ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

rename example folders

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-06-29 11:23:47 -04:00
parent b8c5f08e75
commit 4342987043
1351 changed files with 4 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

64
examples/PACKAGES/USER-MISC/addtorque/in.addtorque Normal file
View File

@ -0,0 +1,64 @@
units lj
lattice fcc 0.8442
boundary f f f
region ball sphere 0.0 0.0 0.0 5.0
region box block -10 10 -10 10 -10 10
region half block -10 0 -10 10 -10 10
# add molecule ids so we can use chunk/atom
fix 0 all property/atom mol ghost yes
create_box 2 box
create_atoms 1 region ball
pair_style lj/cut 4.0
pair_coeff * * 1.0 1.0
mass * 1.0
set group all mol 1
# label half the sphere with a different type for better visualization
set region half type 2
# use a dynamic group (may require a patch to fix addtorque with older versions of LAMMPS)
group ball dynamic all region ball
neigh_modify delay 2 every 1 check yes
minimize 0.0 0.0 1000 10000
reset_timestep 0
velocity all create 1.2 12351235
fix 1 all nve
fix 2 all wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE
compute 1 all chunk/atom molecule
compute 2 ball omega/chunk 1
compute 3 ball inertia/chunk 1
# compute rotational kinetic energy: 1/2 * I * omega**2
variable r_ke_x equal c_2[1][1]*c_2[1][1]*c_3[1][1]*0.5
variable r_ke_y equal c_2[1][2]*c_2[1][2]*c_3[1][2]*0.5
variable r_ke_z equal c_2[1][3]*c_2[1][3]*c_3[1][3]*0.5
# output moments of inertia for x,y,z and angular velocity as well as rotational kinertic energy
thermo_style custom step ke pe c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
thermo 500
# dump 1 all atom 100 dump.lammpstrj
# dump 2 all movie 10 ball.mp4 type mass
# equilibration w/o torque added
run 1000 post no
# start spinning the ball. rotation around z should increase and Erot_z should grow
fix 4 ball addtorque 0.0 0.0 200.0
run 10000 upto post no
# continue without adding more torque. rotation continues at fixed speed
unfix 4
run 5000

202
examples/PACKAGES/USER-MISC/addtorque/log.9Nov16.addtorque.g++.1 Normal file
View File

@ -0,0 +1,202 @@
LAMMPS (9 Nov 2016)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
units lj
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
boundary f f f
region ball sphere 0.0 0.0 0.0 5.0
region box block -10 10 -10 10 -10 10
region half block -10 0 -10 10 -10 10
# add molecule ids so we can use chunk/atom
fix 0 all property/atom mol ghost yes
create_box 2 box
Created orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
1 by 1 by 1 MPI processor grid
create_atoms 1 region ball
Created 2123 atoms
pair_style lj/cut 4.0
pair_coeff * * 1.0 1.0
mass * 1.0
set group all mol 1
2123 settings made for mol
# label half the sphere with a different type for better visualization
set region half type 2
1142 settings made for type
# use a dynamic group (may require a patch to fix addtorque with older versions of LAMMPS)
group ball dynamic all region ball
dynamic group ball defined
neigh_modify delay 2 every 1 check yes
minimize 0.0 0.0 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
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 = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 16 16 16
Memory usage per processor = 3.68322 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -6.2285099 0 -6.2285099 -0.38871568
1000 0 -7.3616908 0 -7.3616908 -9.1828951e-16
Loop time of 12.4181 on 1 procs for 1000 steps with 2123 atoms
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-6.22850993032 -7.36169083402 -7.36169083402
Force two-norm initial, final = 197.762 3.3539e-12
Force max component initial, final = 7.88704 1.52475e-13
Final line search alpha, max atom move = 1 1.52475e-13
Iterations, force evaluations = 1000 1994
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 12.282 | 12.282 | 12.282 | 0.0 | 98.91
Neigh | 0.06315 | 0.06315 | 0.06315 | 0.0 | 0.51
Comm | 0.000443 | 0.000443 | 0.000443 | 0.0 | 0.00
Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.07231 | | | 0.58
Nlocal: 2123 ave 2123 max 2123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 270799 ave 270799 max 270799 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 270799
Ave neighs/atom = 127.555
Neighbor list builds = 11
Dangerous builds = 0
reset_timestep 0
velocity all create 1.2 12351235
fix 1 all nve
fix 2 all wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE
compute 1 all chunk/atom molecule
compute 2 ball omega/chunk 1
compute 3 ball inertia/chunk 1
# compute rotational kinetic energy: 1/2 * I * omega**2
variable r_ke_x equal c_2[1][1]*c_2[1][1]*c_3[1][1]*0.5
variable r_ke_y equal c_2[1][2]*c_2[1][2]*c_3[1][2]*0.5
variable r_ke_z equal c_2[1][3]*c_2[1][3]*c_3[1][3]*0.5
# output moments of inertia for x,y,z and angular velocity as well as rotational kinertic energy
thermo_style custom step ke pe c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
thermo 500
# dump 1 all atom 100 dump.lammpstrj
# dump 2 all movie 10 ball.mp4 type mass
# equilibration w/o torque added
run 1000 post no
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 16 16 16
Memory usage per processor = 2.68359 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
0 1.7991521 -7.3616908 51125.265 51125.265 51125.265 0.0034331372 -0.0045852283 0.0091015032 0.30129221 0.53743693 2.117541
500 0.8882476 -6.43927 52585.112 52205.936 52112.109 0.0033058719 -0.0043753253 0.0089502237 0.2873458 0.49970143 2.0872595
1000 0.79407357 -6.337372 53754.145 54093.977 53787.624 0.0033214912 -0.0042125031 0.0090171557 0.29651603 0.47995375 2.1867116
Loop time of 4.26119 on 1 procs for 1000 steps with 2123 atoms
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
# start spinning the ball. rotation around z should increase and Erot_z should grow
fix 4 ball addtorque 0.0 0.0 200.0
run 10000 upto post no
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Memory usage per processor = 2.68359 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
1000 0.79407357 -6.337372 53754.145 54093.977 53787.624 0.0033214912 -0.0042125031 0.0090171557 0.29651603 0.47995375 2.1867116
1500 0.68685306 -6.2226287 55026.889 54809.958 55224.858 0.0026096779 -0.0039390202 0.01797948 0.18737807 0.42521238 8.9260406
2000 0.65370325 -6.1832475 54914.897 55655.542 55405.781 0.0029310978 -0.0040761978 0.025816421 0.23589612 0.46236922 18.463634
2500 0.69337585 -6.2170462 54604.66 54800.001 54488.865 0.0028821313 -0.0045216915 0.035781895 0.22679174 0.56021203 34.882245
3000 0.76778067 -6.2850756 53423.198 53620.349 53692.133 0.004088872 -0.004451787 0.044703139 0.44658786 0.53133496 53.64839
3500 0.79707238 -6.3044974 53055.225 53071.129 52927.537 0.0036751739 -0.0037584362 0.054889715 0.3583059 0.3748372 79.732181
4000 0.80746429 -6.3010044 53519.853 53643.284 54058.105 0.003813517 -0.0041637733 0.062983015 0.38916725 0.46500703 107.22047
4500 0.81206394 -6.2884719 53371.354 53883.202 53854.559 0.00385001 -0.003643712 0.072544638 0.39555051 0.35769386 141.71085
5000 0.81648687 -6.2737414 53776.764 54233.367 53762.425 0.0024484228 -0.0043310965 0.080673643 0.16118978 0.50866551 174.94929
5500 0.81888245 -6.2572796 53908.22 53502.342 54717.506 0.0037110524 -0.00327586 0.088836946 0.37120958 0.28707375 215.91536
6000 0.86533749 -6.2804248 53687.533 53571.135 53536.171 0.0025223465 -0.0047753224 0.099646475 0.17078626 0.61081016 265.79156
6500 0.88029206 -6.2719195 53344.67 53291.068 53298.665 0.003937416 -0.0033910578 0.10778737 0.41350774 0.30640427 309.61504
7000 0.9066019 -6.2714707 53928.646 53524.142 54003.175 0.0028500736 -0.0039730774 0.11855069 0.21902903 0.4224485 379.4875
7500 0.94601421 -6.2819912 53534.525 53547.598 53851.344 0.0028610722 -0.0049440438 0.12716472 0.21910969 0.6544472 435.41142
8000 0.9562253 -6.2626222 53486.577 53033.175 53858.803 0.0025501008 -0.0048075887 0.13526164 0.17391198 0.61287549 492.69254
8500 0.99679401 -6.2691139 53566.766 53721.523 53831.283 0.0034137155 -0.0039265 0.14392854 0.3121189 0.41412316 557.56894
9000 1.0371056 -6.2761647 53415.879 53605.078 53985.02 0.0029321914 -0.0046362889 0.1518846 0.2296281 0.57612526 622.6884
9500 1.0598491 -6.26216 53493.003 53049.859 53699.774 0.0032127038 -0.0050624912 0.16002437 0.27606311 0.67980256 687.56651
10000 1.1014855 -6.2654945 53418.49 53251.964 53867.56 0.0037330249 -0.0056278017 0.17103133 0.37220602 0.84330216 787.85924
Loop time of 43.025 on 1 procs for 9000 steps with 2123 atoms
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
# continue without adding more torque. rotation continues at fixed speed
unfix 4
run 5000
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Memory usage per processor = 2.68359 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
10000 1.1014855 -6.2654945 53418.49 53251.964 53867.56 0.0037330249 -0.0056278017 0.17103133 0.37220602 0.84330216 787.85924
10500 1.07259 -6.2363698 52825.233 52896.327 55753.551 0.0035928335 -0.0050843805 0.16344484 0.34094601 0.68370948 744.70621
11000 1.0644214 -6.2282099 52016.795 51950.497 54922.101 0.0047316668 -0.0050149935 0.16196531 0.58229343 0.65328165 720.37919
11500 1.0887339 -6.2525622 52602.789 52903.594 54461.53 0.0044295697 -0.0046710153 0.16698036 0.51606197 0.57713546 759.26022
12000 1.0707466 -6.234719 52785.654 52997.192 54943.066 0.0057389353 -0.0030340721 0.16553451 0.86925773 0.2439353 752.76594
12500 1.0758302 -6.2397291 52375.734 52783.309 55011.986 0.0047029783 -0.0023526884 0.16493895 0.57922337 0.14608158 748.29657
13000 1.0716957 -6.2354221 52711.183 52788.224 55234.737 0.0034033406 -0.00206283 0.16427569 0.30526962 0.11231401 745.29615
13500 1.083667 -6.2475953 52698.902 52203.324 55102.881 0.0032012254 -0.0021366488 0.16381832 0.27002507 0.11916109 739.38261
14000 1.085106 -6.2490655 52767.613 52353.974 55225.438 0.0025647931 -0.0022235227 0.1636534 0.17355699 0.12942041 739.53587
14500 1.0838261 -6.2477856 52292.343 51995.567 54735.836 0.001794954 -0.0029396951 0.16409339 0.084239299 0.22466783 736.92607
15000 1.0827419 -6.2468971 51917.584 51388.833 54481.681 0.0017979486 -0.0025793756 0.16196568 0.083914884 0.17094953 714.60575
Loop time of 22.7848 on 1 procs for 5000 steps with 2123 atoms
Performance: 94800.138 tau/day, 219.445 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 18.891 | 18.891 | 18.891 | 0.0 | 82.91
Neigh | 3.5735 | 3.5735 | 3.5735 | 0.0 | 15.68
Comm | 0.005778 | 0.005778 | 0.005778 | 0.0 | 0.03
Output | 0.001862 | 0.001862 | 0.001862 | 0.0 | 0.01
Modify | 0.27476 | 0.27476 | 0.27476 | 0.0 | 1.21
Other | | 0.0379 | | | 0.17
Nlocal: 2123 ave 2123 max 2123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 242472 ave 242472 max 242472 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 242472
Ave neighs/atom = 114.212
Neighbor list builds = 560
Dangerous builds = 0
Total wall time: 0:01:22

202
examples/PACKAGES/USER-MISC/addtorque/log.9Nov16.addtorque.g++.4 Normal file
View File

@ -0,0 +1,202 @@
LAMMPS (9 Nov 2016)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
units lj
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
boundary f f f
region ball sphere 0.0 0.0 0.0 5.0
region box block -10 10 -10 10 -10 10
region half block -10 0 -10 10 -10 10
# add molecule ids so we can use chunk/atom
fix 0 all property/atom mol ghost yes
create_box 2 box
Created orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
1 by 2 by 2 MPI processor grid
create_atoms 1 region ball
Created 2123 atoms
pair_style lj/cut 4.0
pair_coeff * * 1.0 1.0
mass * 1.0
set group all mol 1
2123 settings made for mol
# label half the sphere with a different type for better visualization
set region half type 2
1142 settings made for type
# use a dynamic group (may require a patch to fix addtorque with older versions of LAMMPS)
group ball dynamic all region ball
dynamic group ball defined
neigh_modify delay 2 every 1 check yes
minimize 0.0 0.0 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
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 = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 16 16 16
Memory usage per processor = 3.77014 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -6.2285099 0 -6.2285099 -0.38871568
1000 0 -7.3616908 0 -7.3616908 -9.7399049e-16
Loop time of 8.29581 on 4 procs for 1000 steps with 2123 atoms
89.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-6.22850993032 -7.36169083402 -7.36169083402
Force two-norm initial, final = 197.762 3.40861e-12
Force max component initial, final = 7.88704 1.60379e-13
Final line search alpha, max atom move = 1 1.60379e-13
Iterations, force evaluations = 1000 1994
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.8462 | 6.8198 | 8.0872 | 34.0 | 82.21
Neigh | 0.021211 | 0.028936 | 0.035891 | 3.8 | 0.35
Comm | 0.10672 | 1.3842 | 2.3694 | 76.2 | 16.69
Output | 2.8e-05 | 3.35e-05 | 5e-05 | 0.2 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0629 | | | 0.76
Nlocal: 530.75 ave 543 max 514 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Nghost: 1058.25 ave 1075 max 1046 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Neighs: 67699.8 ave 82013 max 55681 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Total # of neighbors = 270799
Ave neighs/atom = 127.555
Neighbor list builds = 11
Dangerous builds = 0
reset_timestep 0
velocity all create 1.2 12351235
fix 1 all nve
fix 2 all wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE
compute 1 all chunk/atom molecule
compute 2 ball omega/chunk 1
compute 3 ball inertia/chunk 1
# compute rotational kinetic energy: 1/2 * I * omega**2
variable r_ke_x equal c_2[1][1]*c_2[1][1]*c_3[1][1]*0.5
variable r_ke_y equal c_2[1][2]*c_2[1][2]*c_3[1][2]*0.5
variable r_ke_z equal c_2[1][3]*c_2[1][3]*c_3[1][3]*0.5
# output moments of inertia for x,y,z and angular velocity as well as rotational kinertic energy
thermo_style custom step ke pe c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
thermo 500
# dump 1 all atom 100 dump.lammpstrj
# dump 2 all movie 10 ball.mp4 type mass
# equilibration w/o torque added
run 1000 post no
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 16 16 16
Memory usage per processor = 2.77052 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
0 1.7991521 -7.3616908 51125.265 51125.265 51125.265 0.0040198435 -0.0024237256 0.0011306245 0.4130702 0.15016629 0.032677011
500 0.90968729 -6.4603004 52559.075 52593.598 52370.876 0.0039073429 -0.0023505431 0.0011032256 0.40121833 0.14529121 0.031870471
1000 0.80269935 -6.3456699 53966.859 54192.03 54298.931 0.0040875347 -0.0023098179 0.00077010445 0.45083753 0.14456425 0.016101285
Loop time of 2.3842 on 4 procs for 1000 steps with 2123 atoms
89.0% CPU use with 4 MPI tasks x 1 OpenMP threads
# start spinning the ball. rotation around z should increase and Erot_z should grow
fix 4 ball addtorque 0.0 0.0 200.0
run 10000 upto post no
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Memory usage per processor = 2.77052 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
1000 0.80269935 -6.3456699 53966.859 54192.03 54298.931 0.0040875347 -0.0023098179 0.00077010445 0.45083753 0.14456425 0.016101285
1500 0.68922642 -6.2266953 54966.109 54681.607 54947.256 0.0038798951 -0.0016325797 0.0099837591 0.41371853 0.072871893 2.7384461
2000 0.64105167 -6.1739656 54782.995 54570.486 54910.316 0.0034645832 -0.0027243304 0.017763588 0.32878936 0.20251043 8.6633395
2500 0.69929409 -6.2287557 54307.47 53952.925 54538.409 0.0035199565 -0.0022538001 0.028279733 0.33643732 0.13703004 21.808363
3000 0.77013056 -6.2945597 53916.743 53801.81 53955.863 0.0039732989 -0.0024543292 0.037182149 0.42559463 0.16204384 37.297319
3500 0.80807105 -6.3246605 53451.163 53387.178 53474.789 0.0043137676 -0.0020556348 0.047270147 0.49732542 0.11279735 59.743821
4000 0.81007199 -6.3142362 53334.317 53243.089 53685.963 0.0038548696 -0.0031009535 0.055811043 0.3962745 0.25599044 83.612467
4500 0.7850954 -6.2735818 53738.002 53682.367 53639.471 0.0033046861 -0.0018472801 0.065975851 0.29343502 0.091594032 116.74129
5000 0.77992741 -6.2508277 53864.644 53804.867 53877.025 0.0038258186 -0.0028703189 0.073848203 0.39420539 0.2216419 146.91071
5500 0.79428302 -6.2467907 54353.329 53987.578 54234.062 0.0034715133 -0.0030161617 0.082746129 0.32751699 0.24556875 185.66819
6000 0.82211943 -6.2549436 54273.545 53195.299 54061.645 0.0030929934 -0.0031282112 0.090458895 0.25960687 0.26027676 221.18813
6500 0.87630771 -6.2870988 54042.229 53505.982 54492.239 0.0026486452 -0.0024783378 0.10046947 0.18956181 0.1643211 275.02546
7000 0.88614639 -6.2727488 53701.993 52682.206 53948.142 0.0035384498 -0.0035905797 0.11030427 0.33619131 0.33959641 328.19439
7500 0.92102182 -6.2787281 53410.068 52577.853 53132.511 0.0033084315 -0.0031776605 0.11973875 0.2923058 0.26545312 380.8902
8000 0.94010525 -6.2697758 53732.562 53384.271 53795.933 0.0046460009 -0.0032755993 0.12803006 0.5799174 0.28639462 440.90328
8500 0.95359399 -6.252319 53444.305 53558.444 53789.691 0.0037919474 -0.0035729209 0.13616177 0.38423423 0.34185722 498.63117
9000 0.98631627 -6.25197 53115.01 54017.327 53955.578 0.0045084495 -0.0034368377 0.14488919 0.53981096 0.31902236 566.34143
9500 1.0328238 -6.2632597 53287.675 53682.978 53769.692 0.0044595175 -0.0025931203 0.15416363 0.5298739 0.1804895 638.95665
10000 1.0741755 -6.2667785 53103.657 53319.569 53601.523 0.0059237675 -0.0019561182 0.16445664 0.93173079 0.10201096 724.85302
Loop time of 21.8398 on 4 procs for 9000 steps with 2123 atoms
90.3% CPU use with 4 MPI tasks x 1 OpenMP threads
# continue without adding more torque. rotation continues at fixed speed
unfix 4
run 5000
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Memory usage per processor = 2.77052 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
10000 1.0741755 -6.2667785 53103.657 53319.569 53601.523 0.0059237675 -0.0019561182 0.16445664 0.93173079 0.10201096 724.85302
10500 1.0588571 -6.2509381 52374.303 52131.544 55020.367 0.0048843769 -0.0018716797 0.15729531 0.62475047 0.091313217 680.65188
11000 1.0554911 -6.2471863 52803.345 52177.891 55200.756 0.0042073234 -0.0024283269 0.15742315 0.46735107 0.15384055 683.99392
11500 1.0559499 -6.2469955 54031.351 52919.728 54882.35 0.0046703444 -0.0016225764 0.15994353 0.58926908 0.06966232 701.99832
12000 1.0311805 -6.2224471 52812.51 52444.13 55356.101 0.0044986993 -0.0019225732 0.15672327 0.53441759 0.096924293 679.83334
12500 1.0423882 -6.2339087 52000.562 52043.013 55003.272 0.0038688875 -0.0022935053 0.1548654 0.38917977 0.13687746 659.57977
13000 1.0548857 -6.2465445 52196.499 52869.024 54622.553 0.0036650563 -0.0025542156 0.1590498 0.35056832 0.17245921 690.88895
13500 1.0443009 -6.2360149 51921.746 53124.078 54750.325 0.0052756473 -0.0011658069 0.15689119 0.72255483 0.036100621 673.83538
14000 1.0505583 -6.241923 51861.696 52153.234 54321.531 0.0037119391 -0.00045576703 0.15738082 0.35728798 0.0054167284 672.73745
14500 1.040343 -6.2316147 52035.588 51680.479 54443.305 0.0026177168 -0.0014795729 0.15428968 0.1782854 0.056567797 648.01978
15000 1.0404962 -6.2322338 52376.795 51327.453 54677.693 0.0025711787 -0.0021695312 0.15403509 0.17313044 0.12079571 648.66363
Loop time of 11.9695 on 4 procs for 5000 steps with 2123 atoms
Performance: 180458.440 tau/day, 417.728 timesteps/s
89.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.0313 | 8.4017 | 9.6932 | 35.5 | 70.19
Neigh | 0.97886 | 1.3633 | 1.7406 | 26.8 | 11.39
Comm | 0.34002 | 2.0227 | 3.7911 | 94.9 | 16.90
Output | 0.001198 | 0.0015522 | 0.002578 | 1.5 | 0.01
Modify | 0.12841 | 0.131 | 0.13336 | 0.5 | 1.09
Other | | 0.04924 | | | 0.41
Nlocal: 530.75 ave 534 max 529 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 1038 ave 1048 max 1029 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 60482.5 ave 72547 max 49124 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 241930
Ave neighs/atom = 113.957
Neighbor list builds = 555
Dangerous builds = 0
Total wall time: 0:00:44

