709 1.0193906
|
||||
2600 11.03881 -13.846505 1.498497 1.0304709 1.0083102
|
||||
2700 10.70089 -13.790867 1.4450907 1.0637119 1.0083102
|
||||
2800 10.805792 -13.563219 1.2192081 1.0415512 1.0083102
|
||||
2900 10.421157 -13.168851 1.402862 1.0304709 1.0083102
|
||||
3000 10.400588 -13.097548 1.0337744 1.0526316 1.0083102
|
||||
3100 10.358923 -13.069844 0.90449608 1.0637119 1.0304709
|
||||
3200 10.006549 -12.712754 1.2690601 1.0415512 1.0083102
|
||||
3300 9.6601046 -12.398878 0.9892202 1.0193906 1.0083102
|
||||
3400 9.8691691 -12.644347 1.0763164 1.0526316 1.0193906
|
||||
3500 9.4257858 -12.095325 1.3422009 1.0747922 1.0193906
|
||||
3600 9.8117461 -12.559789 1.0175443 1.0415512 1.0083102
|
||||
3700 9.1821286 -11.849911 1.4515013 1.0415512 1.0083102
|
||||
3800 9.3099882 -12.081373 0.90072272 1.0193906 1.0193906
|
||||
3900 9.478143 -12.141401 1.0850242 1.0193906 1.0083102
|
||||
4000 9.2104886 -11.866265 0.69822096 1.0304709 1.0083102
|
||||
4100 8.8886161 -11.56296 0.89116764 1.0083102 1.0083102
|
||||
4200 8.7477884 -11.435867 1.155131 1.0415512 1.0083102
|
||||
4300 8.8404671 -11.475073 0.73376033 1.0193906 1.0083102
|
||||
4400 9.0720052 -11.722172 1.1153459 1.0193906 1.0193906
|
||||
4500 8.4943391 -11.10353 0.98158121 1.0304709 1.0193906
|
||||
4600 8.6208392 -11.25783 0.52722218 1.0304709 1.0304709
|
||||
4700 8.355727 -10.974506 0.9215792 1.0526316 1.0083102
|
||||
4800 7.9464294 -10.531082 0.96217105 1.0193906 1.0193906
|
||||
4900 8.1538037 -10.74077 0.93322839 1.0526316 1.0083102
|
||||
5000 8.0560766 -10.668117 0.89914093 1.0083102 1.0083102
|
||||
5100 7.8109289 -10.391977 0.89999269 1.0637119 1.0083102
|
||||
5200 7.5452618 -10.199853 0.85038647 1.0415512 1.0083102
|
||||
5300 7.5551774 -10.134568 0.48669864 1.0193906 1.0193906
|
||||
5400 7.5427574 -10.109261 0.51382249 1.0304709 1.0083102
|
||||
5500 7.3322385 -9.8794018 0.39341727 1.0304709 1.0193906
|
||||
5600 7.1576966 -9.7228317 0.49695339 1.0637119 1.0193906
|
||||
5700 6.9753083 -9.5665538 0.63845281 1.0637119 1.0193906
|
||||
5800 7.2002518 -9.7545436 0.8869362 1.0304709 1.0083102
|
||||
5900 6.7877615 -9.4201982 1.150461 1.0415512 1.0083102
|
||||
6000 7.2316113 -9.7609318 0.56956179 1.0083102 1.0083102
|
||||
6100 6.8517997 -9.3662525 0.69127091 1.0083102 1.0193906
|
||||
6200 6.7332571 -9.2601934 0.64092541 1.0747922 1.0193906
|
||||
6300 7.2653962 -9.812989 1.0089331 1.0415512 1.0193906
|
||||
6400 6.9924469 -9.5198187 0.50623927 1.0193906 1.0083102
|
||||
6500 6.7976268 -9.3171977 0.37708413 1.0304709 1.0193906
|
||||
6600 7.1400261 -9.6453688 0.51672188 1.0415512 1.0193906
|
||||
6700 7.0874791 -9.6159675 0.23431446 1.0193906 1.0083102
|
||||
6800 7.0934248 -9.6288017 0.73112796 1.0083102 1.0193906
|
||||
6900 7.0402806 -9.6881643 0.65441466 1.0193906 1.0193906
|
||||
7000 6.6077988 -9.1981347 0.81515889 1.0193906 1.0083102