3020
examples/PACKAGES/USER-MISC/agni/Al_jpc.agni Normal file
View File

File diff suppressed because it is too large Load Diff

197
examples/PACKAGES/USER-MISC/agni/adatom.data Normal file
View File

@ -0,0 +1,197 @@
Data File created from VASP POSCAR
181 atoms
1 atom types
0 17.121440767 xlo xhi
0 14.8276026536 ylo yhi
0 39.3197318979 zlo zhi
Masses
1 26.982
Atoms
1 1 0.0 1.64751140595 15.0
2 1 2.85357346116 1.64751140595 15.0
3 1 5.70714692232 1.64751140595 15.0
4 1 8.56072038348 1.64751140595 15.0
5 1 11.4142938446 1.64751140595 15.0
6 1 14.2678673058 1.64751140595 15.0
7 1 1.42678673058 4.11877851488 15.0
8 1 4.28036019174 4.11877851488 15.0
9 1 7.1339336529 4.11877851488 15.0
10 1 9.98750711406 4.11877851488 15.0
11 1 12.8410805752 4.11877851488 15.0
12 1 15.6946540364 4.11877851488 15.0
13 1 0.0 6.59004562381 15.0
14 1 2.85357346116 6.59004562381 15.0
15 1 5.70714692232 6.59004562381 15.0
16 1 8.56072038348 6.59004562381 15.0
17 1 11.4142938446 6.59004562381 15.0
18 1 14.2678673058 6.59004562381 15.0
19 1 1.42678673058 9.06131273274 15.0
20 1 4.28036019174 9.06131273274 15.0
21 1 7.1339336529 9.06131273274 15.0
22 1 9.98750711406 9.06131273274 15.0
23 1 12.8410805752 9.06131273274 15.0
24 1 15.6946540364 9.06131273274 15.0
25 1 0.0 11.5325798417 15.0
26 1 2.85357346116 11.5325798417 15.0
27 1 5.70714692232 11.5325798417 15.0
28 1 8.56072038348 11.5325798417 15.0
29 1 11.4142938446 11.5325798417 15.0
30 1 14.2678673058 11.5325798417 15.0
31 1 1.42678673058 14.0038469506 15.0
32 1 4.28036019174 14.0038469506 15.0
33 1 7.1339336529 14.0038469506 15.0
34 1 9.98750711406 14.0038469506 15.0
35 1 12.8410805752 14.0038469506 15.0
36 1 15.6946540364 14.0038469506 15.0
37 1 0.0 0.0 17.3299329745
38 1 2.85357346116 0.0 17.3299329745
39 1 5.70714692232 0.0 17.3299329745
40 1 8.56072038348 0.0 17.3299329745
41 1 11.4142938446 0.0 17.3299329745
42 1 14.2678673058 0.0 17.3299329745
43 1 1.42678673058 2.47126710893 17.3299329745
44 1 4.28036019174 2.47126710893 17.3299329745
45 1 7.1339336529 2.47126710893 17.3299329745
46 1 9.98750711406 2.47126710893 17.3299329745
47 1 12.8410805752 2.47126710893 17.3299329745
48 1 15.6946540364 2.47126710893 17.3299329745
49 1 0.0 4.94253421786 17.3299329745
50 1 2.85357346116 4.94253421786 17.3299329745
51 1 5.70714692232 4.94253421786 17.3299329745
52 1 8.56072038348 4.94253421786 17.3299329745
53 1 11.4142938446 4.94253421786 17.3299329745
54 1 14.2678673058 4.94253421786 17.3299329745
55 1 1.42678673058 7.41380132679 17.3299329745
56 1 4.28036019174 7.41380132679 17.3299329745
57 1 7.1339336529 7.41380132679 17.3299329745
58 1 9.98750711406 7.41380132679 17.3299329745
59 1 12.8410805752 7.41380132679 17.3299329745
60 1 15.6946540364 7.41380132679 17.3299329745
61 1 0.0 9.88506843572 17.3299329745
62 1 2.85357346116 9.88506843572 17.3299329745
63 1 5.70714692232 9.88506843572 17.3299329745
64 1 8.56072038348 9.88506843572 17.3299329745
65 1 11.4142938446 9.88506843572 17.3299329745
66 1 14.2678673058 9.88506843572 17.3299329745
67 1 1.42678673058 12.3563355446 17.3299329745
68 1 4.28036019174 12.3563355446 17.3299329745
69 1 7.1339336529 12.3563355446 17.3299329745
70 1 9.98750711406 12.3563355446 17.3299329745
71 1 12.8410805752 12.3563355446 17.3299329745
72 1 15.6946540364 12.3563355446 17.3299329745
73 1 1.42678673058 0.823755702976 19.6598659489
74 1 4.28036019174 0.823755702976 19.6598659489
75 1 7.1339336529 0.823755702976 19.6598659489
76 1 9.98750711406 0.823755702976 19.6598659489
77 1 12.8410805752 0.823755702976 19.6598659489
78 1 15.6946540364 0.823755702976 19.6598659489
79 1 0.0 3.29502281191 19.6598659489
80 1 2.85357346116 3.29502281191 19.6598659489
81 1 5.70714692232 3.29502281191 19.6598659489
82 1 8.56072038348 3.29502281191 19.6598659489
83 1 11.4142938446 3.29502281191 19.6598659489
84 1 14.2678673058 3.29502281191 19.6598659489
85 1 1.42678673058 5.76628992084 19.6598659489
86 1 4.28036019174 5.76628992084 19.6598659489
87 1 7.1339336529 5.76628992084 19.6598659489
88 1 9.98750711406 5.76628992084 19.6598659489
89 1 12.8410805752 5.76628992084 19.6598659489
90 1 15.6946540364 5.76628992084 19.6598659489
91 1 0.0 8.23755702976 19.6598659489
92 1 2.85357346116 8.23755702976 19.6598659489
93 1 5.70714692232 8.23755702976 19.6598659489
94 1 8.56072038348 8.23755702976 19.6598659489
95 1 11.4142938446 8.23755702976 19.6598659489
96 1 14.2678673058 8.23755702976 19.6598659489
97 1 1.42678673058 10.7088241387 19.6598659489
98 1 4.28036019174 10.7088241387 19.6598659489
99 1 7.1339336529 10.7088241387 19.6598659489
100 1 9.98750711406 10.7088241387 19.6598659489
101 1 12.8410805752 10.7088241387 19.6598659489
102 1 15.6946540364 10.7088241387 19.6598659489
103 1 0.0 13.1800912476 19.6598659489
104 1 2.85357346116 13.1800912476 19.6598659489
105 1 5.70714692232 13.1800912476 19.6598659489
106 1 8.56072038348 13.1800912476 19.6598659489
107 1 11.4142938446 13.1800912476 19.6598659489
108 1 14.2678673058 13.1800912476 19.6598659489
109 1 0.0 1.64751140595 21.9897989234
110 1 2.85357346116 1.64751140595 21.9897989234
111 1 5.70714692232 1.64751140595 21.9897989234
112 1 8.56072038348 1.64751140595 21.9897989234
113 1 11.4142938446 1.64751140595 21.9897989234
114 1 14.2678673058 1.64751140595 21.9897989234
115 1 1.42678673058 4.11877851488 21.9897989234
116 1 4.28036019174 4.11877851488 21.9897989234
117 1 7.1339336529 4.11877851488 21.9897989234
118 1 9.98750711406 4.11877851488 21.9897989234
119 1 12.8410805752 4.11877851488 21.9897989234
120 1 15.6946540364 4.11877851488 21.9897989234
121 1 0.0 6.59004562381 21.9897989234
122 1 2.85357346116 6.59004562381 21.9897989234
123 1 5.70714692232 6.59004562381 21.9897989234
124 1 8.56072038348 6.59004562381 21.9897989234
125 1 11.4142938446 6.59004562381 21.9897989234
126 1 14.2678673058 6.59004562381 21.9897989234
127 1 1.42678673058 9.06131273274 21.9897989234
128 1 4.28036019174 9.06131273274 21.9897989234
129 1 7.1339336529 9.06131273274 21.9897989234
130 1 9.98750711406 9.06131273274 21.9897989234
131 1 12.8410805752 9.06131273274 21.9897989234
132 1 15.6946540364 9.06131273274 21.9897989234
133 1 0.0 11.5325798417 21.9897989234
134 1 2.85357346116 11.5325798417 21.9897989234
135 1 5.70714692232 11.5325798417 21.9897989234
136 1 8.56072038348 11.5325798417 21.9897989234
137 1 11.4142938446 11.5325798417 21.9897989234
138 1 14.2678673058 11.5325798417 21.9897989234
139 1 1.42678673058 14.0038469506 21.9897989234
140 1 4.28036019174 14.0038469506 21.9897989234
141 1 7.1339336529 14.0038469506 21.9897989234
142 1 9.98750711406 14.0038469506 21.9897989234
143 1 12.8410805752 14.0038469506 21.9897989234
144 1 15.6946540364 14.0038469506 21.9897989234
145 1 0.0 0.0 24.3197318979
146 1 2.85357346116 0.0 24.3197318979
147 1 5.70714692232 0.0 24.3197318979
148 1 8.56072038348 0.0 24.3197318979
149 1 11.4142938446 0.0 24.3197318979
150 1 14.2678673058 0.0 24.3197318979
151 1 1.42678673058 2.47126710893 24.3197318979
152 1 4.28036019174 2.47126710893 24.3197318979
153 1 7.1339336529 2.47126710893 24.3197318979
154 1 9.98750711406 2.47126710893 24.3197318979
155 1 12.8410805752 2.47126710893 24.3197318979
156 1 15.6946540364 2.47126710893 24.3197318979
157 1 0.0 4.94253421786 24.3197318979
158 1 2.85357346116 4.94253421786 24.3197318979
159 1 5.70714692232 4.94253421786 24.3197318979
160 1 8.56072038348 4.94253421786 24.3197318979
161 1 11.4142938446 4.94253421786 24.3197318979
162 1 14.2678673058 4.94253421786 24.3197318979
163 1 1.42678673058 7.41380132679 24.3197318979
164 1 4.28036019174 7.41380132679 24.3197318979
165 1 7.1339336529 7.41380132679 24.3197318979
166 1 9.98750711406 7.41380132679 24.3197318979
167 1 12.8410805752 7.41380132679 24.3197318979
168 1 15.6946540364 7.41380132679 24.3197318979
169 1 0.0 9.88506843572 24.3197318979
170 1 2.85357346116 9.88506843572 24.3197318979
171 1 5.70714692232 9.88506843572 24.3197318979
172 1 8.56072038348 9.88506843572 24.3197318979
173 1 11.4142938446 9.88506843572 24.3197318979
174 1 14.2678673058 9.88506843572 24.3197318979
175 1 1.42678673058 12.3563355446 24.3197318979
176 1 4.28036019174 12.3563355446 24.3197318979
177 1 7.1339336529 12.3563355446 24.3197318979
178 1 9.98750711406 12.3563355446 24.3197318979
179 1 12.8410805752 12.3563355446 24.3197318979
180 1 15.6946540364 12.3563355446 24.3197318979
181 1 7.1339336529 4.11877851488 26.7197318979

23
examples/PACKAGES/USER-MISC/agni/in.adatom Normal file
View File

@ -0,0 +1,23 @@
processors * * 1
units metal
boundary p p f
read_data adatom.data
pair_style agni
pair_coeff * * Al_jpc.agni Al
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 500 12345
fix 1 all nvt temp 250 250 0.2
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000

23
examples/PACKAGES/USER-MISC/agni/in.vacancy Normal file
View File

@ -0,0 +1,23 @@
units metal
boundary p p p
read_data vacancy.data
pair_style agni
pair_coeff * * Al_jpc.agni Al
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 1000 12345
fix 1 all nvt temp 900 900 200
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke etotal temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000

92
examples/PACKAGES/USER-MISC/agni/log.20Jan21.adatom.g++.1 Normal file
View File

@ -0,0 +1,92 @@
LAMMPS (24 Dec 2020)
using 1 OpenMP thread(s) per MPI task
processors * * 1
units metal
boundary p p f
read_data adatom.data
Reading data file ...
orthogonal box = (0.0000000 0.0000000 0.0000000) to (17.121441 14.827603 39.319732)
1 by 1 by 1 MPI processor grid
reading atoms ...
181 atoms
read_data CPU = 0.002 seconds
pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading agni potential file Al_jpc.agni with DATE: 2017-02-24
WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 500 12345
fix 1 all nvt temp 250 250 0.2
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15, bins = 5 4 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair agni, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.072 | 3.072 | 3.072 Mbytes
Step KinEng Temp
0 11.633413 500
100 4.6059941 197.96401
200 7.3700156 316.76068
300 6.0443915 259.78582
400 6.163119 264.88869
500 6.2647284 269.25582
600 5.2732533 226.64257
700 5.651448 242.89725
800 6.5572404 281.82788
900 6.0576743 260.35671
1000 6.5622234 282.04205
Loop time of 16.4158 on 1 procs for 1000 steps with 181 atoms
Performance: 2.632 ns/day, 9.120 hours/ns, 60.917 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 16.395 | 16.395 | 16.395 | 0.0 | 99.88
Neigh | 0.013275 | 0.013275 | 0.013275 | 0.0 | 0.08
Comm | 0.0023484 | 0.0023484 | 0.0023484 | 0.0 | 0.01
Output | 0.00014842 | 0.00014842 | 0.00014842 | 0.0 | 0.00
Modify | 0.0035522 | 0.0035522 | 0.0035522 | 0.0 | 0.02
Other | | 0.001173 | | | 0.01
Nlocal: 181.000 ave 181 max 181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 563.000 ave 563 max 563 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 19484.0 ave 19484 max 19484 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 19484
Ave neighs/atom = 107.64641
Neighbor list builds = 33
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:16

92
examples/PACKAGES/USER-MISC/agni/log.20Jan21.adatom.g++.4 Normal file
View File

@ -0,0 +1,92 @@
LAMMPS (24 Dec 2020)
using 1 OpenMP thread(s) per MPI task
processors * * 1
units metal
boundary p p f
read_data adatom.data
Reading data file ...
orthogonal box = (0.0000000 0.0000000 0.0000000) to (17.121441 14.827603 39.319732)
2 by 2 by 1 MPI processor grid
reading atoms ...
181 atoms
read_data CPU = 0.001 seconds
pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading agni potential file Al_jpc.agni with DATE: 2017-02-24
WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 500 12345
fix 1 all nvt temp 250 250 0.2
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15, bins = 5 4 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair agni, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.063 | 3.063 | 3.063 Mbytes
Step KinEng Temp
0 11.633413 500
100 4.6059939 197.964
200 7.3700154 316.76067
300 6.0443914 259.78582
400 6.1631193 264.8887
500 6.2647281 269.25581
600 5.273254 226.6426
700 5.6514484 242.89726
800 6.5572409 281.82791
900 6.0576737 260.35668
1000 6.5622233 282.04205
Loop time of 4.67437 on 4 procs for 1000 steps with 181 atoms
Performance: 9.242 ns/day, 2.597 hours/ns, 213.933 timesteps/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.0668 | 4.2058 | 4.4078 | 7.1 | 89.98
Neigh | 0.0033048 | 0.0033794 | 0.0034381 | 0.1 | 0.07
Comm | 0.2547 | 0.45656 | 0.59576 | 21.5 | 9.77
Output | 9.8817e-05 | 0.00035464 | 0.001121 | 0.0 | 0.01
Modify | 0.0059429 | 0.0060754 | 0.0061966 | 0.2 | 0.13
Other | | 0.002172 | | | 0.05
Nlocal: 45.2500 ave 52 max 40 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Nghost: 376.500 ave 382 max 366 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Neighs: 0.00000 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 4871.00 ave 5578 max 4374 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 19484
Ave neighs/atom = 107.64641
Neighbor list builds = 33
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

92
examples/PACKAGES/USER-MISC/agni/log.20Jan21.vacancy.g++.1 Normal file
View File

@ -0,0 +1,92 @@
LAMMPS (24 Dec 2020)
using 1 OpenMP thread(s) per MPI task
units metal
boundary p p p
read_data vacancy.data
Reading data file ...
orthogonal box = (0.0000000 0.0000000 0.0000000) to (8.0711250 8.0711250 8.0711250)
1 by 1 by 1 MPI processor grid
reading atoms ...
31 atoms
read_data CPU = 0.002 seconds
pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading agni potential file Al_jpc.agni with DATE: 2017-02-24
WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 1000 12345
fix 1 all nvt temp 900 900 200
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke etotal temp
dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair agni, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.241 | 4.241 | 4.241 Mbytes
Step KinEng TotEng Temp
0 3.8778043 3.8778043 1000
100 2.9986261 2.9986261 773.27936
200 3.6860313 3.6860313 950.54598
300 3.8133153 3.8133153 983.3697
400 3.7330285 3.7330285 962.6655
500 3.5875467 3.5875467 925.14897
600 3.533152 3.533152 911.12178
700 2.6509457 2.6509457 683.62028
800 3.376349 3.376349 870.68576
900 3.9036736 3.9036736 1006.6711
1000 3.0884833 3.0884833 796.45156
Loop time of 2.92678 on 1 procs for 1000 steps with 31 atoms
Performance: 14.760 ns/day, 1.626 hours/ns, 341.673 timesteps/s
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.9144 | 2.9144 | 2.9144 | 0.0 | 99.58
Neigh | 0.0068263 | 0.0068263 | 0.0068263 | 0.0 | 0.23
Comm | 0.0029868 | 0.0029868 | 0.0029868 | 0.0 | 0.10
Output | 0.00050202 | 0.00050202 | 0.00050202 | 0.0 | 0.02
Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.05
Other | | 0.0007672 | | | 0.03
Nlocal: 31.0000 ave 31 max 31 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 869.000 ave 869 max 869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 4360.00 ave 4360 max 4360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4360
Ave neighs/atom = 140.64516
Neighbor list builds = 53
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

92
examples/PACKAGES/USER-MISC/agni/log.20Jan21.vacancy.g++.4 Normal file
View File

@ -0,0 +1,92 @@
LAMMPS (24 Dec 2020)
using 1 OpenMP thread(s) per MPI task
units metal
boundary p p p
read_data vacancy.data
Reading data file ...
orthogonal box = (0.0000000 0.0000000 0.0000000) to (8.0711250 8.0711250 8.0711250)
1 by 2 by 2 MPI processor grid
reading atoms ...
31 atoms
read_data CPU = 0.001 seconds
pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading agni potential file Al_jpc.agni with DATE: 2017-02-24
WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 1000 12345
fix 1 all nvt temp 900 900 200
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke etotal temp
dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair agni, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step KinEng TotEng Temp
0 3.8778043 3.8778043 1000
100 2.9986264 2.9986264 773.27944
200 3.6860316 3.6860316 950.54606
300 3.8133152 3.8133152 983.36966
400 3.7330288 3.7330288 962.66559
500 3.5875468 3.5875468 925.149
600 3.5331519 3.5331519 911.12176
700 2.6509452 2.6509452 683.62015
800 3.3763492 3.3763492 870.68579
900 3.9036736 3.9036736 1006.6711
1000 3.0884821 3.0884821 796.45125
Loop time of 0.91769 on 4 procs for 1000 steps with 31 atoms
Performance: 47.075 ns/day, 0.510 hours/ns, 1089.693 timesteps/s
95.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.67405 | 0.76047 | 0.81748 | 6.1 | 82.87
Neigh | 0.0015411 | 0.001691 | 0.001774 | 0.2 | 0.18
Comm | 0.091364 | 0.14959 | 0.23513 | 13.8 | 16.30
Output | 0.00027996 | 0.00040391 | 0.00075917 | 0.0 | 0.04
Modify | 0.0028397 | 0.0039247 | 0.0050072 | 1.7 | 0.43
Other | | 0.001611 | | | 0.18
Nlocal: 7.75000 ave 8 max 7 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 617.250 ave 621 max 612 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0.00000 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1090.00 ave 1131 max 993 min
Histogram: 1 0 0 0 0 0 0 0 1 2
Total # of neighbors = 4360
Ave neighs/atom = 140.64516
Neighbor list builds = 53
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:00

46
examples/PACKAGES/USER-MISC/agni/vacancy.data Normal file
View File

@ -0,0 +1,46 @@
Data File created from VASP POSCAR
31 atoms
1 atom types
0 8.071125 xlo xhi
0 8.071125 ylo yhi
0 8.071125 zlo zhi
Masses
1 26.9815
Atoms
1 1 8.05711986217 3.20498589607 7.09652861184
2 1 8.05262255028 3.62006786258 3.16719841667
3 1 2.08891866821 1.38430927213 3.14852514324
4 1 4.25446836692 3.27689661974 3.35678388118
5 1 7.92524269451 7.20500664579 3.03232792051
6 1 6.04056771113 7.24499020906 1.11223380379
7 1 2.32585852889 5.29910389395 7.31500292009
8 1 2.09613190567 1.27658214906 7.44277603054
9 1 3.96852985867 7.2805082905 3.37568009522
10 1 0.0773420461671 1.29964047903 5.27451616984
11 1 7.96501442334 1.24471347504 1.17853896176
12 1 2.13035246804 5.36148411996 3.3817805118
13 1 2.06211525033 7.25482811482 1.52039033766
14 1 3.99735704234 7.4099829467 7.05753768668
15 1 3.84113228596 5.1855444403 1.41642147402
16 1 0.231862769544 5.38528175164 5.51171817022
17 1 0.12718452785 5.35814065671 1.11669573581
18 1 8.05303937039 7.38861123542 7.41398359808
19 1 1.88506066609 3.17578974033 1.20929473631
20 1 4.33739926831 1.37976783613 5.28141762358
21 1 2.23200994743 3.12419127088 5.36881641316
22 1 6.22871004896 1.34968648416 7.24032447626
23 1 6.08380394159 1.16222146146 3.30535465675
24 1 6.16629028099 5.22806528503 3.7675179617
25 1 4.30194966153 1.14526017671 1.45054175732
26 1 6.24221620153 5.05377575942 7.17573714759
27 1 3.92820642281 2.9627641757 7.71515743722
28 1 4.33686872315 4.73096617728 5.57649231331
29 1 6.05033104136 3.51389714904 1.34127903322
30 1 6.27311587476 7.19257797516 5.46814369382
31 1 1.81274009101 7.47392095028 5.35484578074

708
examples/PACKAGES/USER-MISC/basal/almg.liu Normal file
View File

@ -0,0 +1,708 @@
Potential generateE by PoCo (FE) on 95/12/05 at 18.12.57
Traj. : Alrich |14k |L12 |14k |14k |14k |gb_bulk|gb_cs l|gb_bulk
Magnesium (Z= 12)Aluminum (Z= 13)
2 Mg Al
500 .4008016032064128E-02 500 .1338677354709419E-01 .6680000000000000E+01
12 24.305 3.1960 1
.0000000000000000E+00 -.1547368859764333E-01 -.3032396799910879E-01 -.4456462994621142E-01 -.5820936667742384E-01
-.7127203557902775E-01 -.8376646890043254E-01 -.9570640270088455E-01 -.1071056156601249E+00 -.1179779749133298E+00
-.1283372547186919E+00 -.1381971662930666E+00 -.1475716060355697E+00 -.1564743656880163E+00 -.1649191455285195E+00
-.1729198203178187E+00 -.1804901968912252E+00 -.1876440114171499E+00 -.1943950758107432E+00 -.2007572238626076E+00
-.2067442220096243E+00 -.2123704319708138E+00 -.2176527907331282E+00 -.2226088110271267E+00 -.2272559379529002E+00
-.2316117622262560E+00 -.2356937972160254E+00 -.2395195149949609E+00 -.2431064617734306E+00 -.2464721678176484E+00
-.2496341269403667E+00 -.2526098532180232E+00 -.2554168873107618E+00 -.2580727376324883E+00 -.2605949004034043E+00
-.2630009195387367E+00 -.2653083084073170E+00 -.2675345671729449E+00 -.2696972283449438E+00 -.2718138077995247E+00
-.2739018173700161E+00 -.2759787775727539E+00 -.2780622046074082E+00 -.2801696148379883E+00 -.2823185310655381E+00
-.2845264626743384E+00 -.2868109234202327E+00 -.2891894526666670E+00 -.2916792229840668E+00 -.2942890742765337E+00
-.2970189556949208E+00 -.2998683465944073E+00 -.3028367321693490E+00 -.3059236179162901E+00 -.3091284994351378E+00
-.3124508539621600E+00 -.3158901789139827E+00 -.3194459857217973E+00 -.3231177438705057E+00 -.3269049462191753E+00
-.3308071096699249E+00 -.3348237061099251E+00 -.3389542250826057E+00 -.3431981754950597E+00 -.3475550448959572E+00
-.3520243151622545E+00 -.3566054874127405E+00 -.3612980644441411E+00 -.3661015206736606E+00 -.3710153496385065E+00
-.3760390689700157E+00 -.3811721458323630E+00 -.3864140730846158E+00 -.3917643626891200E+00 -.3972224948539009E+00
-.4027879557413065E+00 -.4084585501873081E+00 -.4142244235182448E+00 -.4200735563903937E+00 -.4259939456925235E+00
-.4319735917549864E+00 -.4380004749181696E+00 -.4440625896311197E+00 -.4501479327033579E+00 -.4562444910582798E+00
-.4623402585224768E+00 -.4684232259592085E+00 -.4744813844065739E+00 -.4805027295227225E+00 -.4864752511183877E+00
-.4923869345589013E+00 -.4982257822277060E+00 -.5039797877767447E+00 -.5096369211111109E+00 -.5151851962332762E+00
-.5206126075922874E+00 -.5259071236590520E+00 -.5310567511352826E+00 -.5360494924078673E+00 -.5408733217985743E+00
-.5455162265295749E+00 -.5499662226164374E+00 -.5542112951255268E+00 -.5582396946167317E+00 -.5620485176810415E+00
-.5656449097421957E+00 -.5690365324090585E+00 -.5722311303325543E+00 -.5752364123809072E+00 -.5780600569306997E+00
-.5807097800883440E+00 -.5831933024988577E+00 -.5855183161662958E+00 -.5876925149330507E+00 -.5897236280806873E+00
-.5916193581004875E+00 -.5933873828513151E+00 -.5950354371110368E+00 -.5965712246843743E+00 -.5980024318277776E+00
-.5993367775745465E+00 -.6005819717629436E+00 -.6017457098470786E+00 -.6028356974558570E+00 -.6038596486342759E+00
-.6048252648938588E+00 -.6057402447396086E+00 -.6066123032830115E+00 -.6074491443287888E+00 -.6082584674104420E+00
-.6090479836937909E+00 -.6098243647538799E+00 -.6105892103695054E+00 -.6113425675273653E+00 -.6120844831243445E+00
-.6128150021000532E+00 -.6135341694317403E+00 -.6142420327785513E+00 -.6149386378533706E+00 -.6156240281166024E+00
-.6162982519709623E+00 -.6169613552677501E+00 -.6176133818364137E+00 -.6182543789560399E+00 -.6188843930940982E+00
-.6195034688456361E+00 -.6201116519882460E+00 -.6207089897252923E+00 -.6212955273987318E+00 -.6218713093220430E+00
-.6224363834157945E+00 -.6229907955312867E+00 -.6235345892118926E+00 -.6240678124200670E+00 -.6245905112259861E+00
-.6251027299122575E+00 -.6256045149925719E+00 -.6260959132466352E+00 -.6265769680448862E+00 -.6270476654767999E+00
-.6275079228163667E+00 -.6279576511321026E+00 -.6283967593913246E+00 -.6288251611797151E+00 -.6292427677187123E+00
-.6296494881954283E+00 -.6300452352396744E+00 -.6304299206560430E+00 -.6308034543463944E+00 -.6311657474535278E+00
-.6315167125542993E+00 -.6318562603015062E+00 -.6321843002785585E+00 -.6325007458707648E+00 -.6328055082995627E+00
-.6330984961720501E+00 -.6333796230627224E+00 -.6336488004115025E+00 -.6339059375912852E+00 -.6341509465874559E+00
-.6343837396632495E+00 -.6346042269935477E+00 -.6348123189022479E+00 -.6350079285120870E+00 -.6351909668361203E+00
-.6353613424643820E+00 -.6355190115743349E+00 -.6356641533601173E+00 -.6357970201553094E+00 -.6359178683441654E+00
-.6360269532004750E+00 -.6361245280213970E+00 -.6362108475399688E+00 -.6362861677731037E+00 -.6363507428222561E+00
-.6364048259768421E+00 -.6364486738931004E+00 -.6364825412124816E+00 -.6365066804698820E+00 -.6365213483755620E+00
-.6365267997314743E+00 -.6365232878341857E+00 -.6365110680355854E+00 -.6364903957343271E+00 -.6364615248848499E+00
-.6364247096882677E+00 -.6363802060361368E+00 -.6363282684369715E+00 -.6362691501487057E+00 -.6362031074520005E+00
-.6361303949883063E+00 -.6360512662319963E+00 -.6359659767970147E+00 -.6358747688838690E+00 -.6357773530431664E+00
-.6356727297264813E+00 -.6355598506644271E+00 -.6354376663105299E+00 -.6353051259973810E+00 -.6351611824570447E+00
-.6350047866974807E+00 -.6348348864578394E+00 -.6346504353141741E+00 -.6344503844694626E+00 -.6342336821603086E+00
-.6339992802882672E+00 -.6337461312333612E+00 -.6334731841572405E+00 -.6331793884317763E+00 -.6328636980416289E+00
-.6325250635010877E+00 -.6321624307971535E+00 -.6317747559467177E+00 -.6313609899577400E+00 -.6309200784368508E+00
-.6304509760010797E+00 -.6299526349449481E+00 -.6294240024033205E+00 -.6288640292571671E+00 -.6282716700088349E+00
-.6276458737490147E+00 -.6269856147642578E+00 -.6262900420519765E+00 -.6255583579503520E+00 -.6247897563373357E+00
-.6239834473392606E+00 -.6231386338363170E+00 -.6222545118910590E+00 -.6213302867439024E+00 -.6203651639763524E+00
-.6193583421606756E+00 -.6183090210011501E+00 -.6172164091057061E+00 -.6160797078814334E+00 -.6148981108462517E+00
-.6136708299596259E+00 -.6123970676445462E+00 -.6110760170144547E+00 -.6097068872733598E+00 -.6082888829882857E+00
-.6068212002410074E+00 -.6053030417821557E+00 -.6037336156637997E+00 -.6021121212611573E+00 -.6004377542212616E+00
-.5987097264063361E+00 -.5969272402393712E+00 -.5950894853259252E+00 -.5931956759511428E+00 -.5912450151087956E+00
-.5892366958313947E+00 -.5871699250334675E+00 -.5850439096524508E+00 -.5828578464729177E+00 -.5806109343885586E+00
-.5783023846055843E+00 -.5759313979857424E+00 -.5734971647516637E+00 -.5709989007034445E+00 -.5684358082640749E+00
-.5658070768580306E+00 -.5631370091226658E+00 -.5604663544331323E+00 -.5577956997436004E+00 -.5551250450540632E+00
-.5524543903645385E+00 -.5497837356749995E+00 -.5471130809854606E+00 -.5444424262959447E+00 -.5417717716064058E+00
-.5391011169168668E+00 -.5364304622273562E+00 -.5337598075378120E+00 -.5310891528482731E+00 -.5284184981587341E+00
-.5257478434691951E+00 -.5230771887797077E+00 -.5204065340901688E+00 -.5177358794006298E+00 -.5150652247110908E+00
-.5123945700215465E+00 -.5097239153320076E+00 -.5070532606425255E+00 -.5043826059529866E+00 -.5017119512634423E+00
-.4990412965739033E+00 -.4963706418844212E+00 -.4936999871948254E+00 -.4910293325053380E+00 -.4883586778157422E+00
-.4856880231262600E+00 -.4830173684366642E+00 -.4803467137471768E+00 -.4776760590576947E+00 -.4750054043680989E+00
-.4723347496786168E+00 -.4696640949890157E+00 -.4669934402995335E+00 -.4643227856099377E+00 -.4616521309204557E+00
-.4589814762309682E+00 -.4563108215413724E+00 -.4536401668518903E+00 -.4509695121622945E+00 -.4482988574728071E+00
-.4456282027833249E+00 -.4429575480937291E+00 -.4402868934042470E+00 -.4376162387146459E+00 -.4349455840251638E+00
-.4322749293355680E+00 -.4296042746460859E+00 -.4269336199565985E+00 -.4242629652671110E+00 -.4215923105775152E+00
-.4189216558879194E+00 -.4162510011984320E+00 -.4135803465088362E+00 -.4109096918194678E+00 -.4082390371298720E+00
-.4055683824403846E+00 -.4028977277507887E+00 -.4002270730611929E+00 -.3975564183715971E+00 -.3948857636821097E+00
-.3922151089927413E+00 -.3895444543031455E+00 -.3868737996135497E+00 -.3842031449240623E+00 -.3815324902344664E+00
-.3788618355448706E+00 -.3761911808555022E+00 -.3735205261660148E+00 -.3708498714764190E+00 -.3681792167868232E+00
-.3655085620972274E+00 -.3628379074077400E+00 -.3601672527181441E+00 -.3574965980287757E+00 -.3548259433391799E+00
-.3521552886496925E+00 -.3494846339600967E+00 -.3468139792705009E+00 -.3441433245811324E+00 -.3414726698915367E+00
-.3388020152020492E+00 -.3361313605124535E+00 -.3334607058228576E+00 -.3307900511334892E+00 -.3281193964437744E+00
-.3254487417544060E+00 -.3227780870648101E+00 -.3201074323752144E+00 -.3174367776857269E+00 -.3147661229961312E+00
-.3120954683067627E+00 -.3094248136171669E+00 -.3067541589276795E+00 -.3040835042380837E+00 -.3014128495484879E+00
-.2987421948591195E+00 -.2960715401694047E+00 -.2934008854798089E+00 -.2907302307902130E+00 -.2880595761008340E+00
-.2853889214112382E+00 -.2827182667216424E+00 -.2800476120325013E+00 -.2773769573427866E+00 -.2747063026531907E+00
-.2720356479635949E+00 -.2693649932739992E+00 -.2666943385848581E+00 -.2640236838951433E+00 -.2613530292055475E+00
-.2586823745159517E+00 -.2560117198263559E+00 -.2533410651370958E+00 -.2506704104475000E+00 -.2479997557579042E+00
-.2453291010683084E+00 -.2426584463790484E+00 -.2399877916894526E+00 -.2373171369998568E+00 -.2346464823102609E+00
-.2319758276205462E+00 -.2293051729314051E+00 -.2266345182418093E+00 -.2239638635522135E+00 -.2212932088624987E+00
-.2186225541729029E+00 -.2159518994837618E+00 -.2132812447941660E+00 -.2106105901044512E+00 -.2079399354148554E+00
-.2052692807252596E+00 -.2025986260356638E+00 -.1999279713464038E+00 -.1972573166568080E+00 -.1945866619672122E+00
-.1919160072776164E+00 -.1892453525883563E+00 -.1865746978987605E+00 -.1839040432091647E+00 -.1812333885195689E+00
-.1785627338303089E+00 -.1758920791407131E+00 -.1732214244511173E+00 -.1705507697615214E+00 -.1678801150718067E+00
-.1652094603822108E+00 -.1625388056930698E+00 -.1598681510034740E+00 -.1571974963137592E+00 -.1545268416241634E+00
-.1518561869345676E+00 -.1491855322453075E+00 -.1465148775555928E+00 -.1438442228659970E+00 -.1411735681768559E+00
-.1385029134872601E+00 -.1358322587975453E+00 -.1331616041079495E+00 -.1304909494183537E+00 -.1278202947292126E+00
-.1251496400394978E+00 -.1224789853499020E+00 -.1198083306603062E+00 -.1171376759707104E+00 -.1144670212814504E+00
-.1117963665918546E+00 -.1091257119022588E+00 -.1064550572126630E+00 -.1037844025234029E+00 -.1011137478338071E+00
-.9844309314421130E-01 -.9577243845461550E-01 -.9310178376490071E-01 -.9043112907575965E-01 -.8776047438616384E-01
-.8508981969644906E-01 -.8241916500697224E-01 -.7974851031725745E-01 -.7707785562799740E-01 -.7440720093852059E-01
-.7173654624880579E-01 -.6906589155932898E-01 -.6639523686961418E-01 -.6372458218035414E-01 -.6105392749087732E-01
-.5838327280116253E-01 -.5571261811144773E-01 -.5304196342197092E-01 -.5037130873271087E-01 -.4770065404323406E-01
-.4502999935351926E-01 -.4235934466380447E-01 -.3968868997432765E-01 -.3701803528506761E-01 -.3434738059535282E-01
-.3167672590587600E-01 -.2900607121616121E-01 -.2633541652668439E-01 -.2366476183742434E-01 -.2099410714816430E-01
-.1832345245823274E-01 -.1565279776897269E-01 -.1298214307880315E-01 -.1031148838954310E-01 -.7640833699611542E-02
-.4970179010351496E-02 -.2299524321091450E-02 .3711303688401130E-03 .3041785058100159E-02 .5712439748031721E-02
.8383094437291768E-02 .1105374912655181E-01 .1372440381648338E-01 .1639505850574342E-01 .1906571319500347E-01
.4148954181838056E+00 .4129769235640703E+00 .4110584289442977E+00 .4091399343247897E+00 .4072214397050358E+00
.4053029450853955E+00 .4033844504657739E+00 .4014659558460200E+00 .3995474612263797E+00 .3976289666067581E+00
.3957104719870041E+00 .3937919773673825E+00 .3918734827477422E+00 .3899549881279882E+00 .3880364935083480E+00
.3861179988887263E+00 .3841995042690861E+00 .3822810096493415E+00 .3803625150297012E+00 .3784440204100702E+00
.3765255257903163E+00 .3746070311706853E+00 .3726885365510544E+00 .3707700419313004E+00 .3688515473116695E+00
.3669330526920292E+00 .3650145580723890E+00 .3630960634526537E+00 .3611775688330227E+00 .3592590742133824E+00
.3573405795936285E+00 .3554220849740068E+00 .3535035903543666E+00 .3515850957346126E+00 .3496666011149817E+00
.3477481064953414E+00 .3458296118755968E+00 .3439111172559658E+00 .3419926226363349E+00 .3400741280166946E+00
.3381556333969407E+00 .3362371387773190E+00 .3343186441576788E+00 .3324001495379248E+00 .3304816549182938E+00
.3285631602986722E+00 .3266446656789090E+00 .3247261710592780E+00 .3228076764396471E+00 .3208891818200068E+00
.3189706872002622E+00 .3170521925806312E+00 .3151336979609909E+00 .3132152033412370E+00 .3112967087216060E+00
.3093782141019844E+00 .3074597194822304E+00 .3055412248625902E+00 .3036227302429592E+00 .3017042356232053E+00
.2997857410035744E+00 .2978672463839434E+00 .2959487517643031E+00 .2940302571445492E+00 .2921117625249275E+00
.2901932679052966E+00 .2882747732855426E+00 .2863562786659024E+00 .2844377840462714E+00 .2825192894265268E+00
.2806007948068865E+00 .2786823001872556E+00 .2767638055676153E+00 .2748453109478614E+00 .2729268163282397E+00
.2710083217085995E+00 .2690898270888548E+00 .2671713324692145E+00 .2652528378495929E+00 .2633343432298390E+00
.2614158486101987E+00 .2594973539905109E+00 .2575788593708707E+00 .2556603647511922E+00 .2537418701315519E+00
.2518233755118641E+00 .2499048808921670E+00 .2479863862725314E+00 .2460678916528436E+00 .2441493970332080E+00
.2422309024135202E+00 .2403124077938278E+00 .2383939131741875E+00 .2364754185544997E+00 .2345569239348641E+00
.2326384293151763E+00 .2307199346954839E+00 .2288014400758436E+00 .2268829454561604E+00 .2249644508364634E+00
.2230459562168324E+00 .2211274615971399E+00 .2192089669774997E+00 .2172904723578165E+00 .2153719777381194E+00
.2134534831184931E+00 .2115349884987960E+00 .2096164938791558E+00 .2076979992594726E+00 .2057795046397755E+00
.2038610100201492E+00 .2019425154004521E+00 .2000240207807690E+00 .1981055261611287E+00 .1961870315414316E+00
.1942685369218053E+00 .1923500423021082E+00 .1904315476824251E+00 .1885130530627848E+00 .1865945584431161E+00
.1846760638234330E+00 .1827575692037643E+00 .1808390745841096E+00 .1789205799644409E+00 .1770020853447461E+00
.1750835907250891E+00 .1731650961054227E+00 .1712466014857657E+00 .1693281068660709E+00 .1674096122464022E+00
.1654911176267452E+00 .1635726230070788E+00 .1616541283873933E+00 .1597356337677270E+00 .1578171391480606E+00
.1558986445284036E+00 .1539801499087349E+00 .1520616552890494E+00 .1501431606693973E+00 .1482246660497167E+00
.1463061714300455E+00 .1443876768103780E+00 .1424691821907067E+00 .1405506875710403E+00 .1386321929513728E+00
.1367136983317016E+00 .1347952037120352E+00 .1328767090923640E+00 .1309582144726970E+00 .1290397198530258E+00
.1271212252333626E+00 .1252027306136919E+00 .1232842359940206E+00 .1213657413743526E+00 .1194472467546829E+00
.1175287521350134E+00 .1156102575153444E+00 .1136972679956312E+00 .1118150603298964E+00 .1099665157343397E+00
.1081513258487967E+00 .1063691874627160E+00 .1046197950108102E+00 .1029028416060286E+00 .1012180253190598E+00
.9956503790711078E-01 .9794357490639093E-01 .9635333251099759E-01 .9479400303531131E-01 .9326528355053416E-01
.9176686765059910E-01 .9029844915856559E-01 .8885972585810493E-01 .8745038934993404E-01 .8607013579067398E-01
.8471866044117296E-01 .8339565622107221E-01 .8210082041404344E-01 .8083384591180801E-01 .7959442740139065E-01
.7838226164074377E-01 .7719704088207985E-01 .7603846154072452E-01 .7490621808284463E-01 .7380000396405817E-01
.7271951661122278E-01 .7166444835241585E-01 .7063448768310270E-01 .6962926747503509E-01 .6864839035695544E-01
.6769146252325435E-01 .6675808739583006E-01 .6584786865020441E-01 .6496041294437392E-01 .6409532223765396E-01
.6325220197515347E-01 .6243065686703791E-01 .6163028992108330E-01 .6085070738216229E-01 .6009151221182269E-01
.5935230875559364E-01 .5863270279180736E-01 .5793229689930472E-01 .5725069663360378E-01 .5658750612466508E-01
.5594232885006043E-01 .5531477101534201E-01 .5470443530131189E-01 .5411092654390186E-01 .5353384982138470E-01
.5297280824232422E-01 .5242740738284529E-01 .5189725097230832E-01 .5138194295826008E-01 .5088108914718503E-01
.5039429238868930E-01 .4992115773952076E-01 .4946128975749754E-01 .4901429199110408E-01 .4857976994726959E-01
.4815732713435924E-01 .4774656793057191E-01 .4734709750208303E-01 .4695851919834658E-01 .4658043806684191E-01
.4621245832453751E-01 .4585418387003599E-01 .4550522005126834E-01 .4516517033520945E-01 .4483363935110549E-01
.4451023180442765E-01 .4419455145467532E-01 .4388620325025697E-01 .4358479124689627E-01 .4328991964526387E-01
.4300119341923316E-01 .4271821629925063E-01 .4244059294425245E-01 .4216792777861050E-01 .4189982488206717E-01
.4163588901415758E-01 .4137572424896543E-01 .4111893497845826E-01 .4086512577555570E-01 .4061390075087437E-01
.4036486443440439E-01 .4011762114902324E-01 .3987177520498952E-01 .3962700339152029E-01 .3938326293634321E-01
.3914057931733088E-01 .3889897802974161E-01 .3865848443925948E-01 .3841912408195889E-01 .3818092236001724E-01
.3794390468976971E-01 .3770809663831605E-01 .3747352352865576E-01 .3724021087093059E-01 .3700818413271094E-01
.3677746868196572E-01 .3654809008980406E-01 .3632007371145213E-01 .3609344499670974E-01 .3586822949269864E-01
.3564445252084816E-01 .3542213962247993E-01 .3520131622592292E-01 .3498200770720762E-01 .3476423967825464E-01
.3454803743578546E-01 .3433342647461800E-01 .3412043231034245E-01 .3390908026859484E-01 .3369939592765326E-01
.3349140466505192E-01 .3328513188449257E-01 .3308060320298503E-01 .3287784388869164E-01 .3267687947916881E-01
.3247773544692188E-01 .3228043712757016E-01 .3208501014212498E-01 .3189147980577237E-01 .3169987157107564E-01
.3151021101966963E-01 .3132252342584506E-01 .3113683436603663E-01 .3095316925811132E-01 .3077155345344851E-01
.3059201262156951E-01 .3041457200375863E-01 .3023925711299428E-01 .3006609348398284E-01 .2989510640292010E-01
.2972632149089582E-01 .2955976409958519E-01 .2939545962127225E-01 .2923343372166123E-01 .2907371161468510E-01
.2891631886592289E-01 .2876128095159904E-01 .2860862317559117E-01 .2845837120942080E-01 .2831055032701784E-01
.2816518598492504E-01 .2802230379807453E-01 .2788192899422619E-01 .2774408675767438E-01 .2760874962985510E-01
.2747578783300085E-01 .2734506012613860E-01 .2721642480167023E-01 .2708974045061166E-01 .2696486565662984E-01
.2684165880931285E-01 .2671997855366476E-01 .2659968333492926E-01 .2648063164855998E-01 .2636268211650666E-01
.2624569314681797E-01 .2612952330983011E-01 .2601403112491855E-01 .2589907507807714E-01 .2578451372865087E-01
.2567020556468154E-01 .2555600911379999E-01 .2544178289080340E-01 .2532738542157677E-01 .2521267521222777E-01
.2509751078206884E-01 .2498175068138539E-01 .2486525335174913E-01 .2474787738822832E-01 .2462948128640266E-01
.2450992351814519E-01 .2438906269506300E-01 .2426675722692102E-01 .2414286569719711E-01 .2401724667034087E-01
.2388975849207590E-01 .2376025987468602E-01 .2362860923548441E-01 .2349466506764843E-01 .2335828603639306E-01
.2321933042302627E-01 .2307765693941975E-01 .2293312409660460E-01 .2278559021874759E-01 .2263491409317100E-01
.2248095403016163E-01 .2232356860842950E-01 .2216261651468334E-01 .2199795586965991E-01 .2182944557785314E-01
.2165694403264727E-01 .2148030960088059E-01 .2129940111279968E-01 .2111407673955069E-01 .2092419520960480E-01
.2072961514964850E-01 .2053019463593832E-01 .2032579268161370E-01 .2011626754758524E-01 .1990147770759128E-01
.1968128200268843E-01 .1945553843276800E-01 .1922410594029073E-01 .1898684301292886E-01 .1874361541485536E-01
.1849447615646955E-01 .1823967012004718E-01 .1797945161053004E-01 .1771407503155522E-01 .1744379402532503E-01
.1716886328208300E-01 .1688953680510796E-01 .1660606863528221E-01 .1631871324071910E-01 .1602772449540621E-01
.1573335676112352E-01 .1543586426670844E-01 .1513550093038964E-01 .1483252121405381E-01 .1452717915277087E-01
.1421972892126305E-01 .1391042480527797E-01 .1359952082352433E-01 .1328727127923131E-01 .1297393032509099E-01
.1265975209017363E-01 .1234499081549929E-01 .1202990064235825E-01 .1171473576392363E-01 .1139975034127183E-01
.1108519859552722E-01 .1077133465597921E-01 .1045841271456338E-01 .1014668699580273E-01 .9836411577545166E-02
.9527840764995788E-02 .9221228654389669E-02 .8916829367811688E-02 .8614897302540577E-02 .8315686382492849E-02
.8019450926251288E-02 .7726445138402657E-02 .7436922991317153E-02 .7151139011809146E-02 .6869347083786829E-02
.6591801406965771E-02 .6318756435690137E-02 .6050465949897979E-02 .5787184451280450E-02 .5529166009099091E-02
.5276664547940936E-02 .5029934873924125E-02 .4789230543240860E-02 .4554805948626451E-02 .4326915486101601E-02
.4105812849320289E-02 .3891752780776581E-02 .3684989099017761E-02 .3485775831519134E-02 .3294367842466369E-02
.3111018523877434E-02 .2935982483919490E-02 .2769513944900690E-02 .2611866571885457E-02 .2463295405865359E-02
.2324019763029784E-02 .2193937251713059E-02 .2072768343971552E-02 .1960230379430632E-02 .1856042035027328E-02
.1759921191042464E-02 .1671585610122293E-02 .1590754215015841E-02 .1517144288145720E-02 .1450474212473090E-02
.1390462280778256E-02 .1336826124381002E-02 .1289284349142204E-02 .1247554721414237E-02 .1211355254359900E-02
.1180404496426441E-02 .1154420026023456E-02 .1133120210539936E-02 .1116223143425462E-02 .1103446683705576E-02
.1094509302176307E-02 .1089128779238935E-02 .1087023263398309E-02 .1087911018368681E-02 .1091509892966526E-02
.1097538162217132E-02 .1105713848216724E-02 .1115754973707901E-02 .1127379810433175E-02 .1140306280820103E-02
.1154252540738200E-02 .1168936697146103E-02 .1184076805278482E-02 .1199390983808228E-02 .1214597311455584E-02
.1229413901928791E-02 .1243558790216357E-02 .1256750142461281E-02 .1268706002683118E-02 .1279144449062257E-02
.1287783679262864E-02 .1294341591616766E-02 .1298536449445589E-02 .1300086331247133E-02 .1298709157829399E-02
.1294123280466022E-02 .1286046565536613E-02 .1274197190420683E-02 .1258293431223222E-02 .1238052901946294E-02
.1213194178490286E-02 .1183435176165179E-02 .1148493829575845E-02 .1108088611137868E-02 .1061937145602224E-02
.1009757837524930E-02 .9512688876917493E-03 .8861878311003570E-03 .8142334148932122E-03 .7351233529864754E-03
.6485757217592367E-03 .5549454377087131E-03 .4574217255521623E-03 .3599840912200353E-03 .2666115353516504E-03
.1812837833744996E-03 .1079792141458990E-03 .5067794326887719E-04 .1335885539328819E-04 .0000000000000000E+00
13 26.982 4.0320 1
.0000000000000000E+00 -.7252164854487365E-01 -.1423185550760969E+00 -.2094447667332586E+00 -.2739548312382819E+00
-.3359037423250977E+00 -.3953451402980210E+00 -.4523344593038418E+00 -.5069257940667807E+00 -.5591736949845293E+00
-.6091331043560274E+00 -.6568577626798038E+00 -.7024030050830251E+00 -.7458229742011316E+00 -.7871722224544085E+00
-.8265056413599791E+00 -.8638770709574117E+00 -.8993417476808372E+00 -.9329538624035010E+00 -.9647679689151099E+00
-.9948389086041428E+00 -.1023220620398035E+01 -.1049968242364467E+01 -.1075136013941079E+01 -.1098778489633823E+01
-.1120950461768208E+01 -.1141709772343582E+01 -.1161128355672270E+01 -.1179280218009266E+01 -.1196239631038894E+01
-.1212081038040145E+01 -.1226878322774693E+01 -.1240706106087398E+01 -.1253638461549208E+01 -.1265749659426785E+01
-.1277114078031980E+01 -.1287805732478409E+01 -.1297899111327836E+01 -.1307468355911809E+01 -.1316587734190041E+01
-.1325331560396528E+01 -.1333773980107543E+01 -.1341989350046399E+01 -.1350051879749884E+01 -.1358035833981476E+01
-.1366015463786604E+01 -.1374065044314912E+01 -.1382258800895903E+01 -.1390671011716248E+01 -.1399375937453908E+01
-.1408447750393332E+01 -.1417939024355209E+01 -.1427837274617453E+01 -.1438118257017924E+01 -.1448757643250270E+01
-.1459731058430921E+01 -.1471014290087954E+01 -.1482582909978725E+01 -.1494412651509672E+01 -.1506479187605456E+01
-.1518758163894593E+01 -.1531225325649972E+01 -.1543856287572461E+01 -.1556626760491443E+01 -.1569512418853854E+01
-.1582488928509034E+01 -.1595531992765952E+01 -.1608617269123350E+01 -.1621720445687922E+01 -.1634817198720153E+01
-.1647883213998932E+01 -.1660894153160580E+01 -.1673825716356079E+01 -.1686653568823798E+01 -.1699353388929040E+01
-.1711900899982415E+01 -.1724279725669671E+01 -.1736494120103311E+01 -.1748551501211325E+01 -.1760459321945492E+01
-.1772225053855297E+01 -.1783856100077856E+01 -.1795359956339095E+01 -.1806744047525233E+01 -.1818015826035615E+01
-.1829182757312452E+01 -.1840252257259842E+01 -.1851231808538209E+01 -.1862128843036605E+01 -.1872950812512732E+01
-.1883705176390735E+01 -.1894399363252485E+01 -.1905040842737508E+01 -.1915637053782298E+01 -.1926195447413697E+01
-.1936723477127002E+01 -.1947228584092640E+01 -.1957718224973849E+01 -.1968199845799168E+01 -.1978680896775368E+01
-.1989168804774753E+01 -.1999666598745881E+01 -.2010167481997605E+01 -.2020663331771455E+01 -.2031146023724974E+01
-.2041607438089641E+01 -.2052039441832070E+01 -.2062433922102929E+01 -.2072782748328440E+01 -.2083077797222893E+01
-.2093310955223633E+01 -.2103474075828795E+01 -.2113559060210222E+01 -.2123557769930182E+01 -.2133462082857001E+01