|
||||
7100 6.6804693 -9.1892523 0.46231433 1.0193906 1.0083102
|
||||
7200 6.7050761 -9.2536735 0.68422675 1.0083102 1.0083102
|
||||
7300 6.6980524 -9.2116982 0.77722939 1.0083102 1.0193906
|
||||
7400 6.9237141 -9.4504319 0.50584321 1.0083102 1.0193906
|
||||
7500 6.7457236 -9.2517367 0.41774845 1.0193906 1.0083102
|
||||
7600 6.140572 -8.6271314 0.47012282 1.0193906 1.0193906
|
||||
7700 6.3154289 -8.8060017 0.30256453 1.0193906 1.0083102
|
||||
7800 6.4817555 -9.0034539 0.48964815 1.0193906 1.0193906
|
||||
7900 6.5509105 -9.046808 0.26620539 1.0304709 1.0083102
|
||||
8000 6.1907919 -8.7009493 0.36431296 1.0193906 1.0083102
|
||||
8100 6.6773106 -9.1825184 0.63034715 1.0193906 1.0083102
|
||||
8200 6.3651832 -8.865283 0.41221098 1.0193906 1.0193906
|
||||
8300 6.5319342 -9.0474918 0.50861431 1.0193906 1.0193906
|
||||
8400 6.0026097 -8.4829924 0.61261898 1.0304709 1.0193906
|
||||
8500 6.264053 -8.7484184 0.22150916 1.0193906 1.0193906
|
||||
8600 6.4822013 -8.9786803 0.79519176 1.0415512 1.0083102
|
||||
8700 6.1133663 -8.5901382 0.66131133 1.0193906 1.0193906
|
||||
8800 5.7750595 -8.2366077 0.54475083 1.0415512 1.0193906
|
||||
8900 5.7948059 -8.2720683 0.66374336 1.0083102 1.0083102
|
||||
9000 6.0180401 -8.4602116 0.35964058 1.0193906 1.0083102
|
||||
9100 5.6468037 -8.1226322 0.33562506 1.0083102 1.0083102
|
||||
9200 6.0286609 -8.4948458 0.81948932 1.0083102 1.0083102
|
||||
9300 5.3272121 -7.7564142 0.59727196 1.0193906 1.0083102
|
||||
9400 5.3686107 -7.8108198 0.49158335 1.0193906 1.0083102
|
||||
9500 5.5578127 -7.9767984 0.54325782 1.0083102 1.0083102
|
||||
9600 5.3535292 -7.7952435 0.51871219 1.0083102 1.0083102
|
||||
9700 5.2229146 -7.6572219 0.82526944 1.0193906 1.0193906
|
||||
9800 5.5316834 -7.9694409 -0.06268606 1.0193906 1.0083102
|
||||
9900 5.3195142 -7.7834343 0.98223661 1.0083102 1.0083102
|
||||
10000 5.4133458 -7.8543365 0.23338829 1.0304709 1.0083102
|
||||
Loop time of 0.41562 on 4 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 10394107.789 tau/day, 24060.435 timesteps/s
|
||||
98.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.061998 | 0.074455 | 0.095533 | 4.7 | 17.91
|
||||
Neigh | 0.065831 | 0.070617 | 0.081226 | 2.4 | 16.99
|
||||
Comm | 0.11365 | 0.14064 | 0.16052 | 5.3 | 33.84
|
||||
Output | 0.0021498 | 0.0023028 | 0.0026829 | 0.5 | 0.55
|
||||
Modify | 0.040329 | 0.04214 | 0.043329 | 0.5 | 10.14
|
||||
Other | | 0.08546 | | | 20.56
|
||||
|
||||
Nlocal: 90.25 ave 91 max 90 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 22 ave 25 max 18 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
Neighs: 252.75 ave 342 max 132 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 1011
|
||||
Ave neighs/atom = 2.80055
|
||||
Neighbor list builds = 3495
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
Loading…
Reference in New Issue