-.2143263891536600E+01 -.2152955036095927E+01 -.2162527431679353E+01 -.2171972931936549E+01 -.2181283415987166E+01
-.2190450782388413E+01 -.2199466857993336E+01 -.2208323571870194E+01 -.2217012769707412E+01 -.2225526331973259E+01
-.2233856208872769E+01 -.2241999791810521E+01 -.2249965334294363E+01 -.2257762226496617E+01 -.2265399899603133E+01
-.2272887800258527E+01 -.2280235307139705E+01 -.2287451892774054E+01 -.2294546956437887E+01 -.2301529928017778E+01
-.2308410247031484E+01 -.2315197307708908E+01 -.2321900566346581E+01 -.2328529431381250E+01 -.2335093331287335E+01
-.2341601698568610E+01 -.2348063942895097E+01 -.2354489504388915E+01 -.2360887800703675E+01 -.2367268258788773E+01
-.2373640304246874E+01 -.2380013362075244E+01 -.2386396856278023E+01 -.2392800213782132E+01 -.2399232859899061E+01
-.2405704126312211E+01 -.2412216626282272E+01 -.2418761528395112E+01 -.2425328913845229E+01 -.2431908855416688E+01
-.2438491428061868E+01 -.2445066704437953E+01 -.2451624762388914E+01 -.2458155673280498E+01 -.2464649511747950E+01
-.2471096359765912E+01 -.2477486274095861E+01 -.2483809349432783E+01 -.2490055647254240E+01 -.2496215244165524E+01
-.2502278229044674E+01 -.2508234642876327E+01 -.2514074597147049E+01 -.2519788143386784E+01 -.2525365360289739E+01
-.2530796343518483E+01 -.2536071118399679E+01 -.2541179813152041E+01 -.2546112469298460E+01 -.2550859167740926E+01
-.2555410133502888E+01 -.2559762048046435E+01 -.2563921427307921E+01 -.2567895468263462E+01 -.2571691415195686E+01
-.2575316526579164E+01 -.2578777986208094E+01 -.2582083084365385E+01 -.2585239025199555E+01 -.2588253051629389E+01
-.2591132417024484E+01 -.2593884316752826E+01 -.2596516028819953E+01 -.2599034764590110E+01 -.2601447765531582E+01
-.2603762279995651E+01 -.2605985514837435E+01 -.2608124735828426E+01 -.2610187161591926E+01 -.2612180032059066E+01
-.2614110590649467E+01 -.2615986055618722E+01 -.2617813680547607E+01 -.2619600691361807E+01 -.2621354326368644E+01
-.2623081740294550E+01 -.2624786819662939E+01 -.2626469233820434E+01 -.2628128356714755E+01 -.2629763567975241E+01
-.2631374249411874E+01 -.2632959771817283E+01 -.2634519522205952E+01 -.2636052873876814E+01 -.2637559206641906E+01
-.2639037902684090E+01 -.2640488331867536E+01 -.2641909882228395E+01 -.2643301926413096E+01 -.2644663844423810E+01
-.2645995018808840E+01 -.2647294818511340E+01 -.2648562632585406E+01 -.2649797833021241E+01 -.2650999800018594E+01
-.2652167916483767E+01 -.2653301550446337E+01 -.2654400091974628E+01 -.2655462912398891E+01 -.2656489392123900E+01
-.2657478921087659E+01 -.2658431069872565E+01 -.2659345656966451E+01 -.2660222492898006E+01 -.2661061397996880E+01
-.2661862195314168E+01 -.2662624691519205E+01 -.2663348717597338E+01 -.2664034083866303E+01 -.2664680610751663E+01
-.2665288121371051E+01 -.2665856422164814E+01 -.2666385344395787E+01 -.2666874698169667E+01 -.2667324304010107E+01
-.2667733985099102E+01 -.2668103547650182E+01 -.2668432823202590E+01 -.2668721621648892E+01 -.2668969763613005E+01
-.2669177072339112E+01 -.2669343353816105E+01 -.2669468439858541E+01 -.2669552140144769E+01 -.2669594275401149E+01
-.2669594691641412E+01 -.2669553739624122E+01 -.2669472318061615E+01 -.2669351326421538E+01 -.2669191675123363E+01
-.2668994276512018E+01 -.2668760027542845E+01 -.2668489848171688E+01 -.2668184638797206E+01 -.2667845309605719E+01
-.2667472772363590E+01 -.2667067925416442E+01 -.2666631687210542E+01 -.2666164959081001E+01 -.2665668650970109E+01
-.2665143674076541E+01 -.2664590928125325E+01 -.2664011330058592E+01 -.2663405782153336E+01 -.2662775194096947E+01
-.2662120476531285E+01 -.2661442530549910E+01 -.2660742271596251E+01 -.2660020602894624E+01 -.2659278433866648E+01
-.2658516668563161E+01 -.2657736092273215E+01 -.2656937404394530E+01 -.2656121291098671E+01 -.2655288443617543E+01
-.2654439553711417E+01 -.2653575306899816E+01 -.2652696398126887E+01 -.2651803514289640E+01 -.2650897346406985E+01
-.2649978585835305E+01 -.2649047919114895E+01 -.2648106040060567E+01 -.2647153636298908E+01 -.2646191398627571E+01
-.2645220018007316E+01 -.2644240181990941E+01 -.2643252583268059E+01 -.2642257910198966E+01 -.2641256853351793E+01
-.2640250103299937E+01 -.2639238348600444E+01 -.2638222280821853E+01 -.2637202589062303E+01 -.2636179963652138E+01
-.2635155441882643E+01 -.2634130766932937E+01 -.2633106091983224E+01 -.2632081417033482E+01 -.2631056742083796E+01
-.2630032067134092E+01 -.2629007392184349E+01 -.2627982717234664E+01 -.2626958042284978E+01 -.2625933367335160E+01
-.2624908692385474E+01 -.2623884017435789E+01 -.2622859342486104E+01 -.2621834667536399E+01 -.2620809992586713E+01
-.2619785317637028E+01 -.2618760642687116E+01 -.2617735967737410E+01 -.2616711292787725E+01 -.2615686617838040E+01
-.2614661942888354E+01 -.2613637267938649E+01 -.2612612592988964E+01 -.2611587918039051E+01 -.2610563243089366E+01
-.2609538568139888E+01 -.2608513893190203E+01 -.2607489218240517E+01 -.2606464543290832E+01 -.2605439868340900E+01
-.2604415193391215E+01 -.2603390518441529E+01 -.2602365843491844E+01 -.2601341168542119E+01 -.2600316493592434E+01
-.2599291818642749E+01 -.2598267143692816E+01 -.2597242468743131E+01 -.2596217793793445E+01 -.2595193118843760E+01
-.2594168443894282E+01 -.2593143768944143E+01 -.2592119093994457E+01 -.2591094419044772E+01 -.2590069744095294E+01
-.2589045069145609E+01 -.2588020394195923E+01 -.2586995719246238E+01 -.2585971044296306E+01 -.2584946369346620E+01
-.2583921694396935E+01 -.2582897019447250E+01 -.2581872344497318E+01 -.2580847669547632E+01 -.2579822994597947E+01
-.2578798319648261E+01 -.2577773644698329E+01 -.2576748969748643E+01 -.2575724294798958E+01 -.2574699619849273E+01
-.2573674944899341E+01 -.2572650269949655E+01 -.2571625594999970E+01 -.2570600920050285E+01 -.2569576245101262E+01
-.2568551570151576E+01 -.2567526895201891E+01 -.2566502220252206E+01 -.2565477545302273E+01 -.2564452870352588E+01
-.2563428195402902E+01 -.2562403520453217E+01 -.2561378845503285E+01 -.2560354170553599E+01 -.2559329495603914E+01
-.2558304820654229E+01 -.2557280145704296E+01 -.2556255470754611E+01 -.2555230795804926E+01 -.2554206120855240E+01
-.2553181445905308E+01 -.2552156770955623E+01 -.2551132096005937E+01 -.2550107421056252E+01 -.2549082746106982E+01
-.2548058071157297E+01 -.2547033396207611E+01 -.2546008721257679E+01 -.2544984046307994E+01 -.2543959371358308E+01
-.2542934696408623E+01 -.2541910021458690E+01 -.2540885346509005E+01 -.2539860671558410E+01 -.2538835996609635E+01
-.2537811321659702E+01 -.2536786646710926E+01 -.2535761971760332E+01 -.2534737296809737E+01 -.2533712621861623E+01
-.2532687946911028E+01 -.2531663271962253E+01 -.2530638597011658E+01 -.2529613922061726E+01 -.2528589247112949E+01
-.2527564572162355E+01 -.2526539897213579E+01 -.2525515222263647E+01 -.2524490547313051E+01 -.2523465872364276E+01
-.2522441197413681E+01 -.2521416522463749E+01 -.2520391847514973E+01 -.2519367172564378E+01 -.2518342497615602E+01
-.2517317822665670E+01 -.2516293147715075E+01 -.2515268472766299E+01 -.2514243797815704E+01 -.2513219122865772E+01
-.2512194447916996E+01 -.2511169772966401E+01 -.2510145098017625E+01 -.2509120423067693E+01 -.2508095748118917E+01
-.2507071073168322E+01 -.2506046398217727E+01 -.2505021723269614E+01 -.2503997048319019E+01 -.2502972373370243E+01
-.2501947698419648E+01 -.2500923023469716E+01 -.2499898348520940E+01 -.2498873673570345E+01 -.2497848998621569E+01
-.2496824323671637E+01 -.2495799648721705E+01 -.2494774973771110E+01 -.2493750298822334E+01 -.2492725623872402E+01
-.2491700948921807E+01 -.2490676273973031E+01 -.2489651599023099E+01 -.2488626924074323E+01 -.2487602249123728E+01
-.2486577574173133E+01 -.2485552899225020E+01 -.2484528224274425E+01 -.2483503549325649E+01 -.2482478874375054E+01
-.2481454199425122E+01 -.2480429524476346E+01 -.2479404849525751E+01 -.2478380174576975E+01 -.2477355499627043E+01
-.2476330824676448E+01 -.2475306149727672E+01 -.2474281474777078E+01 -.2473256799827145E+01 -.2472232124878369E+01
-.2471207449927774E+01 -.2470182774978999E+01 -.2469158100029066E+01 -.2468133425078471E+01 -.2467108750129695E+01
-.2466084075179101E+01 -.2465059400229168E+01 -.2464034725280392E+01 -.2463010050329797E+01 -.2461985375381022E+01
-.2460960700431090E+01 -.2459936025482313E+01 -.2458911350531719E+01 -.2457886675582943E+01 -.2456862000633011E+01
-.2455837325682416E+01 -.2454812650733640E+01 -.2453787975783045E+01 -.2452763300833113E+01 -.2451738625884337E+01
-.2450713950933742E+01 -.2449689275984966E+01 -.2448664601035034E+01 -.2447639926084439E+01 -.2446615251135663E+01
-.2445590576185068E+01 -.2444565901235136E+01 -.2443541226287023E+01 -.2442516551336428E+01 -.2441491876385833E+01
-.2440467201437719E+01 -.2439442526488281E+01 -.2438417851539011E+01 -.2437393176588416E+01 -.2436368501637821E+01
-.2435343826687227E+01 -.2434319151740270E+01 -.2433294476789675E+01 -.2432269801839080E+01 -.2431245126889810E+01
-.6049548117923287E-01 -.5954898715098522E-01 -.5860249312273755E-01 -.5765599909445368E-01 -.5670950506620603E-01
-.5576301103792215E-01 -.5481651700967450E-01 -.5387002298142684E-01 -.5292352895314296E-01 -.5197703492489531E-01
-.5103054089672512E-01 -.5008404686847747E-01 -.4913755284022981E-01 -.4819105881194594E-01 -.4724456478369828E-01
-.4629807075541441E-01 -.4535157672716675E-01 -.4440508269891909E-01 -.4345858867063523E-01 -.4251209464238757E-01
-.4156560061421738E-01 -.4061910658596973E-01 -.3967261255772207E-01 -.3872611852943820E-01 -.3777962450119054E-01
-.3683313047290666E-01 -.3588663644465901E-01 -.3494014241641136E-01 -.3399364838820243E-01 -.3304715435987982E-01
-.3210066033167090E-01 -.3115416630342325E-01 -.3020767227513937E-01 -.2926117824693045E-01 -.2831468421868280E-01
-.2736819019036019E-01 -.2642169616219000E-01 -.2547520213394235E-01 -.2452870810569469E-01 -.2358221407737208E-01
-.2263572004916316E-01 -.2168922602091550E-01 -.2074273199263163E-01 -.1979623796442271E-01 -.1884974393617505E-01
-.1790324990792740E-01 -.1695675587968226E-01 -.1601026185143460E-01 -.1506376782307326E-01 -.1411727379486434E-01
-.1317077976665542E-01 -.1222428573840776E-01 -.1127779171012389E-01 -.1033129768191497E-01 -.9384803653667310E-02
-.8438309625419653E-02 -.7491815597097045E-02 -.6545321568813172E-02 -.5598827540622359E-02 -.4652333512356594E-02
-.3705839484090830E-02 -.2759345455881908E-02 -.1812851427616144E-02 -.8663573993503787E-03 .8013662889727720E-04
.1026630657144933E-02 .1973124685428807E-02 .2919618713637728E-02 .3866112741885384E-02 .4812606770151149E-02
.5759100798435023E-02 .6705594826682679E-02 .7652088854891600E-02 .8598582883157365E-02 .9545076911405020E-02
.1049157093968889E-01 .1143806496793655E-01 .1238455899614547E-01 .1333105302444997E-01 .1427754705265889E-01
.1522404108094277E-01 .1617053510919042E-01 .1711702913745619E-01 .1806352316570384E-01 .1901001719391276E-01
.1995651122216042E-01 .2090300525044429E-01 .2184949927871006E-01 .2279599330695771E-01 .2374248733516664E-01
.2468898136345177E-01 .2563547539171753E-01 .2658196941996393E-01 .2752846344821159E-01 .2847495747645798E-01
.2942145150470564E-01 .3036794553295204E-01 .3131443956121780E-01 .3226093358946546E-01 .3320742761771186E-01
.3415392164595951E-01 .3510041567420591E-01 .3604690970247167E-01 .3699340373071933E-01 .3793989775896572E-01
.3888639178721338E-01 .3983288581545978E-01 .4077937984372555E-01 .4172587387197320E-01 .4267236790021960E-01
.4361886192846726E-01 .4456535595671365E-01 .4551184998498973E-01 .4645834401322707E-01 .4740483804147347E-01
.4835133206972113E-01 .4929782609799595E-01 .5024432012624360E-01 .5119081415449000E-01 .5213730818272734E-01
.5308380221100342E-01 .5403029623924982E-01 .5497679026749747E-01 .5592328429575356E-01 .5686977832400963E-01
.5781627235224761E-01 .5876276638050369E-01 .5970926040875135E-01 .6065575443700743E-01 .6160224846525383E-01
.6254874249350148E-01 .6349523652175756E-01 .6444173055000521E-01 .6538822457826582E-01 .6633471860650769E-01
.6728121263476956E-01 .6822770666301144E-01 .6917420069126846E-01 .7012069471952453E-01 .7106718874777578E-01
.7201368277602344E-01 .7296017680427468E-01 .7390667083252943E-01 .7485316486078067E-01 .7579965888902965E-01
.7674615291728198E-01 .7769264694553210E-01 .7863914097378444E-01 .7958563500203809E-01 .8053212903028867E-01
.8147862305853984E-01 .8242510515441520E-01 .8334419008436364E-01 .8421136730297139E-01 .8502743386432735E-01
.8579318673963984E-01 .8650942084656209E-01 .8717693469303335E-01 .8779652585337375E-01 .8836899129879169E-01
.8889512656433107E-01 .8937572908795427E-01 .8981159689656759E-01 .9020352696137944E-01 .9055231536717927E-01
.9085875861724289E-01 .9112365512341761E-01 .9134780185691183E-01 .9153199538461541E-01 .9167703141040791E-01
.9178370846745777E-01 .9185278472814527E-01 .9188493357140469E-01 .9188081517768906E-01 .9184109363764553E-01
.9176643106631240E-01 .9165748956850732E-01 .9151492981744033E-01 .9133941505516038E-01 .9113160775254697E-01
.9089217001441781E-01 .9062176295054188E-01 .9032104906676586E-01 .8999069113361259E-01 .8963135125589970E-01
.8924369092375721E-01 .8882837201922555E-01 .8838605755627277E-01 .8791747623948332E-01 .8742379317825710E-01
.8690634909882283E-01 .8636648693800553E-01 .8580554856063567E-01 .8522487581298768E-01 .8462580967175470E-01
.8400969305374291E-01 .8337786782378272E-01 .8273167584670459E-01 .8207245846458501E-01 .8140155808527781E-01
.8072031669862639E-01 .8003007616946120E-01 .7933217814701572E-01 .7862796470231220E-01 .7791877785486864E-01
.7720593517770581E-01 .7649010763902471E-01 .7577126658937433E-01 .7504934855588692E-01 .7432428997479451E-01
.7359602724015317E-01 .7286449669076252E-01 .7212963489558075E-01 .7139137829083984E-01 .7064966330467265E-01
.6990442619458101E-01 .6915560357674412E-01 .6840313188739396E-01 .6764694756276246E-01 .6688698686238194E-01
.6612318636092918E-01 .6535548252600899E-01 .6458381191515851E-01 .6380826323550196E-01 .6302937542385083E-01
.6224777012538896E-01 .6146406891039682E-01 .6067889332797698E-01 .5989286499339377E-01 .5910660552041837E-01
.5832073647933117E-01 .5753587946359811E-01 .5675265612829049E-01 .5597168800300914E-01 .5519359665803449E-01
.5441900367843838E-01 .5364853086461392E-01 .5288279960923423E-01 .5212243148257971E-01 .5136804805493080E-01
.5062023408894160E-01 .4987923263717426E-01 .4914510343142389E-01 .4841790448214791E-01 .4769769405842390E-01
.4698453004153826E-01 .4627847031878026E-01 .4557957290060734E-01 .4488789598741116E-01 .4420349760984586E-01
.4352643557451884E-01 .4285676789188755E-01 .4219455268873405E-01 .4153984815492767E-01 .4089271201147024E-01
.4025320226881921E-01 .3962137697522319E-01 .3899728939629914E-01 .3838074803197965E-01 .3777121510631044E-01
.3716812642590098E-01 .3657091805580880E-01 .3597902551678163E-01 .3539188458175808E-01 .3480893105734765E-01
.3422960086643832E-01 .3365332969744811E-01 .3307955329781485E-01 .3250770747414803E-01 .3193722805505367E-01
.3136755080084501E-01 .3079811148134665E-01 .3022834590316807E-01 .2965768984852074E-01 .2908557905384747E-01
.2851149568243739E-01 .2793510810582796E-01 .2735613149721630E-01 .2677428090972124E-01 .2618927165900769E-01
.2560081893601754E-01 .2500863793169267E-01 .2441244362258654E-01 .2381195136539176E-01 .2320687636885196E-01
.2259693382390903E-01 .2198183870793287E-01 .2136130631708794E-01 .2073505191982958E-01 .2010279070709971E-01
.1946423768125852E-01 .1881910802959455E-01 .1816722472898029E-01 .1750984171216689E-01 .1684922990369139E-01
.1618768212336963E-01 .1552749115956576E-01 .1487094968377585E-01 .1422035042894083E-01 .1357798653216036E-01
.1294615038610742E-01 .1232713466227824E-01 .1172323203216877E-01 .1113673617512211E-01 .1056993905775737E-01
.1002513329682602E-01 .9504611563824206E-02 .9010667701406848E-02 .8545593823667515E-02 .8111670582711471E-02
.7709931057487267E-02 .7339066754982747E-02 .6997509760145357E-02 .6683691701924166E-02 .6396044961312160E-02
.6133002365335901E-02 .5892996539439297E-02 .5674459004406110E-02 .5475822141229294E-02 .5295518477660190E-02
.5131980913527364E-02 .4983640994505152E-02 .4848931101586461E-02 .4726283615764266E-02 .4614131386757407E-02
.4510906176569110E-02 .4415040346731538E-02 .4325111828950613E-02 .4240499147203297E-02 .4160854195360715E-02
.4085829222097699E-02 .4015076542325435E-02 .3948248582788224E-02 .3884997599446914E-02 .3824975816686381E-02
.3767835549417814E-02 .3713229157708942E-02 .3660808958976422E-02 .3610227182825891E-02 .3561136144168526E-02
.3513188165906244E-02 .3466035567890028E-02 .3419330614457008E-02 .3372725620518366E-02 .3325886606347142E-02
.3278758583221868E-02 .3231546879406324E-02 .3184466752679077E-02 .3137733460650204E-02 .3091562294452307E-02
.3046168507759824E-02 .3001767351901668E-02 .2958574084487913E-02 .2916804016443729E-02 .2876672406371235E-02
.2838394480879095E-02 .2802185497577377E-02 .2768260768913252E-02 .2736835594957671E-02 .2708125159328465E-02
.2682344719635712E-02 .2659709218551025E-02 .2640297987369609E-02 .2623849944415591E-02 .2610051698366722E-02
.2598589859371603E-02 .2589151125881431E-02 .2581421981399081E-02 .2575089034602305E-02 .2569838894168852E-02
.2565358189085827E-02 .2561333481391091E-02 .2557451372162354E-02 .2553398470077364E-02 .2548861356846528E-02
.2543526624255351E-02 .2537080890910597E-02 .2529210765490016E-02 .2519602809027265E-02 .2507974433706431E-02
.2494277836515750E-02 .2478573065645271E-02 .2460920716437939E-02 .2441381357235234E-02 .2420015688416246E-02
.2396884329147753E-02 .2372047895278384E-02 .2345566926673601E-02 .2317502131682828E-02 .2287914129472845E-02
.2256863539210425E-02 .2224410918702400E-02 .2190616942996367E-02 .2155542243301410E-02 .2119247438784315E-02
.2081793110002503E-02 .2043239899037725E-02 .2003648447314322E-02 .1963079373999066E-02 .1921593277254769E-02
.1879250776487774E-02 .1836112518192441E-02 .1792239121535550E-02 .1747691197140074E-02 .1702529352027376E-02
.1656814232616636E-02 .1610606458074633E-02 .1563966646339276E-02 .1516955402337404E-02 .1469633367267781E-02
.1422061160297183E-02 .1374299400592390E-02 .1326408704098725E-02 .1278449698826737E-02 .1230483004884070E-02
.1182569241437498E-02 .1134769033992203E-02 .1087143003974375E-02 .1039751768516156E-02 .9926559467843261E-03
.9459161686987093E-03 .8995930593915587E-03 .8537472278743087E-03 .8084392933137471E-03 .7637298848991043E-03
.7196796417591547E-03 .6763491596394026E-03 .6337990577066216E-03 .5920899592742630E-03 .5512825277580381E-03
.5114373404922982E-03 .4726150166438258E-03 .4348761753793954E-03 .3982814940690690E-03 .3628915471138671E-03
.3287669468062208E-03 .2959683123129104E-03 .2645563173731189E-03 .2345915561849727E-03 .2061346248746763E-03
.1792461426090091E-03 .1539867743510520E-03 .1304171443864836E-03 .1085978275300605E-03 .8858944294855394E-04
.7045264168373619E-04 .5424808839927089E-04 .4003633145323792E-04 .2787799001241806E-04 .1783369605204249E-04
.9964164904197631E-05 .4329913325079527E-05 .9915604814649955E-06 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .1507037554570104E+00 .2997331702796311E+00 .4470882444678567E+00 .5927689780217412E+00
.7367753709411369E+00 .8791074232261843E+00 .1019765134876930E+01 .1158748505893308E+01 .1296057536275202E+01
.1431692226022589E+01 .1565652575135685E+01 .1697938583614544E+01 .1828550251459036E+01 .1957487578668820E+01
.2084750565244357E+01 .2210339211185711E+01 .2334253516492378E+01 .2456493481164978E+01 .2577059105202856E+01
.2695950388606703E+01 .2813167331375789E+01 .2928709933511007E+01 .3042578195011179E+01 .3154772115877655E+01
.3265291696109026E+01 .3374136935706614E+01 .3481307834669481E+01 .3586804392997797E+01 .3690626610692252E+01
.3792774487751609E+01 .3893248024177655E+01 .3992047219968215E+01 .4089172075125163E+01 .4184622589647108E+01
.4278398763535303E+01 .4370500596788458E+01 .4460928089407208E+01 .4549681241392477E+01 .4636760052742223E+01
.4722164523458527E+01 .4805894653539926E+01 .4887950442987482E+01 .4968331891799624E+01 .5047038999978668E+01
.5124071767522516E+01 .5199430194432312E+01 .5273114280707115E+01 .5345124026347513E+01 .5415459431354424E+01
.5484120495726032E+01 .5551107219464477E+01 .5616419602567007E+01 .5680057645036412E+01 .5742021346870438E+01
.5802310708070371E+01 .5860925728636642E+01 .5917866408568546E+01 .5973132747864998E+01 .6026724746528148E+01
.6078642404555810E+01 .6128885721949066E+01 .6177454698709078E+01 .6224349334834724E+01 .6269569630325164E+01
.6313115585180845E+01 .6354987199402553E+01 .6395184472990686E+01 .6433707405943179E+01 .6470555998262107E+01
.6505730249946259E+01 .6539230160996421E+01 .6571055731411797E+01 .6601206961192782E+01 .6629683850340209E+01
.6656486398852421E+01 .6681614606729744E+01 .6705068473974106E+01 .6726848000583078E+01 .6746953186557731E+01
.6765384031897990E+01 .6782140536604314E+01 .6797222700675797E+01 .6810630524113822E+01 .6822364006916533E+01
.6832423149084295E+01 .6840807950619264E+01 .6847518411519052E+01 .6852554531783628E+01 .6855916311414633E+01
.6857603750411506E+01 .6857616848773744E+01 .6855955606501336E+01 .6852620023595058E+01 .6847610100054138E+01
.6840925835879098E+01 .6832567231069409E+01 .6822534285625061E+01 .6810826999545955E+01 .6797445372834024E+01
.6782389405485854E+01 .6765659097504225E+01 .6747254448887923E+01 .6727175459638100E+01 .6705422129753024E+01
.6681994459234443E+01 .6656892448080592E+01 .6630116096292348E+01 .6601665403870627E+01 .6571540370813610E+01
.6539740997121791E+01 .6506267282796664E+01 .6471119227836739E+01 .6434296832242159E+01 .6395800096013883E+01
.6355629019150800E+01 .6313783601653054E+01 .6270263843521194E+01 .6225069744754669E+01 .6178201305354476E+01
.6129658525319457E+01 .6079441404649766E+01 .6027549943345972E+01 .5973984141408248E+01 .5918743998835565E+01
.5861829515628436E+01 .5803240691786976E+01 .5742977527311068E+01 .5681040022201609E+01 .5617428176456806E+01
.5552141990077735E+01 .5485181463064334E+01 .5416546595417289E+01 .5346237387135117E+01 .5274253838218556E+01
.5200595948667544E+01 .5125263718482428E+01 .5048257147663056E+01 .4969576236208944E+01 .4889220984120444E+01
.4807191391397917E+01 .4723487458040541E+01 .4638109184049243E+01 .4551056569423193E+01 .4462329614163090E+01
.4371928318268197E+01 .4279852681739205E+01 .4186102704575760E+01 .4090678386777942E+01 .3993579728345497E+01
.3894806729279095E+01 .3794359389577927E+01 .3692237709242547E+01 .3588441688272754E+01 .3482971326668632E+01
.3375826624430093E+01 .3267007581557152E+01 .3157065896013769E+01 .3048555197371054E+01 .2941812039562519E+01
.2836853739550073E+01 .2733696970098302E+01 .2632357006823132E+01 .2532847830796765E+01 .2435182762563527E+01
.2339373324467171E+01 .2245430259437616E+01 .2153363216411154E+01 .2063180290694399E+01 .1974888898308617E+01
.1888494942294016E+01 .1804003188010886E+01 .1721417640992826E+01 .1640740519873340E+01 .1561973343655715E+01
.1485116379604547E+01 .1410168497818773E+01 .1337127847785034E+01 .1265990975266487E+01 .1196753446464667E+01
.1129409873974623E+01 .1063953258109764E+01 .1000375855006585E+01 .9386685648086587E+00 .8788210272738912E+00
.8208221139820013E+00 .7646590318797345E+00 .7103175592087834E+00 .6577776765251981E+00 .6070155200061791E+00
.5580062538990170E+00 .5107234526796126E+00 .4651393960156475E+00 .4212253257203753E+00 .3789507166701418E+00
.3382840532025596E+00 .2991924278600891E+00 .2616414559170043E+00 .2255957283623684E+00 .1910182154560572E+00
.1578706939842052E+00 .1261137443506616E+00 .9570634559685477E-01 .6660641533704273E-01 .3877042597369727E-01
.1215347732172994E-01 -.1329042941315737E-01 -.3760890001158998E-01 -.6085068609435825E-01 -.8306584579177836E-01
-.1043059048975952E+00 -.1246235286204774E+00 -.1440721637288057E+00 -.1626870537868883E+00 -.1804821831765140E+00
-.1974710810912789E+00 -.2136676338592624E+00 -.2290862690149048E+00 -.2437419916009583E+00 -.2576501782518610E+00
-.2708268520234945E+00 -.2832884831786998E+00 -.2950519936443801E+00 -.3061349411011179E+00 -.3165552706546653E+00
-.3263314936614130E+00 -.3354826520915070E+00 -.3440281911173554E+00 -.3519881988724504E+00 -.3593831872798350E+00
-.3662341698620186E+00 -.3725627367918804E+00 -.3783908986856001E+00 -.3837412391288014E+00 -.3886368387739219E+00
-.3931012282339417E+00 -.3971585381027473E+00 -.4008333294720598E+00 -.4041462125075536E+00 -.4071062601547526E+00
-.4097207318053581E+00 -.4119971424183969E+00 -.4139431796995718E+00 -.4155667077056240E+00 -.4168758401578299E+00
-.4178788403426507E+00 -.4185841940586920E+00 -.4190005940114305E+00 -.4191368893331738E+00 -.4190021820619022E+00
-.4186057383211436E+00 -.4179570207802440E+00 -.4170657172241007E+00 -.4159416793311511E+00 -.4145949831044700E+00
-.4130358980681437E+00 -.4112748702069119E+00 -.4093225790379666E+00 -.4071898757097736E+00 -.4048878165923032E+00
-.4024276656243544E+00 -.3998208660318241E+00 -.3970790784427082E+00 -.3942136338432750E+00 -.3912324341472078E+00
-.3881419903440179E+00 -.3849489081912135E+00 -.3816599117085354E+00 -.3782818382272929E+00 -.3748216299269079E+00
-.3712863507412414E+00 -.3676831708205052E+00 -.3640193732353884E+00 -.3603023555179345E+00 -.3565396249564711E+00
-.3527388026279936E+00 -.3489076207524392E+00 -.3450539256735439E+00 -.3411856729423713E+00 -.3373109329279021E+00
-.3334378880481010E+00 -.3295748293424775E+00 -.3257301676534059E+00 -.3219124174828289E+00 -.3181302090581834E+00
-.3143922905703668E+00 -.3107075097067224E+00 -.3070848393303562E+00 -.3035330892532529E+00 -.3000550512180479E+00
-.2966474491229243E+00 -.2933066616207748E+00 -.2900290165789164E+00 -.2868107779447183E+00 -.2836481357247723E+00
-.2805372287140224E+00 -.2774741214969767E+00 -.2744548166550078E+00 -.2714752604975638E+00 -.2685313221909830E+00
-.2656188167426661E+00 -.2627334922248180E+00 -.2598710292821715E+00 -.2570270514999843E+00 -.2541971110352133E+00
-.2513766995246035E+00 -.2485612459503850E+00 -.2457461109123286E+00 -.2429265948256192E+00 -.2400979319614404E+00
-.2372552926838927E+00 -.2343937841052075E+00 -.2315084482448746E+00 -.2285942688475451E+00 -.2256475145447438E+00
-.2226675585750956E+00 -.2196542145469070E+00 -.2166072961223495E+00 -.2135266155895640E+00 -.2104119828594542E+00
-.2072632086870303E+00 -.2040801010746388E+00 -.2008624672735118E+00 -.1976101141253601E+00 -.1943228456395729E+00
-.1910004664714893E+00 -.1876427792559519E+00 -.1842495847626127E+00 -.1808206843298814E+00 -.1773558763788755E+00
-.1738549591160888E+00 -.1703177299192691E+00 -.1667439831661718E+00 -.1631335145664173E+00 -.1594861170427844E+00
-.1558015822800928E+00 -.1520797021741006E+00 -.1483202655323561E+00 -.1445230615769760E+00 -.1406883568425681E+00
-.1368192886123190E+00 -.1329200972272847E+00 -.1289950742571873E+00 -.1250485625172122E+00 -.1210849548248234E+00
-.1171086962390876E+00 -.1131242805711936E+00 -.1091362530934240E+00 -.1051492116465684E+00 -.1011678006425979E+00
-.9719671965568133E-01 -.9324071639675982E-01 -.8930458765859099E-01 -.8539318825075530E-01 -.8151141346562088E-01
-.7766421597592267E-01 -.7385659990340018E-01 -.7009361288794169E-01 -.6638036364748548E-01 -.6272200269719909E-01
-.5912373263582092E-01 -.5559081661271721E-01 -.5212855177456597E-01 -.4874229947665829E-01 -.4543733488375150E-01
-.4221652719768633E-01 -.3908063190051823E-01 -.3603031265898313E-01 -.3306623981559368E-01 -.3018908762378562E-01
-.2739951289388545E-01 -.2469818642752622E-01 -.2208576809025013E-01 -.1956291329983748E-01 -.1713029153028856E-01
-.1478854820739210E-01 -.1253834139906187E-01 -.1038032722746313E-01 -.8315148677383399E-02 -.6343462854728091E-02
-.4465911417322606E-02 -.2683137123876009E-02 -.9957924070220212E-03 .5954922071684459E-03 .2090072009212498E-02
.3487309054990779E-02 .4786574158354238E-02 .5987223892457051E-02 .7088634847553333E-02 .8090183451530331E-02
.8992240497787841E-02 .9797239579976887E-02 .1050787956815241E-01 .1112690391881659E-01 .1165709337389822E-01
.1210125056352777E-01 .1246223269804825E-01 .1274291997797574E-01 .1294622885415311E-01 .1307511940519714E-01
.1313257578010016E-01 .1312162733632239E-01 .1304533639148350E-01 .1290679425438334E-01 .1270913938612688E-01
.1245553654899620E-01 .1214918910349631E-01 .1179333885945517E-01 .1139125610552131E-01 .1094625450990731E-01
.1046167923354703E-01 .9940909570106857E-02 .9387365135881955E-02 .8804496355420960E-02 .8195791931598114E-02
.7564481445836947E-02 .6912302413308123E-02 .6240524154796711E-02 .5550426587142528E-02 .4843303273522851E-02
.4120462473686980E-02 .3383223972000524E-02 .2632922466680697E-02 .1870905528033161E-02 .1098533441733619E-02
.3171811020681978E-03 -.4717641588148613E-03 -.1266901270391615E-02 -.2066815778848544E-02 -.2870079902564775E-02
-.3675252498929160E-02 -.4480879079757475E-02 -.5285491413790522E-02 -.6087608646253429E-02 -.6885735644202980E-02
-.7678364470886596E-02 -.8463974182558995E-02 -.9241028632557872E-02 -.1000798092006792E-01 -.1076326897968327E-01
-.1150533172347008E-01 -.1223281445699168E-01 -.1294451714357024E-01 -.1363923687575242E-01 -.1431576047685269E-01
-.1497286270867613E-01 -.1560931279979636E-01 -.1622386677117358E-01 -.1681527207341321E-01 -.1738226811763278E-01
-.1792358039080279E-01 -.1843792960622405E-01 -.1892402423477111E-01 -.1938056145059473E-01 -.1980623329791869E-01
-.2019971713317294E-01 -.2055968368777114E-01 -.2088479476167454E-01 -.2117369672526757E-01 -.2142503446192126E-01
-.2163743756023135E-01 -.2180952611705602E-01 -.2193991475500175E-01 -.2202720187652442E-01 -.2206998203690674E-01
-.2206684460898242E-01 -.2201691289561474E-01 -.2192029346114848E-01 -.2177719066506995E-01 -.2158781566261847E-01
-.2135238652542645E-01 -.2107111875344980E-01 -.2074424015537916E-01 -.2037197860953664E-01 -.1995456440065515E-01
-.1949223824326380E-01 -.1898523855354561E-01 -.1843381216416158E-01 -.1783821082658164E-01 -.1719868426034972E-01
-.1651549563238690E-01 -.1578890618417850E-01 -.1501918200647538E-01 -.1420659742469111E-01 -.1335142501759439E-01
-.1245394709939121E-01 -.1151444867815296E-01 -.1053321534582867E-01 -.9510543877508095E-02 -.8446729592809527E-02
-.7342074195400700E-02 -.6202254224648415E-02 -.5056957732799556E-02 -.3942803821327437E-02 -.2896707462914221E-02
-.1955888966658127E-02 -.1157848434959258E-02 -.5404045861474048E-03 -.1416584769169553E-03 .0000000000000000E+00
.0000000000000000E+00 .1726530673602792E+00 .3433677135137513E+00 .5121439384603268E+00 .6789817422001331E+00
.8438811247330267E+00 .1006842086059178E+01 .1167864626178341E+01 .1326948745090756E+01 .1484094442796419E+01
.1639301719295170E+01 .1792570574586920E+01 .1943901008671981E+01 .2093293021550206E+01 .2240746613221726E+01
.2386261783686287E+01 .2529838532943621E+01 .2671476860994644E+01 .2811176767838679E+01 .2948938253476056E+01
.3084761317905940E+01 .3218645961129647E+01 .3350592183146328E+01 .3480599983956173E+01 .3608669363559407E+01
.3734800321954978E+01 .3858992859144298E+01 .3981246975127034E+01 .4101562669902688E+01 .4219939943471643E+01
.4336378795833039E+01 .4450879226988315E+01 .4563441236936611E+01 .4674064825678226E+01 .4782749993213015E+01
.4889496739540122E+01 .4994305064661061E+01 .5097174968575337E+01 .5198106451282966E+01 .5297099512783406E+01
.5394154153076228E+01 .5489270372163170E+01 .5582448170043085E+01 .5673687546716367E+01 .5762988502182822E+01
.5850351036441566E+01 .5935775149493912E+01 .6019260841339854E+01 .6100808111979197E+01 .6180416961410065E+01
.6258087389635264E+01 .6333819396654111E+01 .6407612982465646E+01 .6479468147070595E+01 .6549384890467402E+01
.6617363212658932E+01 .6683403113643113E+01 .6747504593420459E+01 .6809667651990104E+01 .6869892289353761E+01
.6928178505510579E+01 .6984526300461139E+01 .7038935674204294E+01 .7091406626740911E+01 .7141939158069140E+01
.7190533268192385E+01 .7237188957108185E+01 .7281906224817152E+01 .7324685071318266E+01 .7365525496613541E+01
.7404427500701980E+01 .7441391083584254E+01 .7476416245259029E+01 .7509502985727312E+01 .7540651304986965E+01
.7569861203041214E+01 .7597132679889344E+01 .7622465735529929E+01 .7645860369963465E+01 .7667316583189410E+01
.7686834375209470E+01 .7704413746022471E+01 .7720054695628852E+01 .7733757224028173E+01 .7745521331220877E+01
.7755347017207550E+01 .7763234281985545E+01 .7769183125557736E+01 .7773193547922852E+01 .7775265549081366E+01
.7775399129033470E+01 .7773594287777639E+01 .7769851025315640E+01 .7764169341647465E+01 .7756549236770878E+01
.7746990710689039E+01 .7735493763398757E+01 .7722058394902567E+01 .7706684605199044E+01 .7689372394289411E+01
.7670121762172200E+01 .7648932708848895E+01 .7625805234318516E+01 .7600739338580777E+01 .7573735021636965E+01
.7544792283485538E+01 .7513911124128055E+01 .7481091543563486E+01 .7446333541791531E+01 .7409637118813540E+01
.7371002274627899E+01 .7330429009235974E+01 .7287917322636643E+01 .7243467214831307E+01 .7197078685819139E+01
.7148751735599281E+01 .7098486364173167E+01 .7046282571539620E+01 .6992140357700105E+01 .6936059722653758E+01
.6878040666399685E+01 .6818083188939380E+01 .6756187290272361E+01 .6692352970397924E+01 .6626580229316644E+01
.6558869067028962E+01 .6489219483534765E+01 .6417631478832789E+01 .6344105052924766E+01 .6268640205809124E+01
.6191236937487404E+01 .6111895247958230E+01 .6030615137222836E+01 .5947396605280630E+01 .5862239652130773E+01
.5775144277774867E+01 .5686110482211484E+01 .5595138265441905E+01 .5502227627465094E+01 .5407378568281443E+01
.5310591087890927E+01 .5211865186293678E+01 .5111200863489912E+01 .5008598119478987E+01 .4904056954261135E+01
.4797577367836419E+01 .4689159360204973E+01 .4578802931366798E+01 .4466508081321587E+01 .4352274810069552E+01
.4236103117610819E+01 .4117993003945244E+01 .3997944469072646E+01 .3875957512993323E+01 .3752032135707233E+01
.3626168337214161E+01 .3498366117514349E+01 .3368659079822499E+01 .3239841766804240E+01 .3113704570847790E+01
.2990258150423056E+01 .2869511509100007E+01 .2751471826255238E+01 .2636144465885844E+01 .2523532554656849E+01
.2413637539789635E+01 .2306459055405321E+01 .2201994873647033E+01 .2100240588767979E+01 .2001190091640947E+01
.1904835469401760E+01 .1811166904830741E+01 .1720172459007928E+01 .1631838466457523E+01 .1546149465445844E+01
.1463088052190356E+01 .1382634753682191E+01 .1304768348096962E+01 .1229465822792887E+01 .1156702190533293E+01
.1086449655742813E+01 .1018670973847962E+01 .9533226023829420E+00 .8903586672774992E+00 .8297310361563334E+00
.7713895031405885E+00 .7152817896975892E+00 .6613533145425795E+00 .6095472774119645E+00 .5598047845970718E+00
.5120648656789334E+00 .4662642369507170E+00 .4223374284210623E+00 .3802168585514863E+00 .3398328619062525E+00
.3011134575039063E+00 .2639845036083412E+00 .2283697308512646E+00 .1941907754721861E+00 .1613669647175017E+00
.1298155479487397E+00 .9947080112118303E-01 .7031127607095750E-01 .4232127568572722E-01 .1548439254271109E-01
-.1021650607193108E-01 -.3479922851657803E-01 -.5828245805110935E-01 -.8068557702790199E-01 -.1020286993896585E+00
-.1223326174734592E+00 -.1416189987055147E+00 -.1599102011673550E+00 -.1772293200305469E+00 -.1936001328534408E+00
-.2090472891255349E+00 -.2235961235179884E+00 -.2372727122738242E+00 -.2501038199483618E+00 -.2621170753973038E+00
-.2733407909602281E+00 -.2838037673439591E+00 -.2935321489406209E+00 -.3025504748059485E+00 -.3108838217336235E+00
-.3185578983868330E+00 -.3255990239512512E+00 -.3320342250399971E+00 -.3378911251157349E+00 -.3431979785625217E+00
-.3479836616707449E+00 -.3522777383951398E+00 -.3561103788673514E+00 -.3595123841724968E+00 -.3625151860716992E+00
-.3651508865150984E+00 -.3674522023033209E+00 -.3694524822547662E+00 -.3711857118632476E+00 -.3726865317801320E+00
-.3739902054750279E+00 -.3751326255627488E+00 -.3761415979157230E+00 -.3770186657710805E+00 -.3777603051602389E+00
-.3783629569011210E+00 -.3788230308968856E+00 -.3791369122635885E+00 -.3793009490696893E+00 -.3793114534343889E+00
-.3791647081214113E+00 -.3788569701880417E+00 -.3783844597397806E+00 -.3777433601200351E+00 -.3769298270908389E+00
-.3759399895900339E+00 -.3747699397601624E+00 -.3734157320891504E+00 -.3718733954803146E+00 -.3701389306887675E+00
-.3682083018940931E+00 -.3660774346464342E+00 -.3637427797883580E+00 -.3612109758546088E+00 -.3584978313588533E+00
-.3556197304485057E+00 -.3525933395158403E+00 -.3494355970782232E+00 -.3461637121739413E+00 -.3427951652555533E+00
-.3393477152311366E+00 -.3358393923947306E+00 -.3322884992942253E+00 -.3287136132808998E+00 -.3251335847316338E+00
-.3215675361705643E+00 -.3180348636551846E+00 -.3145552420514141E+00 -.3111486121132469E+00 -.3078351890706860E+00
-.3046354624908271E+00 -.3015702053924932E+00 -.2986604477659090E+00 -.2959232163194039E+00 -.2933588372618515E+00
-.2909634438715918E+00 -.2887330636936535E+00 -.2866636501696699E+00 -.2847510735507021E+00 -.2829911303080191E+00
-.2813795118563225E+00 -.2799118361981145E+00 -.2785836378396533E+00 -.2773903751332763E+00 -.2763274048231892E+00
-.2753900089512066E+00 -.2745733862817530E+00 -.2738726568414626E+00 -.2732828430656020E+00 -.2727988908775439E+00
-.2724156631382264E+00 -.2721279418288067E+00 -.2719304149570387E+00 -.2718175521257932E+00 -.2717798568946992E+00
-.2718034028989116E+00 -.2718738430040791E+00 -.2719766379859072E+00 -.2720970525873662E+00 -.2722201543108572E+00
-.2723308143967511E+00 -.2724137089805189E+00 -.2724533169983178E+00 -.2724339197500952E+00 -.2723396065154097E+00
-.2721542687894976E+00 -.2718615992495707E+00 -.2714450937968219E+00 -.2708880593984306E+00 -.2701736029093981E+00
-.2692846302798272E+00 -.2682038528479193E+00 -.2669137949008750E+00 -.2653967786534618E+00 -.2636387858459801E+00
-.2616453800337228E+00 -.2594285073255076E+00 -.2570002802058315E+00 -.2543729770585219E+00 -.2515590550672238E+00
-.2485711460881149E+00 -.2454220481244490E+00 -.2421247265216467E+00 -.2386923246003344E+00 -.2351381577175200E+00
-.2314757093952125E+00 -.2277186323689937E+00 -.2238807553271985E+00 -.2199760774683704E+00 -.2160187678332737E+00
-.2120231669902261E+00 -.2080037881979829E+00 -.2039753148513362E+00 -.1999526015098063E+00 -.1959505099020698E+00
-.1919765881430281E+00 -.1880281209010164E+00 -.1841015989863406E+00 -.1801934695959056E+00 -.1763001303217470E+00
-.1724179345467905E+00 -.1685431905631733E+00 -.1646721623507272E+00 -.1608010653842216E+00 -.1569260708149286E+00
-.1530433044168160E+00 -.1491488468255947E+00 -.1452387316294702E+00 -.1413089476444055E+00 -.1373554381261989E+00
-.1333741002356674E+00 -.1293607859126078E+00 -.1253113015302932E+00 -.1212214077978929E+00 -.1170868183522028E+00
-.1129045146135376E+00 -.1086801476054160E+00 -.1044229792732904E+00 -.1001423851103594E+00 -.9584784298477242E-01
-.9154893291497139E-01 -.8725533785692656E-01 -.8297684555249343E-01 -.7872334225272501E-01 -.7450481843782950E-01
-.7033136811227654E-01 -.6621319078131394E-01 -.6216058129522849E-01 -.5818394059599259E-01 -.5429377401389935E-01
-.5050069231555111E-01 -.4681539917518146E-01 -.4324870599652905E-01 -.3981152972142048E-01 -.3651489185899832E-01
-.3336980611140765E-01 -.3037920273040303E-01 -.2753180419521500E-01 -.2481477921485156E-01 -.2221514347878659E-01
-.1971977409618434E-01 -.1731540542965125E-01 -.1498862439476686E-01 -.1272586918360099E-01 -.1051343682833896E-01
-.8337480305759598E-02 -.6184005482103594E-02 -.4038872717165966E-02 -.1887798966152038E-02 .2836446010563533E-03
.2490032399763753E-02 .4746082249173866E-02 .7066657271060555E-02 .9466768535362083E-02 .1196156994742994E-01
.1456635786404204E-01 .1729417943530846E-01 .2013725312434113E-01 .2307686737133694E-01 .2609402994940971E-01
.2916955935385089E-01 .3228408260020844E-01 .3541803266535424E-01 .3855165252210178E-01 .4166499395887915E-01
.4473791366829467E-01 .4775008008443356E-01 .5068097087700234E-01 .5350987112756814E-01 .5621586658906020E-01
.5877786228798557E-01 .6117457007247489E-01 .6338450831723220E-01 .6538599120310588E-01 .6715716151556421E-01
.6867596474702412E-01 .6992020061467003E-01 .7087685905817398E-01 .7155349211653018E-01 .7196046853612625E-01
.7210827035739122E-01 .7200748082927441E-01 .7166882712307203E-01 .7110313766492736E-01 .7032135525655768E-01
.6933452637297975E-01 .6815383747114769E-01 .6679057704164479E-01 .6525614821307772E-01 .6356206237706512E-01
.6171996325740964E-01 .5974160017180818E-01 .5763883691344800E-01 .5542364917423095E-01 .5310813822343591E-01
.5070451420587369E-01 .4822510192641805E-01 .4568234074210402E-01 .4308878975573052E-01 .4045711993922230E-01
.3780011746566179E-01 .3513068470323623E-01 .3246183888572340E-01 .2980671181216162E-01 .2717855138978069E-01
.2459072232510580E-01 .2205670028976958E-01 .1959007790992427E-01 .1720456520230011E-01 .1491398852011636E-01
.1273228228915098E-01 .1067349996266940E-01 .8751814051672784E-02 .6981511845598055E-02 .5376986850074318E-02
.3952753345481077E-02 .2723446731276420E-02 .1703814503805574E-02 .9087095836724230E-03 .3531070783703085E-03
.5210567941474923E-04 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .2209424739940843E+00 .4392964267274944E+00 .6550618582000848E+00 .8682387684119033E+00
.1078827157362951E+01 .1286827025053227E+01 .1492238371482731E+01 .1695061196651854E+01 .1895295500559864E+01
.2092941283207104E+01 .2287998544593571E+01 .2480467284719266E+01 .2670347503584192E+01 .2857639201189026E+01
.3042342377532457E+01 .3224457032615116E+01 .3403983166437003E+01 .3580920778998121E+01 .3755269870298465E+01
.3927030440339014E+01 .4096202489117864E+01 .4262786016635943E+01 .4426781022893252E+01 .4588187507889787E+01
.4747005471625553E+01 .4903234914101813E+01 .5056875835316083E+01 .5207928235269582E+01 .5356392113962311E+01
.5502267471394268E+01 .5645554307566208E+01 .5786252622476647E+01 .5924362416126314E+01 .6059883688516036E+01
.6192816439644186E+01 .6323160669511565E+01 .6450916378119070E+01 .6576083565464927E+01 .6698662231550014E+01
.6818652376375305E+01 .6936053999938872E+01 .7050867102241670E+01 .7163091683284744E+01 .7272727743066021E+01
.7379775281586526E+01 .7484234298847388E+01 .7586104794846375E+01 .7685386769584591E+01 .7782080223063231E+01
.7876185155279930E+01 .7967701566235855E+01 .8056629455932281E+01 .8142968824366690E+01 .8226719671540327E+01
.8307881997454530E+01 .8386455802106649E+01 .8462441085498002E+01 .8535837847629987E+01 .8606646088499817E+01
.8674865808108875E+01 .8740497006457161E+01 .8803539683546187E+01 .8863993839372956E+01 .8921859473938950E+01
.8977136587245756E+01 .9029825179290238E+01 .9079925250073947E+01 .9127436799598534E+01 .9172359827860722E+01
.9214694334862143E+01 .9254440320604514E+01 .9291597785084415E+01 .9326166728303543E+01 .9358147150263697E+01
.9387539050961310E+01 .9414342430398143E+01 .9438557288576085E+01 .9460183625491400E+01 .9479221441145947E+01
.9495670735541678E+01 .9509531508674701E+01 .9520803760546961E+01 .9529487491160465E+01 .9535582700511204E+01
.9539089388601168E+01 .9540007555432462E+01 .9538337201000912E+01 .9534078325308586E+01 .9527230928357660E+01
.9517795010143818E+01 .9505770570670315E+01 .9491157609934948E+01 .9473956127939932E+01 .9454166124684178E+01
.9431787600166512E+01 .9406820554389252E+01 .9379264987351242E+01 .9349120899051286E+01 .9316388289491773E+01
.9281067158671503E+01 .9243157506589267E+01 .9202659333247496E+01 .9159572638644974E+01 .9113897422780447E+01
.9065633685656419E+01 .9014781427271650E+01 .8961340647624830E+01 .8905311346718548E+01 .8846693524550201E+01
.8785487181122413E+01 .8721692316433884E+01 .8655308930483239E+01 .8586337023273204E+01 .8514776594802424E+01
.8440627645069487E+01 .8363890174077200E+01 .8284564181824157E+01 .8202649668308942E+01 .8118146633534399E+01
.8031055077499101E+01 .7941375000202331E+01 .7849106401644793E+01 .7754249281826503E+01 .7656803640748207E+01
.7556769478408398E+01 .7454146794807837E+01 .7348935589947281E+01 .7241135863825208E+01 .7130747616442375E+01
.7017770847798774E+01 .6902205557895220E+01 .6784051746730107E+01 .6663309414304244E+01 .6539978560618436E+01
.6414059185671051E+01 .6285551289463329E+01 .6154454871994429E+01 .6020769933265199E+01 .5884496473275215E+01
.5745634492024043E+01 .5604183989512550E+01 .5460144965739862E+01 .5313517420706860E+01 .5164301354412885E+01
.5012496766858366E+01 .4858103658042880E+01 .4701122027966629E+01 .4541551876629744E+01 .4379393204031981E+01
.4214646010173595E+01 .4047311830617288E+01 .3880933829640113E+01 .3718756719773284E+01 .3560782652971775E+01
.3407010413986128E+01 .3257435677271094E+01 .3112050272768569E+01 .2970842772929016E+01 .2833798450750018E+01
.2700899389676822E+01 .2572124046277336E+01 .2447447421411769E+01 .2326841276324783E+01 .2210274110901166E+01
.2097710992111366E+01 .1989113357999751E+01 .1884439458058051E+01 .1783644216919808E+01 .1686679294014270E+01
.1593492550227746E+01 .1504023948064847E+01 .1418199464266436E+01 .1335940181594059E+01 .1257162916361808E+01
.1181780974124123E+01 .1109703895628567E+01 .1040837626670079E+01 .9750840333635576E+00 .9123413133459369E+00
.8525039426027272E+00 .7954627409090412E+00 .7411046008093585E+00 .6893126244475551E+00 .6399662230470863E+00
.5929411022689901E+00 .5481091557981621E+00 .5053416656268865E+00 .4645559195835876E+00 .4257052780057041E+00
.3887423380333792E+00 .3536177270895351E+00 .3202803738468178E+00 .2886774084000946E+00 .2587542593217028E+00
.2304543418843827E+00 .2037193821756237E+00 .1784893056731827E+00 .1547023097447133E+00 .1322946536756202E+00
.1112008446407951E+00 .9135360553284230E-01 .7268390264488955E-01 .5512083221232571E-01 .3859831685937611E-01
.2307619759037353E-01 .8520372321243436E-02 -.5104275642059319E-02 -.1783389533534428E-01 -.2970559518798794E-01
-.4075746598542723E-01 -.5102858172192340E-01 -.6055907050881382E-01 -.6939001573814212E-01 -.7756349294825930E-01
-.8512254176288052E-01 -.9211126500930680E-01 -.9857472104224708E-01 -.1045589619369042E+00 -.1101110137618236E+00
-.1152785491303055E+00 -.1200931324378133E+00 -.1245635271740657E+00 -.1286970357126950E+00 -.1325012041356605E+00
-.1359838026940559E+00 -.1391528186837901E+00 -.1420164556320926E+00 -.1445831483526993E+00 -.1468615659647161E+00
-.1488605919993730E+00 -.1505893302206378E+00 -.1520571060956502E+00 -.1532734866067605E+00 -.1542482515205190E+00
-.1549914038637215E+00 -.1555131617926425E+00 -.1558241590631938E+00 -.1559366263042575E+00 -.1558637170598816E+00
-.1556188436311800E+00 -.1552156944919085E+00 -.1546682131913713E+00 -.1539906036002086E+00 -.1531973278059599E+00
-.1523031157558788E+00 -.1513229576224851E+00 -.1502721032190171E+00 -.1491660631733308E+00 -.1480206115009889E+00
-.1468517836490245E+00 -.1456758753732737E+00 -.1445094445292190E+00 -.1433693011513725E+00 -.1422686708353889E+00
-.1412114364546855E+00 -.1402000757089875E+00 -.1392370971341068E+00 -.1383250318907418E+00 -.1374664423430978E+00
-.1366639191743305E+00 -.1359200848267668E+00 -.1352375838047435E+00 -.1346190913572792E+00 -.1340673114456305E+00
-.1335849793657890E+00 -.1331748541985305E+00 -.1328397236030664E+00 -.1325824048187538E+00 -.1324057458191993E+00
-.1323129056680658E+00 -.1323122202116708E+00 -.1324166112066185E+00 -.1326393256108624E+00 -.1329937883010500E+00
-.1334935924733793E+00 -.1341525123533072E+00 -.1349844997979943E+00 -.1360036905308308E+00 -.1372243800335815E+00
-.1386610485297563E+00 -.1403283527387953E+00 -.1422411383257967E+00 -.1444144050481936E+00 -.1468633380794097E+00
-.1496033001369381E+00 -.1526498423595053E+00 -.1560132362667408E+00 -.1596782278818299E+00 -.1636217674449764E+00
-.1678204504027987E+00 -.1722505038944862E+00 -.1768877921546932E+00 -.1817078256574189E+00 -.1866857570509682E+00
-.1917963774255721E+00 -.1970141135164888E+00 -.2023130370408726E+00 -.2076668600109386E+00 -.2130489330023867E+00
-.2184322475544282E+00 -.2237894366273707E+00 -.2290927734996147E+00 -.2343142564801698E+00 -.2394308754513313E+00
-.2444275260964426E+00 -.2492896184597063E+00 -.2540023832972190E+00 -.2585508911759445E+00 -.2629200396789534E+00
-.2670945523591232E+00 -.2710589738123929E+00 -.2747976845353001E+00 -.2782948988311975E+00 -.2815346537616368E+00
-.2845008089206139E+00 -.2871770523504767E+00 -.2895469163004090E+00 -.2915937513406375E+00 -.2933007332651287E+00
-.2946530101337157E+00 -.2956557587457520E+00 -.2963252454834686E+00 -.2966780903567258E+00 -.2967311431946738E+00
-.2965015286882157E+00 -.2960066004063769E+00 -.2952639557010462E+00 -.2942914278897814E+00 -.2931071107282248E+00
-.2917293373100572E+00 -.2901766823291965E+00 -.2884679610246159E+00 -.2866222394465452E+00 -.2846588285504644E+00
-.2825972803723201E+00 -.2804573827914740E+00 -.2782531490380290E+00 -.2759819014967493E+00 -.2736380034078210E+00
-.2712157559784202E+00 -.2687093971160091E+00 -.2661131085496804E+00 -.2634210079906966E+00 -.2606271517693351E+00
-.2577255298708780E+00 -.2547100801748075E+00 -.2515746749123875E+00 -.2483131248849721E+00 -.2449191745573953E+00
-.2413865150880566E+00 -.2377087743499874E+00 -.2338795176156178E+00 -.2298926765264895E+00 -.2257515250223109E+00
-.2214684984549724E+00 -.2170565553164004E+00 -.2125288089858311E+00 -.2078985312385325E+00 -.2031791529086517E+00
-.1983842585065356E+00 -.1935275888413154E+00 -.1886230417836252E+00 -.1836846727307342E+00 -.1787266922114074E+00
-.1737634672842359E+00 -.1688095243374990E+00 -.1638795420897447E+00 -.1589883570881579E+00 -.1541509623813518E+00
-.1493798659456150E+00 -.1446735338640721E+00 -.1400256909661041E+00 -.1354299843603148E+00 -.1308799877974840E+00
-.1263691957706397E+00 -.1218910271991022E+00 -.1174388269124981E+00 -.1130058650422179E+00 -.1085853350302132E+00
-.1041703536133406E+00 -.9975396334224737E-01 -.9532913131261016E-01 -.9088874871830675E-01 -.8642563072705180E-01
-.8193251761051551E-01 -.7740219012058755E-01 -.7283666388215396E-01 -.6825397479021417E-01 -.6367392018320149E-01
-.5911650037740841E-01 -.5460192263855500E-01 -.5015059201859125E-01 -.4578311720930592E-01 -.4152031045491861E-01
-.3738319287646906E-01 -.3339298182769559E-01 -.2957109567001839E-01 -.2593915857558169E-01 -.2251900384043639E-01
-.1933266456036960E-01 -.1640236700648134E-01 -.1375054727884205E-01 -.1139764288353926E-01 -.9340416855021865E-02
-.7560961315349696E-02 -.6040973275541000E-02 -.4761949151151526E-02 -.3705192987056694E-02 -.2851785081969986E-02
-.2182617030581948E-02 -.1678379077588851E-02 -.1319566100912518E-02 -.1086458522301563E-02 -.9591414432956523E-03
-.9174996922633452E-03 -.9412183748858450E-03 -.1009776903923817E-02 -.1102454870544148E-02 -.1198333511339291E-02
-.1280885199028959E-02 -.1347974022774505E-02 -.1400319629688681E-02 -.1438649080635745E-02 -.1463697131537626E-02
-.1476206371323414E-02 -.1476928046748688E-02 -.1466620766672866E-02 -.1446050983771765E-02 -.1415992706801475E-02
-.1377228711591492E-02 -.1330549154996390E-02 -.1276752080709417E-02 -.1216643168134813E-02 -.1151036540837537E-02
-.1080753939921076E-02 -.1006624957073837E-02 -.9294870030185789E-03 -.8501855598762854E-03 -.7695739245307117E-03
-.6885132366654199E-03 -.6078725679169389E-03 -.5285289028662257E-03 -.4513670206781124E-03 -.3772796090312828E-03
-.3071673280630908E-03 -.2419388127348892E-03 -.1825102489851017E-03 -.1298058724875971E-03 -.8475785745926874E-04
-.4830664117880472E-04 -.2139973884255494E-04 -.4992934119530975E-05 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00

163
examples/PACKAGES/USER-MISC/basal/in.basal Normal file
View File

@ -0,0 +1,163 @@
############################################################################
# Input file for investigating twinning nucleation under uniaxial loading with basal plane vector analysis
# Christopher Barrett, March 2013
# This script requires a Mg pair potential file to be in the same directory.
# fname is the file name. It is necessary for loops to work correctly. (See jump command)
variable fname index in.basal
######################################
# POTENTIAL VARIABLES
# lattice parameters and the minimum energy per atom which should be obtained with the current pair potential and homogeneous lattice
variable lx equal 3.181269601
variable b equal sqrt(3)
variable c equal sqrt(8/3)
variable ly equal ${b}*${lx}
variable lz equal ${c}*${lx}
variable pairlocation index almg.liu
variable pairstyle index eam/alloy/opt
######################################
# EQUILIBRATION/DEFORMATION VARIABLES
# eqpress = 10 bar = 1 MPa
# tstep (the timestep) is set to a default value of 0.001 (1 fs)
# seed randomizes the velocity
# srate is the rate of strain in 1/s
# Ndump is the number of timesteps in between each dump of the atom coordinates
variable tstep equal 0.001
variable seed equal 95812384
variable srate equal 1e9
######################################
# INITIALIZATION
units metal
dimension 3
boundary s s s
atom_style atomic
######################################
# ATOM BUILD
atom_modify map array
# lattice custom scale a1 "coordinates of a1" a2 "coordinates of a2" a3 "coordinates of a3" basis "atom1 coordinates" basis "atom2 coordinates" basis "atom3 coordinates" basis "atom4 coordinates" orient x "crystallagraphic orientation of x axis" orient y "crystallagraphic orientation of y axis" z "crystallagraphic orientation of z axis"
lattice custom 3.181269601 a1 1 0 0 a2 0 1.732050808 0 a3 0 0 1.632993162 basis 0.0 0.0 0.0 basis 0.5 0.5 0 basis 0 0.3333333 0.5 basis 0.5 0.833333 0.5 orient x 0 1 1 orient y 1 0 0 orient z 0 1 -1
variable multiple equal 20
variable mx equal "v_lx*v_multiple"
variable my equal "v_ly*v_multiple"
variable mz equal "v_lz*v_multiple"
# the simulation region should be from 0 to a multiple of the periodic boundary in x, y and z.
region whole block 0 ${mz} 0 ${mx} 0 ${my} units box
create_box 2 whole
create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1
region fixed1 block INF INF INF INF INF 10 units box
region fixed2 block INF INF INF INF 100 INF units box
group lower region fixed1
group upper region fixed2
group boundary union upper lower
group mobile subtract all boundary
variable natoms equal "count(all)"
print "# of atoms are: ${natoms}"
######################################
# INTERATOMIC POTENTIAL
pair_style ${pairstyle}
pair_coeff * * ${pairlocation} Mg Mg
######################################
# COMPUTES REQUIRED
compute csym all centro/atom 12
compute eng all pe/atom
compute eatoms all reduce sum c_eng
compute basal all basal/atom
######################################
# MINIMIZATION
# Primarily adjusts the c/a ratio to value predicted by EAM potential
reset_timestep 0
thermo 1
thermo_style custom step pe c_eatoms
min_style cg
minimize 1e-15 1e-15 1000 2000
variable eminimum equal "c_eatoms / count(all)"
print "%%e(it,1)=${eminimum}"
######################################
# EQUILIBRATION
reset_timestep 0
timestep ${tstep}
# atoms are given a random velocity based on a temperature of 100K.
velocity all create 100 ${seed} mom yes rot no
# temperature and pressure are set to 100 and 0
fix 1 all nve
# Set thermo output
thermo 100
thermo_style custom step lx ly lz press pxx pyy pzz pe temp
# Run for at least 2 picosecond (assuming 1 fs timestep)
run 2000
# Loop to run until pressure is below the variable eqpress (defined at beginning of file)
label loopeq
variable eq loop 100
run 250
variable converge equal press
if "${converge} <= 0" then "variable converge equal -press" else "variable converge equal press"
if "${converge} <= 50" then "jump ${fname} breakeq"
next eq
jump ${fname} loopeq
label breakeq
# Store length for strain rate calculations
variable tmp equal "lx"
variable L0 equal ${tmp}
print "Initial Length, L0: ${L0}"
unfix 1
######################################
# DEFORMATION
reset_timestep 0
timestep ${tstep}
# Impose constant strain rate
variable srate1 equal "v_srate / 1.0e10"
velocity upper set 0.0 NULL 0.0 units box
velocity lower set 0.0 NULL 0.0 units box
fix 2 upper setforce 0.0 NULL 0.0
fix 3 lower setforce 0.0 NULL 0.0
fix 1 all nve
# Output strain and stress info to file
# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
# p2 is in GPa
variable strain equal "(lx - v_L0)/v_L0"
variable p1 equal "v_strain"
variable p2 equal "-pxz/10000"
variable p3 equal "lx"
variable p4 equal "temp"
variable p5 equal "pe"
variable p6 equal "ke"
fix def1 all print 100 "${p1} ${p2} ${p3} ${p4} ${p5} ${p6}" file output.def1.txt screen no
# Dump coordinates to file (for void size calculations)
dump 1 all custom 1000 output.dump.* id x y z c_basal[1] c_basal[2] c_basal[3]
# Display thermo
thermo_style custom step v_strain pxz lx temp pe ke
restart 50000 output.restart
# run deformation for 100000 timesteps (10% strain assuming 1 fs timestep and 1e9/s strainrate)
variable runtime equal 0
label loop
displace_atoms all ramp x 0.0 ${srate1} z 10 100 units box
run 100
variable runtime equal ${runtime}+100
if "${runtime} < 100000" then "jump ${fname} loop"
######################################
# SIMULATION DONE
print "All done"

1
examples/PACKAGES/USER-MISC/cauchy/NiAlH_jea.eam.alloy Symbolic link
View File

@ -0,0 +1 @@
../../../../potentials/NiAlH_jea.eam.alloy

10
examples/PACKAGES/USER-MISC/cauchy/README Normal file
View File

@ -0,0 +1,10 @@
Run this example by executing:
% lmp -in in.cauchystat
Note that this example use an EAM potential, and therefore must be
run with a LAMMPS executable built with the MANYBODY package.
The first cauchystat fix equilibrates the temperature at zero stress,
the second fix applies a shear stress. Output in avg.txt shows
convergence to correct values.

68
examples/PACKAGES/USER-MISC/cauchy/in.cauchystat Normal file
View File

@ -0,0 +1,68 @@
units metal
atom_style atomic
atom_modify map array
# Box and atom positions:
boundary p p p
# Defining lattice and creating simulation
# box with atoms inside
lattice fcc 4.05
region simbox prism 0 5 0 5 0 5 0 0 0 units lattice
create_box 2 simbox
create_atoms 2 box
# Atomic mass:
mass 1 58.69
mass 2 26.98154
# Potential, Al fcc crystal
pair_style eam/alloy
pair_coeff * * NiAlH_jea.eam.alloy Ni Al
neigh_modify delay 5
thermo 100
thermo_style custom step temp pxx pyy pzz pxy pxz pyz
compute cna all cna/atom 2.8
fix 1 all npt/cauchy temp 600.0 600.0 1.0 &
x 0.0 0.0 0.1 &
y 0.0 0.0 0.1 &
z 0.0 0.0 0.1 &
couple none alpha 0.001 continue no
# dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna
timestep 0.002
variable px equal pxx
variable py equal pyy
variable pz equal pzz
variable sxy equal pxy
variable sxz equal pxz
variable syz equal pyz
variable t equal temp
fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt
variable lx equal lx
variable ly equal ly
variable lz equal ly
variable xy equal xy
variable xz equal xz
variable yz equal yz
fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt
velocity all create 1200 4928459 rot yes dist gaussian
run 1000
fix 1 all npt/cauchy temp 600.0 600.0 1.0 &
x 0.0 0.0 0.1 &
y 0.0 0.0 0.1 &
z 0.0 0.0 0.1 &
xy -10000.0 -10000.0 0.1 &
couple none alpha 0.001 continue yes
run 1000

171
examples/PACKAGES/USER-MISC/cauchy/log.2Jun2020.cauchystat.g++.1 Normal file
View File

@ -0,0 +1,171 @@
LAMMPS (2 Jun 2020)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style atomic
atom_modify map array
# Box and atom positions:
boundary p p p
# Defining lattice and creating simulation
# box with atoms inside
lattice fcc 4.05
Lattice spacing in x,y,z = 4.05 4.05 4.05
region simbox prism 0 5 0 5 0 5 0 0 0 units lattice
create_box 2 simbox
Created triclinic box = (0.0 0.0 0.0) to (20.25 20.25 20.25) with tilt (0.0 0.0 0.0)
1 by 1 by 1 MPI processor grid
create_atoms 2 box
Created 500 atoms
create_atoms CPU = 0.000 seconds
# Atomic mass:
mass 1 58.69
mass 2 26.98154
# Potential, Al fcc crystal
pair_style eam/alloy
pair_coeff * * NiAlH_jea.eam.alloy Ni Al
Reading potential file NiAlH_jea.eam.alloy with DATE: 2007-11-30
neigh_modify delay 5
thermo 100
thermo_style custom step temp pxx pyy pzz pxy pxz pyz
compute cna all cna/atom 2.8
fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none alpha 0.001 continue no
Using fix npt/cauchy with alpha=0.001000
this is NOT a continuation run
# dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna
timestep 0.002
variable px equal pxx
variable py equal pyy
variable pz equal pzz
variable sxy equal pxy
variable sxz equal pxz
variable syz equal pyz
variable t equal temp
fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt
variable lx equal lx
variable ly equal ly
variable lz equal ly
variable xy equal xy
variable xz equal xz
variable yz equal yz
fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt
velocity all create 1200 4928459 rot yes dist gaussian
run 1000
Neighbor list info ...
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.65
ghost atom cutoff = 7.65
binsize = 3.825, bins = 6 6 6
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair eam/alloy, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
(2) compute cna/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.04 | 4.04 | 4.04 Mbytes
Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
0 1200 9859.2374 9729.7389 10279.526 -110.10907 -391.60768 295.10918
100 461.95579 11262.405 9918.4702 7373.1896 1389.9833 -165.54737 -128.04989
200 452.7497 4758.0631 6285.2022 9593.9725 389.15901 835.71435 -1853.9679
300 451.50974 7980.6036 7524.3514 9584.5276 297.33672 -154.88768 -1927.573
400 461.52812 5074.9544 4877.0864 2689.9029 389.66084 224.44814 563.12739
500 458.17416 7672.6668 5358.5073 4670.0236 -1251.047 1175.8268 -373.96822
600 461.28593 3629.8562 7265.1611 6970.1746 523.3139 1295.8252 -121.17116
700 466.86592 5224.2421 4121.434 4368.4226 230.85768 -65.765274 -1271.8354
800 491.38828 -233.79818 2799.6028 5023.998 919.08469 -411.66796 422.33219
900 473.16465 6486.5426 4028.6955 2503.9771 451.96928 1309.8322 -557.83472
1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883
Loop time of 0.667831 on 1 procs for 1000 steps with 500 atoms
Performance: 258.748 ns/day, 0.093 hours/ns, 1497.385 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.60535 | 0.60535 | 0.60535 | 0.0 | 90.64
Neigh | 0.031207 | 0.031207 | 0.031207 | 0.0 | 4.67
Comm | 0.0072828 | 0.0072828 | 0.0072828 | 0.0 | 1.09
Output | 0.00013593 | 0.00013593 | 0.00013593 | 0.0 | 0.02
Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 3.25
Other | | 0.002176 | | | 0.33
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2017 ave 2017 max 2017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 24689 ave 24689 max 24689 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 24689
Ave neighs/atom = 49.378
Neighbor list builds = 34
Dangerous builds = 0
fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none alpha 0.001 continue yes
Using fix npt/cauchy with alpha=0.001000
this is a continuation run
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes
Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883
1100 471.04772 5593.1614 5874.9866 3608.9922 -1861.938 459.86813 -813.36883
1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2197 -1285.2197 748.05138
1300 465.46146 4909.5722 2880.9183 4995.0092 -2860.6934 -895.40937 -382.07529
1400 508.53262 92.575576 3722.114 557.50955 -3121.7616 349.61453 194.50883
1500 498.3458 -5755.2341 -3798.1481 -1445.2041 -3218.0889 1733.9101 -555.96313
1600 546.45888 -257.8015 407.74313 -39.808565 -3578.1152 1438.3545 -1710.3112
1700 570.72803 -2951.9777 -622.89115 1138.4111 -4573.8049 -984.65144 2906.3201
1800 650.7567 6086.093 1111.3418 1726.5919 -3504.6481 1140.9639 414.77939
1900 690.31291 2762.9298 -609.22637 289.53512 -3788.5686 -1307.3139 759.83909
2000 724.0376 -676.49959 522.5367 -468.29812 -6602.9226 -1712.1389 46.769914
Loop time of 0.665662 on 1 procs for 1000 steps with 500 atoms
Performance: 259.591 ns/day, 0.092 hours/ns, 1502.265 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.56182 | 0.56182 | 0.56182 | 0.0 | 84.40
Neigh | 0.069662 | 0.069662 | 0.069662 | 0.0 | 10.47
Comm | 0.0090612 | 0.0090612 | 0.0090612 | 0.0 | 1.36
Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.02
Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 3.40
Other | | 0.00232 | | | 0.35
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2044 ave 2044 max 2044 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23800 ave 23800 max 23800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 23800
Ave neighs/atom = 47.6
Neighbor list builds = 77
Dangerous builds = 0
Total wall time: 0:00:01

36
examples/PACKAGES/USER-MISC/charge_regulation/README Normal file
View File

@ -0,0 +1,36 @@
This directory has two input scripts that illustrates how to use fix
charge_regulation in LAMMPS to perform coarse-grained molecular dynamics
(MD) simulations with incorporation of charge regulation effects. The
charge regulation is implemented via Monte Carlo (MC) sampling following
the reaction ensemble MC approach, producing a MC/MD hybrid tool for
modeling charge regulation in solvated systems.
The script `in.chreg-acid` sets up a simple weak acid electrolyte
(pH=7,pKa=6,pI=3). Four different types of MC moves are implemented:
acid protonation & de-protonation, and monovalent ion pair insertion and
deletion. Note here we have grouped all free monovalent ions into a
single type, a physically natural choice on the level of coarse-grained
primitive electrolyte models, which increases the calculation
performance but has no effects on thermodynamic observables. The
variables such as pH, pKa, pI, and lb at the top of the input script can
be adjusted to play with various simulation parameters. The cumulative
MC attempted moves and cumulative number of accepted moves, as well as,
current number of neutral and charged acid particles, neutral and
charged base particles (in this example always 0), and the current
number of free cations and anions in the system are printed in the
output.
The script `in.chreg-polymer` sets up a weak poly-electrolyte chain of
N=80 beads. Each bead is a weak acid with pKa=5 and solution has pH=7
and monovalent salt chemical potential pI=3. In this example, we choose
to treat salt ions, protons, and hydroxyl ions separately, which results
in 5 types of MC moves: acid [type 1] protonation & de-protonation (with
protons [type 4] insertion & deletion), acid [type 1] protonation &
de-protonation (with salt cation [type 2] insertion & deletion), water
self-ionization (insertion and deletion of proton [type4] and hydroxyl
ion [type 5] pair), insertion and deletion of monovalent salt pair [type
2 and type 3] , insertion and deletion of a proton [type4] and salt
anion [type 3]. The current number of neutral and charged acid
particles, the current number of free salt cations and anions, and the
current number of protons and hydroxyl ions are printed in the output.

235
examples/PACKAGES/USER-MISC/charge_regulation/data.chreg-acid Normal file
View File

@ -0,0 +1,235 @@
LAMMPS data file generated by get_input.py
219 atoms
3 atom types
-2.5000000000000000e+01 2.5000000000000000e+01 xlo xhi
-2.5000000000000000e+01 2.5000000000000000e+01 ylo yhi
-2.5000000000000000e+01 2.5000000000000000e+01 zlo zhi
Masses
1 1
2 1
3 1
Atoms
1 1 0 2.5983275747497636 -8.368052973860795 20.001288664343484
2 1 -1 -18.182868728594865 -8.079792367885453 8.253737231981816
3 1 -1 -17.437350808966414 8.120411567445771 10.747650340639332
4 1 -1 6.502476583291578 -23.497326620756837 19.948223080086798
5 1 -1 -22.528179279677296 -18.783433570718127 -17.964657736688018
6 1 -1 -9.713496019164342 18.97235576760402 -19.495620818582825
7 1 -1 -12.831976006720659 0.12265736526942561 -21.679396938423718
8 1 -1 20.909063679212295 -2.16535062758771 0.46197866620165584
9 1 -1 23.86211981166997 24.024928465132284 10.534067202515907
10 1 -1 -0.5289298325031275 23.820222457999776 -2.657199543669442
11 1 -1 9.57021229491361 11.973871502198485 3.4206509716759186
12 1 -1 -10.201559985782705 7.557482594092384 12.07004973873643
13 1 -1 4.898458045226889 2.0169997859717945 -20.765285372762087
14 1 -1 -24.086606883730077 4.424991619615298 -4.204294764756856
15 1 -1 3.6837161829600795 -4.763233144818308 -12.75873457519811
16 1 -1 -12.217842496816345 -17.720229208905618 -13.556354139556914
17 1 -1 -21.456229140133704 -7.423996317612119 -6.94398044071275
18 1 -1 13.697298849253912 8.503639732052164 8.085487457359058
19 1 -1 -5.764222710061347 11.49890485049034 -5.1113880296575935
20 1 -1 3.9944161041544426 16.928204188257893 -14.875635895409372
21 1 -1 4.509525276444776 16.63590711792657 -22.21846494992397
22 1 -1 22.115374932704306 -18.97293932558108 -23.982486000144267
23 1 -1 14.169061011408473 -16.69837647199978 13.779039228068108
24 1 -1 17.186846147657228 8.827459489898189 23.055435051390333
25 1 -1 2.9822901981431045 -16.83687718528342 -21.278623587083484
26 1 -1 16.657554689423897 -1.6217275605348647 -11.315859420404218
27 1 -1 19.215533149393543 -15.512634977936068 7.2701088767584565
28 1 -1 -8.886744157248422 -24.09644410100167 4.013016013803799
29 1 -1 20.99918340066754 4.4716257356730225 0.3847245765737597
30 1 -1 1.3442294253060716 5.601341425720583 -14.918594492786674
31 1 -1 -6.962977050326831 20.470183675946515 -16.37885865567279
32 1 -1 -9.98531733187143 9.52233798117566 -24.979630708193724
33 1 -1 -17.327989778292306 5.761352103841766 5.720220488689204
34 1 -1 5.168359673466362 -23.698812306679418 2.6199762372169744
35 1 -1 18.978042448492154 6.41188742965139 6.31975357155018
36 1 -1 -16.38534911663758 -14.8262205163943 4.125239045887575
37 1 -1 7.974455406459249 -18.88332583451115 11.00721254217055
38 1 -1 13.779816416416402 1.8581999350851426 9.104219696003227
39 1 -1 -23.90949397031401 -3.346877828308571 -10.228782973473443
40 1 -1 21.61647622174447 8.443955423089903 -19.12066464239769
41 1 -1 -8.823979405515548 14.461154001848172 16.061704411241706
42 1 -1 -2.4406878944912513 12.5535360118296 20.606764200087852
43 1 -1 -18.459404356124697 15.260951448001258 21.187332685021346
44 1 -1 2.2354003384439878 -23.350013178190736 11.369307324043625
45 1 -1 15.595889705552018 -6.6075680254604805 5.434256329408505
46 1 -1 -17.528243443870238 4.109747707896265 -1.4167331089310942
47 1 -1 2.161977144405782 -16.511059804921263 -12.186191310598671
48 1 -1 -8.685671837367341 -7.0743613044263185 -1.1561844713769105
49 1 -1 15.62258718398045 -6.559293763708908 20.556775995508488
50 1 -1 -6.965207014475155 -14.348784897390543 -14.421447863144754
51 1 -1 -12.099361509567913 -24.62785640990423 -15.839126670614329
52 1 -1 6.673854222058246 7.83575773885061 -9.714128155619994
53 1 -1 -17.413453800948826 12.386754276446203 -16.882300786608994
54 1 -1 21.8966589175091 12.485943283688762 -14.553421680298634
55 1 -1 -8.37629917390651 -24.783875012947064 7.454467809536389
56 1 -1 14.081149297694104 -21.719204113108943 -17.447225564400064
57 1 -1 4.681992702049627 1.9719544892622558 -7.823736613205725
58 1 -1 4.353171917533494 15.86928389762705 24.669680272563014
59 1 -1 23.31502072066573 -4.685724298328946 2.459643890128799
60 1 -1 7.0470920520598455 23.016693234922386 -13.139471333592677
61 1 -1 11.725555941181668 -15.809323171320772 -1.6292879532275037
62 1 -1 -20.36388898925061 -12.084932320023162 -22.816700826388757
63 1 -1 -2.492146614764735 -0.7314052253623018 -15.89959178250266
64 1 -1 -22.45303825831233 -11.27996814407809 -9.553770912146142
65 1 -1 24.76771926037101 20.128947543233757 10.528974830883733
66 1 -1 11.326213670190818 -11.624187194192492 -9.687726413467862
67 1 -1 -5.712764220166093 15.778887306376163 -0.9263244618113831
68 1 -1 -15.073201136996362 -12.372916148178115 -5.461704510273556
69 1 -1 -5.82976670348781 -4.57812040989473 9.0443548565365
70 1 -1 -5.429195387856279 1.4542054472230177 -7.397291151203568
71 1 -1 -23.385555726942343 -11.924588975396505 3.8215294321466153
72 1 -1 -1.0694104826815725 2.999945633116507 3.67092922106918
73 1 -1 12.134312161994352 1.9747455475585376 -14.895893366599623
74 1 -1 21.30950120583112 18.97294626436546 -17.520867878211376
75 1 -1 -24.356703356157063 3.594879254976714 17.172993705171677
76 1 -1 12.634233603338409 24.373499564220822 4.561976273909789
77 1 -1 -10.740243207970495 19.345205140729554 -3.3368424800818097
78 1 -1 -3.027848793907552 10.604939843027267 7.493012332728249
79 1 -1 5.000539296336658 11.770088203844622 17.227492055930185
80 1 -1 1.1585200269400353 -24.45822157176123 -12.515688997756257
81 1 -1 1.9163088584430596 -14.064330279670672 11.302445490552905
82 1 -1 -20.857041355570576 21.292791787236673 17.397470691573346
83 1 -1 -24.50473305235651 -12.741459355708756 -1.9325218065560357
84 1 -1 2.658628688373309 -1.1131226252194608 7.491603553398086
85 1 -1 -18.515435126408363 24.20642384141299 14.466889392835121
86 1 -1 19.63928177206153 9.942655640416291 8.691463646789934
87 1 -1 -7.69626451160762 11.762517043363786 -7.457263991495665
88 1 -1 1.051431093064835 -11.460307039827766 16.90304637479744
89 1 -1 0.9157815447227939 23.656751182559688 -6.538587603918376
90 1 -1 23.330169435555234 -7.293893221439802 -10.739388379883973
91 1 -1 1.3454906653067376 0.3584300740797559 8.837879234629618
92 1 -1 -21.93056639286312 -10.890279576013356 -10.412914392053596
93 1 -1 21.9136101677979 -10.780221720642636 11.543925933359859
94 1 -1 1.213289938136601 -7.171863230861625 20.734527885288102
95 1 -1 23.102370131877777 21.949933206350458 0.29281565885028016
96 1 -1 -18.917780884063298 -0.03244735062602544 23.633906995676227
97 1 -1 7.583004866601307 10.74178675512821 -4.857297835527785
98 1 -1 -7.4910066746799835 -14.168364618485734 -6.426540836249767
99 1 -1 -20.672200987670426 -8.746789722660697 11.011389790610103
100 1 -1 -18.662115132221917 -21.356740361991612 -8.735991534410413
101 2 1 11.900973676882046 6.591531431964558 19.018193594877637
102 2 1 -23.433591822114983 -18.956429005519567 4.8373984358422994
103 2 1 -11.825475204099472 -3.8206287568445134 3.1167558949026173
104 2 1 -17.49780467176259 -23.115560141825554 9.614132296727426
105 2 1 10.88916113281772 4.512200980010334 18.685489050240854
106 2 1 -22.04662313800728 23.973268925992897 -23.417792740205652
107 2 1 -13.57041123540546 17.3687874050987 21.186270978357783
108 2 1 6.586851196789095 16.27860887432974 -3.638909639278946
109 2 1 8.191448685630277 6.828880619305412 -6.347576950950089
110 2 1 -15.723292856220288 -20.484673256634117 -15.14713811293425
111 2 1 18.58081219522701 19.060706710849452 -10.295676869062909
112 2 1 -21.09194001526127 -7.739334786748358 5.417635948058724
113 2 1 -14.10404878784055 -15.769737592448523 -18.881834262561505
114 2 1 -14.644589058195612 8.84169065013063 8.611654925486256
115 2 1 -11.719050253933538 -4.9700119000832 -0.9846728956163453
116 2 1 19.498247505274143 -10.418045613133986 -22.12098182226518
117 2 1 21.857683401772697 20.157098661061575 -13.652393197742995
118 2 1 -17.623414455798407 21.873813778550875 -6.533965802006303
119 2 1 7.231785003326529 -13.925962842972222 5.360080190636602
120 2 1 -7.509430039873415 19.13541714591672 -16.23545960168472
121 2 1 -4.048249209544995 13.126195473202351 -7.156541250053138
122 2 1 -20.26837137264583 21.46366988603839 15.603080527043964
123 2 1 -4.478253524569759 -3.1812369811955783 -18.52918159641348
124 2 1 21.541019047040052 13.514999235394065 -1.8086547561089752
125 2 1 -15.223319907923727 -5.958117989814905 -7.194967640819577
126 2 1 -20.87181173003304 -7.66780336209651 20.518235718821714
127 2 1 -3.7444846073700297 21.014628245718292 7.197818215477007
128 2 1 -5.904222844268787 7.656315546673127 -1.3911802017487425
129 2 1 -21.49072414090769 -23.123923448235523 10.49453669763092
130 2 1 24.90628307456096 7.081046671281136 -14.422530828641655
131 2 1 -12.173002002514222 -23.250366655717176 -5.145802772598103
132 2 1 -19.68809858318764 4.476541650697328 6.249229323733747
133 2 1 16.85550827580734 -0.8462194407221624 18.011901711631936
134 2 1 17.289399533444858 -11.99379336569853 11.875868193611936
135 2 1 19.532020913911126 -23.053375288330326 -4.9162076250112605
136 2 1 -12.432304028989998 5.029488375070969 7.535325299264009
137 2 1 14.934807008644 8.086694342170496 19.68691014849572
138 2 1 -7.088283921093918 -23.094109864922018 16.57088328184242
139 2 1 14.77413976080318 21.343550134324772 13.996489344579572
140 2 1 -14.606423208703657 -6.928316926567433 -22.717483260149475
141 2 1 -17.139771555632173 14.533410346451518 -21.83064865887975
142 2 1 4.261830086466784 15.518968841247663 -17.791505649414617
143 2 1 -9.814793042774223 -5.120956154726329 14.054454130549104
144 2 1 8.313311590434793 3.9666876022475606 -20.677101093823236
145 2 1 10.603190079756637 -2.62347089527481 1.6661989541795634
146 2 1 -17.763718339721695 1.2541370478041287 -21.55649971308305
147 2 1 -8.538066365356812 14.81814356892842 -4.478673557614034
148 2 1 -5.809558827384787 14.611789154829552 13.287687188309562
149 2 1 8.986830839040898 -17.43898584267833 -18.08640526127862
150 2 1 -13.315275244526854 8.890431200255954 -8.708179477452443
151 2 1 -0.5407152591412618 -23.67970550599055 -24.1586910560046
152 2 1 -19.79961109336906 -16.10906604558887 -5.879899717095562
153 2 1 -23.626316306846658 9.337407355717588 -9.640842288307239
154 2 1 -18.847256196659333 -16.303517291166603 -10.786416046984721
155 2 1 13.567770091716845 -24.4927974402177 8.896906985984664
156 2 1 13.652894892068794 -24.87567116574863 21.89026113439551
157 2 1 -8.575912713332162 9.92386172372207 5.029537530028822
158 2 1 20.69339436974964 1.129252448454178 0.3584458063532807
159 2 1 -0.9971941518705947 18.317397852358788 6.795424830570379
160 2 1 23.155704681402298 15.458725773368961 17.01599672991628
161 2 1 22.278634187244123 14.642946508468171 20.543957651530896
162 2 1 9.771629496835963 -21.696904301438853 -5.259678202922196
163 2 1 5.253009955872763 17.911287158418148 15.769047957152992
164 2 1 -20.759038961257414 5.59089552770853 -12.383953925685166
165 2 1 3.2163819108147145 -4.948608591009169 -17.85036103684716
166 2 1 20.637631925250837 9.109955226257064 6.177181979863878
167 2 1 5.306344093540837 12.647347581939556 23.229957406774105
168 2 1 -24.15187998806597 17.263903348029615 -17.141028077545826
169 2 1 -15.705280442832997 -15.655358704303895 -10.488762557871972
170 2 1 -6.601131108664461 -22.50322976595015 -5.672942609306119
171 2 1 22.869179482568555 13.369592422303498 -9.378437532422556
172 2 1 -23.151055417980903 -3.928919101213168 -11.117061489640207
173 2 1 1.3592343286386246 -18.552063924235036 -15.346172149331993
174 2 1 10.23567488314778 -18.14207926130103 -1.6884247085891886
175 2 1 12.595888032974493 -1.7416169207452157 -21.786811832485718
176 2 1 -0.14792438162408672 17.11748549051584 1.2788726677139053
177 2 1 24.349235298880274 -8.664350854740949 12.4309854455257
178 2 1 -18.827147816604253 -18.80258748867273 -1.6980553939283212
179 2 1 -9.048793002383698 -1.788614428205263 -11.841289777017172
180 2 1 -22.49667217853208 -22.112076711777533 10.01393503943838
181 2 1 -16.183333848138453 1.3098533508906556 0.8096413611556166
182 2 1 -4.007575369376703 -24.447854073342157 -19.683971619997376
183 2 1 8.79123015290173 -15.890906503248287 -23.45721570121758
184 2 1 -8.557898021171628 -21.985380426316674 22.626382729361595
185 2 1 7.143974673263372 16.57516065778192 0.5907315164854055
186 2 1 7.05280226857041 6.658154377550723 17.993436860997946
187 2 1 20.98391844656716 -3.7711929542825544 -22.37222924252256
188 2 1 -8.856382807041598 -16.421301042649826 -7.682473719905396
189 2 1 -14.381919492441797 -7.667674808763277 -10.178028203828621
190 2 1 -22.93472549116592 10.072854607637751 3.756868463885592
191 2 1 9.458987867260412 17.23200182595278 -0.03503381482496337
192 2 1 11.013603635791974 19.842184408029837 -5.83598462187852
193 2 1 23.28897987479008 2.835578651649044 -20.512845011389647
194 2 1 -18.86161127148128 8.956542530565656 14.193388541103026
195 2 1 13.688477473034126 -15.973205475346514 10.952445409682397
196 2 1 2.1058159557459497 2.740725960214597 -23.72037436968614
197 2 1 20.982351847235442 7.072739454450108 -24.07322254392252
198 2 1 5.962360707177609 -19.424513569281604 22.469955103109243
199 2 1 -17.13607356062674 20.038457022813326 12.94227215395123
200 2 1 11.592617137491743 22.283887092702138 2.339699650677858
201 2 1 -1.3864952037065237 19.199632510575505 -7.684210221911414
202 2 1 -22.44476570586083 -19.66385674506424 -8.981660607669522
203 2 1 0.36547911522815824 -7.628556098996082 16.326944822668068
204 2 1 -9.766164330974753 24.38435844399602 -14.352553497163
205 2 1 -0.6310792726759544 -5.625399375968325 13.665993163571486
206 2 1 2.6795300975636103 -0.37097710463575595 15.575183407667495
207 2 1 10.68508361399715 24.638181487800373 -17.538711281692827
208 2 1 18.30809729940504 18.39121662193474 18.285926328751984
209 2 1 -11.52561870836783 -11.871004571782223 12.890674390475048
210 3 -1 16.038097437687007 -0.8308290507120688 9.140710202344948
211 3 -1 -12.071581865552927 23.77532123232212 -6.250109721970887
212 3 -1 24.179073767023887 19.6390206210449 22.20321951706368
213 3 -1 22.899159789805424 8.918385700451317 -1.1269016129923664
214 3 -1 -10.48576153865241 5.691510884812594 21.955276995406933
215 3 -1 6.272776670877239 10.035821052072265 22.22030412319301
216 3 -1 14.689947575936934 -7.785907120217196 0.5033983092114553
217 3 -1 23.173937996535116 -21.041572031861037 -21.057283440516468
218 3 -1 -6.015120142466472 6.3962924962024985 21.58241945230285
219 3 -1 -0.77667042466472 0.3962848125024985 1.582473830285

235
examples/PACKAGES/USER-MISC/charge_regulation/data.chreg-acid-real Normal file
View File

@ -0,0 +1,235 @@
LAMMPS data file generated by get_input.py
219 atoms
3 atom types
-180 180 xlo xhi
-180 180 ylo yhi
-180 180 zlo zhi
Masses
1 20
2 20
3 20
Atoms
1 1 0 18.70795854 -60.24998141 144.0092784
2 1 -1 -130.9166548 -58.17450505 59.42690807
3 1 -1 -125.5489258 58.46696329 77.38308245
4 1 -1 46.8178314 -169.1807517 143.6272062
5 1 -1 -162.2028908 -135.2407217 -129.3455357
6 1 -1 -69.93717134 136.6009615 -140.3684699
7 1 -1 -92.39022725 0.88313303 -156.091658
8 1 -1 150.5452585 -15.59052452 3.326246397
9 1 -1 171.8072626 172.9794849 75.84528386
10 1 -1 -3.808294794 171.5056017 -19.13183671
11 1 -1 68.90552852 86.21187482 24.628687
12 1 -1 -73.4512319 54.41387468 86.90435812
13 1 -1 35.26889793 14.52239846 -149.5100547
14 1 -1 -173.4235696 31.85993966 -30.27092231
15 1 -1 26.52275652 -34.29527864 -91.86288894
16 1 -1 -87.96846598 -127.5856503 -97.6057498
17 1 -1 -154.4848498 -53.45277349 -49.99665917
18 1 -1 98.62055171 61.22620607 58.21550969
19 1 -1 -41.50240351 82.79211492 -36.80199381
20 1 -1 28.75979595 121.8830702 -107.1045784
21 1 -1 32.46858199 119.7785312 -159.9729476
22 1 -1 159.2306995 -136.6051631 -172.6738992
23 1 -1 102.0172393 -120.2283106 99.20908244
24 1 -1 123.7452923 63.55770833 165.9991324
25 1 -1 21.47248943 -121.2255157 -153.2060898
26 1 -1 119.9343938 -11.67643844 -81.47418783
27 1 -1 138.3518387 -111.6909718 52.34478391
28 1 -1 -63.98455793 -173.4943975 28.8937153
29 1 -1 151.1941205 32.1957053 2.770016951
30 1 -1 9.678451862 40.32965827 -107.4138803
31 1 -1 -50.13343476 147.3853225 -117.9277823
32 1 -1 -71.89428479 68.56083346 -179.8533411
33 1 -1 -124.7615264 41.48173515 41.18558752
34 1 -1 37.21218965 -170.6314486 18.86382891
35 1 -1 136.6419056 46.16558949 45.50222572
36 1 -1 -117.9745136 -106.7487877 29.70172113
37 1 -1 57.41607893 -135.959946 79.2519303
38 1 -1 99.2146782 13.37903953 65.55038181
39 1 -1 -172.1483566 -24.09752036 -73.64723741
40 1 -1 155.6386288 60.79647905 -137.6687854
41 1 -1 -63.53265172 104.1203088 115.6442718
42 1 -1 -17.57295284 90.38545929 148.3687022
43 1 -1 -132.9077114 109.8788504 152.5487953
44 1 -1 16.09488244 -168.1200949 81.85901273
45 1 -1 112.2904059 -47.57448978 39.12664557
46 1 -1 -126.2033528 29.5901835 -10.20047838
47 1 -1 15.56623544 -118.8796306 -87.74057744
48 1 -1 -62.53683723 -50.93540139 -8.324528194
49 1 -1 112.4826277 -47.2269151 148.0087872
50 1 -1 -50.1494905 -103.3112513 -103.8344246
51 1 -1 -87.11540287 -177.3205662 -114.041712
52 1 -1 48.0517504 56.41745572 -69.94172272
53 1 -1 -125.3768674 89.18463079 -121.5525657
54 1 -1 157.6559442 89.89879164 -104.7846361
55 1 -1 -60.30935405 -178.4439001 53.67216823
56 1 -1 101.3842749 -156.3782696 -125.6200241
57 1 -1 33.71034745 14.19807232 -56.33090362
58 1 -1 31.34283781 114.2588441 177.621698
59 1 -1 167.8681492 -33.73721495 17.70943601
60 1 -1 50.73906277 165.7201913 -94.6041936
61 1 -1 84.42400278 -113.8271268 -11.73087326
62 1 -1 -146.6200007 -87.0115127 -164.2802459
63 1 -1 -17.94345563 -5.266117623 -114.4770608
64 1 -1 -161.6618755 -81.21577064 -68.78715057
65 1 -1 178.3275787 144.9284223 75.80861878
66 1 -1 81.54873843 -83.6941478 -69.75163018
67 1 -1 -41.13190239 113.6079886 -6.669536125
68 1 -1 -108.5270482 -89.08499627 -39.32427247
69 1 -1 -41.97432027 -32.96246695 65.11935497
70 1 -1 -39.09020679 10.47027922 -53.26049629
71 1 -1 -168.3760012 -85.85704062 27.51501191
72 1 -1 -7.699755475 21.59960856 26.43069039
73 1 -1 87.36704757 14.21816794 -107.2504322
74 1 -1 153.4284087 136.6052131 -126.1502487
75 1 -1 -175.3682642 25.88313064 123.6455547
76 1 -1 90.96648194 175.4891969 32.84622917
77 1 -1 -77.3297511 139.285477 -24.02526586
78 1 -1 -21.80051132 76.35556687 53.9496888
79 1 -1 36.00388293 84.74463507 124.0379428
80 1 -1 8.341344194 -176.0991953 -90.11296078
81 1 -1 13.79742378 -101.263178 81.37760753
82 1 -1 -150.1706978 153.3081009 125.261789
83 1 -1 -176.434078 -91.73850736 -13.91415701
84 1 -1 19.14212656 -8.014482902 53.93954558
85 1 -1 -133.3111329 174.2862517 104.1616036
86 1 -1 141.4028288 71.58712061 62.57853826
87 1 -1 -55.41310448 84.69012271 -53.69230074
88 1 -1 7.57030387 -82.51421069 121.7019339
89 1 -1 6.593627122 170.3286085 -47.07783075
90 1 -1 167.9772199 -52.51603119 -77.32359634
91 1 -1 9.68753279 2.580696533 63.63273049
92 1 -1 -157.900078 -78.41001295 -74.97298362
93 1 -1 157.7779932 -77.61759639 83.11626672
94 1 -1 8.735687555 -51.63741526 149.2886008
95 1 -1 166.3370649 158.0395191 2.108272744
96 1 -1 -136.2080224 -0.233620925 170.1641304
97 1 -1 54.59763504 77.34086464 -34.97254442
98 1 -1 -53.93524806 -102.0122253 -46.27109402
99 1 -1 -148.8398471 -62.976886 79.28200649
100 1 -1 -134.367229 -153.7685306 -62.89913905
101 2 1 85.68701047 47.45902631 136.9309939
102 2 1 -168.7218611 -136.4862888 34.82926874
103 2 1 -85.14342147 -27.50852705 22.44064244
104 2 1 -125.9841936 -166.432033 69.22175254
105 2 1 78.40196016 32.48784706 134.5355212
106 2 1 -158.7356866 172.6075363 -168.6081077
107 2 1 -97.70696089 125.0552693 152.541151
108 2 1 47.42532862 117.2059839 -26.2001494
109 2 1 58.97843054 49.16794046 -45.70255405
110 2 1 -113.2077086 -147.4896474 -109.0593944
111 2 1 133.7818478 137.2370883 -74.12887346
112 2 1 -151.8619681 -55.72321046 39.00697883
113 2 1 -101.5491513 -113.5421107 -135.9492067
114 2 1 -105.4410412 63.66017268 62.00391546
115 2 1 -84.37716183 -35.78408568 -7.089644848
116 2 1 140.387382 -75.00992841 -159.2710691
117 2 1 157.3753205 145.1311104 -98.29723102
118 2 1 -126.8885841 157.4914592 -47.04455377
119 2 1 52.06885202 -100.2669325 38.59257737
120 2 1 -54.06789629 137.7750035 -116.8953091
121 2 1 -29.14739431 94.50860741 -51.527097
122 2 1 -145.9322739 154.5384232 112.3421798
123 2 1 -32.24342538 -22.90490626 -133.4101075
124 2 1 155.0953371 97.30799449 -13.02231424
125 2 1 -109.6079033 -42.89844953 -51.80376701
126 2 1 -150.2770445 -55.20818421 147.7312972
127 2 1 -26.96028917 151.3053234 51.82429115
128 2 1 -42.51040448 55.12547194 -10.01649745
129 2 1 -154.7332138 -166.4922488 75.56066422
130 2 1 179.3252381 50.98353603 -103.842222
131 2 1 -87.64561442 -167.4026399 -37.04977996
132 2 1 -141.7543098 32.23109989 44.99445113
133 2 1 121.3596596 -6.092779973 129.6856923
134 2 1 124.4836766 -86.35531223 85.50625099
135 2 1 140.6305506 -165.9843021 -35.3966949
136 2 1 -89.51258901 36.2123163 54.25434215
137 2 1 107.5306105 58.22419926 141.7457531
138 2 1 -51.03564423 -166.277591 119.3103596
139 2 1 106.3738063 153.673561 100.7747233
140 2 1 -105.1662471 -49.88388187 -163.5658795
141 2 1 -123.4063552 104.6405545 -157.1806703
142 2 1 30.68517662 111.7365757 -128.0988407
143 2 1 -70.66650991 -36.87088431 101.1920697
144 2 1 59.85584345 28.56015074 -148.8751279
145 2 1 76.34296857 -18.88899045 11.99663247
146 2 1 -127.898772 9.029786744 -155.2067979
147 2 1 -61.47407783 106.6906337 -32.24644961
148 2 1 -41.82882356 105.2048819 95.67134776
149 2 1 64.70518204 -125.5606981 -130.2221179
150 2 1 -95.86998176 64.01110464 -62.69889224
151 2 1 -3.893149866 -170.4938796 -173.9425756
152 2 1 -142.5571999 -115.9852755 -42.33527796
153 2 1 -170.1094774 67.22933296 -69.41406448
154 2 1 -135.7002446 -117.3853245 -77.66219554
155 2 1 97.68794466 -176.3481416 64.0577303
156 2 1 98.30084322 -179.1048324 157.6098802
157 2 1 -61.74657154 71.45180441 36.21267022
158 2 1 148.9924395 8.130617629 2.580809806
159 2 1 -7.179797893 131.8852645 48.92705878
160 2 1 166.7210737 111.3028256 122.5151765
161 2 1 160.4061661 105.4292149 147.9164951
162 2 1 70.35573238 -156.217711 -37.86968306
163 2 1 37.82167168 128.9612675 113.5371453
164 2 1 -149.4650805 40.2544478 -89.16446826
165 2 1 23.15794976 -35.62998186 -128.5225995
166 2 1 148.5909499 65.59167763 44.47571026
167 2 1 38.20567747 91.06090259 167.2556933
168 2 1 -173.8935359 124.3001041 -123.4154022
169 2 1 -113.0780192 -112.7185827 -75.51909042
170 2 1 -47.52814398 -162.0232543 -40.84518679
171 2 1 164.6580923 96.26106544 -67.52475023
172 2 1 -166.687599 -28.28821753 -80.04284273
173 2 1 9.786487166 -133.5748603 -110.4924395
174 2 1 73.69685916 -130.6229707 -12.1566579
175 2 1 90.69039384 -12.53964183 -156.8650452
176 2 1 -1.065055548 123.2458955 9.207883208
177 2 1 175.3144942 -62.38332615 89.50309521
178 2 1 -135.5554643 -135.3786299 -12.22599884
179 2 1 -65.15130962 -12.87802388 -85.25728639
180 2 1 -161.9760397 -159.2069523 72.10033228
181 2 1 -116.5200037 9.430944126 5.8294178
182 2 1 -28.85454266 -176.0245493 -141.7245957
183 2 1 63.2968571 -114.4145268 -168.891953
184 2 1 -61.61686575 -158.2947391 162.9099557
185 2 1 51.43661765 119.3411567 4.253266919
186 2 1 50.78017633 47.93871152 129.5527454
187 2 1 151.0842128 -27.15258927 -161.0800505
188 2 1 -63.76595621 -118.2333675 -55.31381078
189 2 1 -103.5498203 -55.20725862 -73.28180307
190 2 1 -165.1300235 72.52455317 27.04945294
191 2 1 68.10471264 124.0704131 -0.252243467
192 2 1 79.29794618 142.8637277 -42.01908928
193 2 1 167.6806551 20.41616629 -147.6924841
194 2 1 -135.8036012 64.48710622 102.1923975
195 2 1 98.55703781 -115.0070794 78.85760695
196 2 1 15.16187488 19.73322691 -170.7866955
197 2 1 151.0729333 50.92372407 -173.3272023
198 2 1 42.92899709 -139.8564977 161.7836767
199 2 1 -123.3797296 144.2768906 93.18435951
200 2 1 83.46684339 160.4439871 16.84583748
201 2 1 -9.982765467 138.2373541 -55.3263136
202 2 1 -161.6023131 -141.5797686 -64.66795638
203 2 1 2.63144963 -54.92560391 117.5540027
204 2 1 -70.31638318 175.5673808 -103.3383852
205 2 1 -4.543770763 -40.50287551 98.39515078
206 2 1 19.2926167 -2.671035153 112.1413205
207 2 1 76.93260202 177.3949067 -126.2787212
208 2 1 131.8183006 132.4167597 131.6586696
209 2 1 -82.9844547 -85.47123292 92.81285561
210 3 -1 115.4743016 -5.981969165 65.81311346
211 3 -1 -86.91538943 171.1823129 -45.00079
212 3 -1 174.0893311 141.4009485 159.8631805
213 3 -1 164.8739505 64.21237704 -8.113691614
214 3 -1 -75.49748308 40.97887837 158.0779944
215 3 -1 45.16399203 72.25791157 159.9861897
216 3 -1 105.7676225 -56.05853127 3.624467826
217 3 -1 166.8523536 -151.4993186 -151.6124408
218 3 -1 -43.30886503 46.05330597 155.3934201
219 3 -1 -5.592027058 2.85325065 11.39381158

264
examples/PACKAGES/USER-MISC/charge_regulation/data.chreg-polymer Normal file
View File

@ -0,0 +1,264 @@
##A Weak PE Chain of N=80
160 atoms
79 bonds
5 atom types
1 bond types
-50 50 xlo xhi
-50 50 ylo yhi
-50 50 zlo zhi
Masses
1 1.0
2 1.0
3 1.0
4 1.0
5 1.0
Atoms
# atom_id molecule_id atom_type charge x y z
1 1 1 -1 0 0 -48.37753795169063
2 1 1 -1 0 0 -47.255075903381254
3 1 1 -1 0 0 -46.13261385507188
4 1 1 -1 0 0 -45.01015180676251
5 1 1 -1 0 0 -43.887689758453135
6 1 1 -1 0 0 -42.76522771014376
7 1 1 -1 0 0 -41.64276566183439
8 1 1 -1 0 0 -40.520303613525016
9 1 1 -1 0 0 -39.39784156521564
10 1 1 -1 0 0 -38.27537951690627
11 1 1 -1 0 0 -37.1529174685969
12 1 1 -1 0 0 -36.030455420287524
13 1 1 -1 0 0 -34.90799337197815
14 1 1 -1 0 0 -33.78553132366878
15 1 1 -1 0 0 -32.663069275359405
16 1 1 -1 0 0 -31.54060722705003
17 1 1 -1 0 0 -30.41814517874066
18 1 1 -1 0 0 -29.295683130431286
19 1 1 -1 0 0 -28.173221082121913
20 1 1 -1 0 0 -27.05075903381254
21 1 1 -1 0 0 -25.928296985503167
22 1 1 -1 0 0 -24.805834937193794
23 1 1 -1 0 0 -23.68337288888442
24 1 1 -1 0 0 -22.560910840575048
25 1 1 -1 0 0 -21.438448792265675
26 1 1 -1 0 0 -20.3159867439563
27 1 1 -1 0 0 -19.19352469564693
28 1 1 -1 0 0 -18.071062647337556
29 1 1 -1 0 0 -16.948600599028183
30 1 1 -1 0 0 -15.82613855071881
31 1 1 -1 0 0 -14.703676502409436
32 1 1 -1 0 0 -13.581214454100063
33 1 1 -1 0 0 -12.45875240579069
34 1 1 -1 0 0 -11.336290357481317
35 1 1 -1 0 0 -10.213828309171944
36 1 1 -1 0 0 -9.091366260862571
37 1 1 -1 0 0 -7.968904212553198
38 1 1 -1 0 0 -6.846442164243825
39 1 1 -1 0 0 -5.723980115934452
40 1 1 -1 0 0 -4.601518067625079
41 1 1 -1 0 0 -3.4790560193157063
42 1 1 -1 0 0 -2.3565939710063333
43 1 1 -1 0 0 -1.2341319226969603
44 1 1 -1 0 0 -0.11166987438758724
45 1 1 -1 0 0 1.0107921739217858
46 1 1 -1 0 0 2.133254222231159
47 1 1 -1 0 0 3.255716270540532
48 1 1 -1 0 0 4.378178318849905
49 1 1 -1 0 0 5.500640367159278
50 1 1 -1 0 0 6.623102415468651
51 1 1 -1 0 0 7.745564463778024
52 1 1 -1 0 0 8.868026512087397
53 1 1 -1 0 0 9.99048856039677
54 1 1 -1 0 0 11.112950608706143
55 1 1 -1 0 0 12.235412657015516
56 1 1 -1 0 0 13.357874705324889
57 1 1 -1 0 0 14.480336753634262
58 1 1 -1 0 0 15.602798801943635
59 1 1 -1 0 0 16.725260850253008
60 1 1 -1 0 0 17.84772289856238
61 1 1 -1 0 0 18.970184946871754
62 1 1 -1 0 0 20.092646995181127
63 1 1 -1 0 0 21.2151090434905
64 1 1 -1 0 0 22.337571091799873
65 1 1 -1 0 0 23.460033140109246
66 1 1 -1 0 0 24.58249518841862
67 1 1 -1 0 0 25.704957236727992
68 1 1 -1 0 0 26.827419285037365
69 1 1 -1 0 0 27.949881333346738
70 1 1 -1 0 0 29.07234338165611
71 1 1 -1 0 0 30.194805429965484
72 1 1 -1 0 0 31.317267478274857
73 1 1 -1 0 0 32.43972952658423
74 1 1 -1 0 0 33.5621915748936
75 1 1 -1 0 0 34.684653623202976
76 1 1 -1 0 0 35.80711567151235
77 1 1 -1 0 0 36.92957771982172
78 1 1 -1 0 0 38.052039768131095
79 1 1 -1 0 0 39.17450181644047
80 1 1 -1 0 0 40.29696386474984
81 0 2 1 -27.886422274724097 27.72001798427955 38.68169635811057
82 0 2 1 29.812255760623188 17.871838747003693 -29.094648426460257
83 0 2 1 -13.23881351410531 13.28123966828678 -24.422176415560116
84 0 2 1 4.9465650593939685 -37.7521903558826 -15.115417767729575
85 0 2 1 34.82527943387106 29.457664434004897 -25.565595338061254
86 0 2 1 46.35660570786446 -7.161776614070412 -20.2471250527001
87 0 2 1 39.20854546781531 34.96815569014278 13.893531822586723
88 0 2 1 -7.797240698180197 0.07861219105048889 48.686453603015224
89 0 2 1 43.92391845355516 -39.42362941705827 22.448930565867585
90 0 2 1 -40.371744364329984 -17.743039071967246 -15.08153047835009
91 0 2 1 -21.573165497710058 -0.5844447399891948 -45.73596994149077
92 0 2 1 -19.882394451769102 -7.392447895357577 30.733607063808876
93 0 2 1 -17.393031309514107 26.882975097407467 -47.64059480000892
94 0 2 1 25.652222561671735 1.0229206994719107 -14.959030208952043
95 0 2 1 26.075045766879313 19.902341017250052 46.70284805469666
96 0 2 1 39.91980369168496 0.753749460187592 -26.203575929573407
97 0 2 1 13.777613371273958 7.112171629839359 -33.5270487721399
98 0 2 1 18.944534687271826 20.090215089875286 -34.381335468790574
99 0 2 1 -23.801856387842435 -42.275962146864586 -8.322936238250279
100 0 2 1 -31.386991395893826 29.83894468611787 8.937114269513422
101 0 2 1 -41.07090001085809 49.59339931450579 6.666864232174753
102 0 2 1 -46.58911504232167 -32.46068937927039 19.40424197066872
103 0 2 1 -39.94659416571965 -36.28203465180086 5.841020764632312
104 0 2 1 -26.027467090120137 -41.05522015175137 -1.1145958296128313
105 0 2 1 37.09602855959457 23.76087951027276 45.09142423198867
106 0 2 1 -27.78138413517528 -48.97344929918942 45.91491289356401
107 0 2 1 4.468912883622387 -5.217782298407556 6.381420595433383
108 0 2 1 36.758686966564525 48.425582881586166 -25.909273336802997
109 0 2 1 -27.045102667146036 -19.713951008254117 4.339232870380627
110 0 2 1 -5.984280016624311 -49.45311479123866 36.35727783065221
111 0 2 1 27.833389147163018 -47.80144978082761 -47.71458334276804
112 0 2 1 -23.628507668044364 -30.353876765128685 36.174277933133254
113 0 2 1 -40.93360714431151 40.1336490864843 -27.035347797435495
114 0 2 1 6.3523980881104976 -28.636485436097082 -10.671354350535445
115 0 2 1 42.765716958607086 -32.85779663523676 -1.9682360265562124
116 0 2 1 -33.68069757415453 16.800769050458484 -6.273374390373085
117 0 2 1 13.909148568042937 4.921040289518388 12.111069913598996
118 0 2 1 6.728324076730296 -48.44092815223126 -35.92436883370601
119 0 2 1 -18.121173967321912 -15.76903395165283 2.2495451015454933
120 0 2 1 -11.75253233489407 -45.82569982175387 -12.477142440015896
121 0 2 1 1.9713864197144133 17.961034900064007 32.97992150691711
122 0 2 1 -3.993384770632943 -47.63120435620297 27.75490859098018
123 0 2 1 -0.32208279553454844 -47.30616152402566 -22.751109302380367
124 0 2 1 -0.135777029397957 23.88599790464609 -31.87440560354473
125 0 2 1 -6.123924906817393 -2.038519565120424 45.4809181974626
126 0 2 1 -29.622588299895046 42.40404115712096 6.640479709229595
127 0 2 1 -11.694512971272673 19.983258641775762 -38.152427411711145
128 0 2 1 -20.93721440637313 39.46397829322392 -45.52708262202337
129 0 2 1 34.13340147809369 36.14268504987945 -23.978137043267044
130 0 2 1 -37.422309952611485 29.181841318883087 27.55677757161692
131 0 2 1 30.11314373799594 18.721794400471353 1.5553303682670574
132 0 2 1 -7.3563467211571805 46.84253369205935 -39.84708490437832
133 0 2 1 -3.695927445484358 2.494403998274727 -7.634369981832755
134 0 2 1 44.09701173592077 17.717328437831043 31.54108326477207
135 0 2 1 48.070189931616795 10.601166369398662 -28.28574863896286
136 0 2 1 -7.044858382811761 -42.080663380241766 -1.4369925734636553
137 0 2 1 -12.485032488076918 23.87106169116919 6.178803347562642
138 0 2 1 -15.613232443702309 10.103630885941392 -20.447182948810916
139 0 2 1 28.610332347774147 37.08335835592116 -19.90280831362493
140 0 2 1 25.853920233242505 -27.768648181803655 24.971357611943475
141 0 2 1 9.256159541363296 -23.562096053197934 -4.722701100419371
142 0 2 1 39.96929397877305 -11.88228547846326 -28.70638149104603
143 0 2 1 -37.98545134633291 -23.50528193202669 -10.939982626098441
144 0 2 1 25.40017763114089 -47.49220127581256 15.1783064865064
145 0 2 1 28.073596076651768 3.6631266774864386 31.54355751177208
146 0 2 1 -19.596457173068703 46.79824882013442 -12.302655772327597
147 0 2 1 -36.46192411958321 -2.785830672302666 -25.1901381125736
148 0 2 1 -27.377389198969894 11.295792272951147 39.32842550184691
149 0 2 1 32.24967019136358 -20.517755791016402 31.20590722085157
150 0 2 1 47.70698618147787 9.75462874031868 -28.267447889542563
151 0 2 1 17.157803106328345 -27.48141290657965 7.7670687016760525
152 0 2 1 15.089833959419678 5.342811012118396 27.35336620165029
153 0 2 1 9.836963929211372 -11.047378229392443 -20.960811370690678
154 0 2 1 44.66600586278604 14.949733274456321 -29.328965994323575
155 0 2 1 -21.006260382140685 8.492712712433658 -46.31580169190271
156 0 2 1 -29.970979487850748 -36.46250489415931 26.914372830947457
157 0 2 1 -1.0821372755756329 -8.453379951300242 -19.95665062432509
158 0 2 1 -24.033653425909772 -39.51330620205049 20.067656167683793
159 0 2 1 27.747287624384626 -21.904990435351312 -10.819345241055956
160 0 2 1 -40.86737066410612 -25.609300376714796 -21.128139356809783
Bonds
# bond_id bond_type atom1_id atom2_id
1 1 1 2
2 1 2 3
3 1 3 4
4 1 4 5
5 1 5 6
6 1 6 7
7 1 7 8
8 1 8 9
9 1 9 10
10 1 10 11
11 1 11 12
12 1 12 13
13 1 13 14
14 1 14 15
15 1 15 16
16 1 16 17
17 1 17 18
18 1 18 19
19 1 19 20
20 1 20 21
21 1 21 22
22 1 22 23
23 1 23 24
24 1 24 25
25 1 25 26
26 1 26 27
27 1 27 28
28 1 28 29
29 1 29 30
30 1 30 31
31 1 31 32
32 1 32 33
33 1 33 34
34 1 34 35
35 1 35 36
36 1 36 37
37 1 37 38
38 1 38 39
39 1 39 40
40 1 40 41
41 1 41 42
42 1 42 43
43 1 43 44
44 1 44 45
45 1 45 46
46 1 46 47
47 1 47 48
48 1 48 49
49 1 49 50
50 1 50 51
51 1 51 52
52 1 52 53
53 1 53 54
54 1 54 55
55 1 55 56
56 1 56 57
57 1 57 58
58 1 58 59
59 1 59 60
60 1 60 61
61 1 61 62
62 1 62 63
63 1 63 64
64 1 64 65
65 1 65 66
66 1 66 67
67 1 67 68
68 1 68 69
69 1 69 70
70 1 70 71
71 1 71 72
72 1 72 73
73 1 73 74
74 1 74 75
75 1 75 76
76 1 76 77
77 1 77 78
78 1 78 79
79 1 79 80

36
examples/PACKAGES/USER-MISC/charge_regulation/in.chreg-acid Normal file
View File

@ -0,0 +1,36 @@
# Charge regulation lammps for simple weak electrolyte
units lj
atom_style charge
neighbor 3.0 bin
read_data data.chreg-acid
variable cut_long equal 12.5
variable nevery equal 100
variable nmc equal 100
variable pH equal 7.0
variable pKa equal 6.0
variable pIm equal 3.0
variable pIp equal 3.0
variable cut_lj equal 2^(1.0/6.0)
variable lunit_nm equal 0.72 # in the units of nm
velocity all create 1.0 8008 loop geom
pair_style lj/cut/coul/long ${cut_lj} ${cut_long}
pair_coeff * * 1.0 1.0
kspace_style ewald 1.0e-3
pair_modify shift yes
######### VERLET INTEGRATION WITH LANGEVIN THERMOSTAT ###########
fix fnve all nve
compute dtemp all temp
compute_modify dtemp dynamic yes
fix fT all langevin 1.0 1.0 1.0 123
fix_modify fT temp dtemp
fix chareg all charge/regulation 2 3 acid_type 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
thermo 100
thermo_style custom step pe c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
timestep 0.005
run 2000

44
examples/PACKAGES/USER-MISC/charge_regulation/in.chreg-acid-real Normal file
View File

@ -0,0 +1,44 @@
# Charge regulation lammps for simple weak electrolyte
units real
atom_style charge
neighbor 10.0 bin
read_data data.chreg-acid-real
#real units
variable sigma equal 7.2 # particle diameter 0.72 nm
variable temperature equal 298 # temperature 298 K
variable kb index 0.0019872067 # kB in Kcal/mol/K
variable epsilon equal ${kb}*${temperature}
variable tunit equal 2000 # time unit is 2000 fs
variable timestep equal 0.005*${tunit}
variable cut_long equal 12.5*${sigma}
variable nevery equal 100
variable nmc equal 100
variable pH equal 7.0
variable pKa equal 6.0
variable pIm equal 3.0
variable pIp equal 3.0
variable cut_lj equal 2^(1.0/6.0)*${sigma}
velocity all create ${temperature} 8008 loop geom
pair_style lj/cut/coul/long ${cut_lj} ${cut_long}
pair_coeff * * ${epsilon} ${sigma}
kspace_style pppm 1.0e-3
dielectric 78
pair_modify shift yes
######### VERLET INTEGRATION WITH LANGEVIN THERMOSTAT ###########
fix fnve all nve
compute dtemp all temp
compute_modify dtemp dynamic yes
fix fT all langevin $(v_temperature) $(v_temperature) $(v_tunit) 123
fix_modify fT temp dtemp
fix chareg all charge/regulation 2 3 acid_type 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
thermo 100
thermo_style custom step pe c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
timestep ${timestep}
run 2000

33
examples/PACKAGES/USER-MISC/charge_regulation/in.chreg-polymer Normal file
View File

@ -0,0 +1,33 @@
# Charge regulation lammps for a polymer chain
units lj
atom_style full
neighbor 3.0 bin
read_data data.chreg-polymer
bond_style harmonic
bond_coeff 1 100 1.122462 # K R0
velocity all create 1.0 8008 loop geom
pair_style lj/cut/coul/long 1.122462 20
pair_coeff * * 1.0 1.0 1.122462 # charges
kspace_style pppm 1.0e-3
pair_modify shift yes
dielectric 1.0
######### VERLET INTEGRATION WITH LANGEVIN THERMOSTAT ###########
fix fnve all nve
compute dtemp all temp
compute_modify dtemp dynamic yes
fix fT all langevin 1.0 1.0 1.0 123
fix_modify fT temp dtemp
fix chareg1 all charge/regulation 2 3 acid_type 1 pH 7.0 pKa 6.5 pIp 3.0 pIm 3.0 temp 1.0 nmc 40 seed 2345
fix chareg2 all charge/regulation 4 5 acid_type 1 pH 7.0 pKa 6.5 pIp 7.0 pIm 7.0 temp 1.0 nmc 40 seed 2345
fix chareg3 all charge/regulation 4 3 pIp 7.0 pIm 3.0 temp 1.0 nmc 20 seed 2345
thermo 100
# print: step, potential energy, temperature, neutral acids, charged acids, salt cations, salt anions, H+ ions, OH- ions
thermo_style custom step pe c_dtemp f_chareg1[3] f_chareg1[4] f_chareg1[7] f_chareg1[8] f_chareg2[7] f_chareg2[8]
timestep 0.005
run 2000

125
examples/PACKAGES/USER-MISC/charge_regulation/log.10Feb21.chreg-acid.g++.1 Normal file
View File

@ -0,0 +1,125 @@
LAMMPS (10 Feb 2021)
using 1 OpenMP thread(s) per MPI task
# Charge regulation lammps for simple weak electrolyte
units lj
atom_style charge
neighbor 3.0 bin
read_data data.chreg-acid
Reading data file ...
orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000)
1 by 1 by 1 MPI processor grid
reading atoms ...
219 atoms
read_data CPU = 0.003 seconds
variable cut_long equal 12.5
variable nevery equal 100
variable nmc equal 100
variable pH equal 7.0
variable pKa equal 6.0
variable pIm equal 3.0
variable pIp equal 3.0
variable cut_lj equal 2^(1.0/6.0)
variable lunit_nm equal 0.72 # in the units of nm
velocity all create 1.0 8008 loop geom
pair_style lj/cut/coul/long ${cut_lj} ${cut_long}
pair_style lj/cut/coul/long 1.12246204830937 ${cut_long}
pair_style lj/cut/coul/long 1.12246204830937 12.5
pair_coeff * * 1.0 1.0
kspace_style ewald 1.0e-3
pair_modify shift yes
######### VERLET INTEGRATION WITH LANGEVIN THERMOSTAT ###########
fix fnve all nve
compute dtemp all temp
compute_modify dtemp dynamic yes
fix fT all langevin 1.0 1.0 1.0 123
fix_modify fT temp dtemp
fix chareg all charge/regulation 2 3 acid_type 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery 100 nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery 100 nmc 100 seed 2345 tempfixid fT
thermo 100
thermo_style custom step pe c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
timestep 0.005
run 2000
Ewald initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.14221027
estimated absolute RMS force accuracy = 0.0010128126
estimated relative force accuracy = 0.0010128126
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
0 atoms in group FixChargeRegulation:exclusion_group:chareg
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:486)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.5
ghost atom cutoff = 15.5
binsize = 7.75, bins = 7 7 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/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) = 11.91 | 11.91 | 11.91 Mbytes
Step PotEng c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
0 -0.049662059 1 0 0 1 99 0 0 109 10
100 -0.053672881 0.99159291 100 71 16 84 0 0 92 8
200 -0.053383027 0.90935145 200 156 26 74 0 0 85 11
300 -0.040471335 0.97937429 300 240 21 79 0 0 87 8
400 -0.036188123 1.0837424 400 319 14 86 0 0 92 6
500 -0.057294925 1.0507526 500 407 10 90 0 0 98 8
600 -0.056009748 1.0669354 600 487 15 85 0 0 92 7
700 -0.069686562 0.99202496 700 567 14 86 0 0 96 10
800 -0.054695624 1.0592933 800 647 25 75 0 0 82 7
900 -0.058693653 0.97870458 900 728 27 73 0 0 83 10
1000 -0.062352957 1.0008923 1000 805 24 76 0 0 84 8
1100 -0.065011926 0.91691048 1100 886 22 78 0 0 87 9
1200 -0.080463686 0.98879304 1200 963 23 77 0 0 88 11
1300 -0.062146141 1.0566033 1300 1047 21 79 0 0 88 9
1400 -0.046980246 1.0847512 1400 1129 17 83 0 0 94 11
1500 -0.042935292 1.0075805 1500 1203 24 76 0 0 86 10
1600 -0.056075891 0.94173489 1600 1277 23 77 0 0 90 13
1700 -0.042279161 1.1126317 1700 1355 28 72 0 0 82 10
1800 -0.036842528 1.0255327 1800 1436 24 76 0 0 83 7
1900 -0.038816022 0.93883373 1900 1511 23 77 0 0 86 9
2000 -0.047008287 0.98904085 2000 1592 26 74 0 0 81 7
Loop time of 11.6365 on 1 procs for 2000 steps with 188 atoms
Performance: 74249.079 tau/day, 171.873 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.24337 | 0.24337 | 0.24337 | 0.0 | 2.09
Kspace | 4.6009 | 4.6009 | 4.6009 | 0.0 | 39.54
Neigh | 0.023451 | 0.023451 | 0.023451 | 0.0 | 0.20
Comm | 0.027729 | 0.027729 | 0.027729 | 0.0 | 0.24
Output | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.01
Modify | 6.7345 | 6.7345 | 6.7345 | 0.0 | 57.87
Other | | 0.005713 | | | 0.05
Nlocal: 188.000 ave 188 max 188 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 597.000 ave 597 max 597 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2196.00 ave 2196 max 2196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2196
Ave neighs/atom = 11.680851
Neighbor list builds = 2059
Dangerous builds = 0
Total wall time: 0:00:11

125
examples/PACKAGES/USER-MISC/charge_regulation/log.10Feb21.chreg-acid.g++.4 Normal file
View File

@ -0,0 +1,125 @@
LAMMPS (10 Feb 2021)
using 1 OpenMP thread(s) per MPI task
# Charge regulation lammps for simple weak electrolyte
units lj
atom_style charge
neighbor 3.0 bin
read_data data.chreg-acid
Reading data file ...
orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000)
1 by 2 by 2 MPI processor grid
reading atoms ...
219 atoms
read_data CPU = 0.003 seconds
variable cut_long equal 12.5
variable nevery equal 100
variable nmc equal 100
variable pH equal 7.0
variable pKa equal 6.0
variable pIm equal 3.0
variable pIp equal 3.0
variable cut_lj equal 2^(1.0/6.0)
variable lunit_nm equal 0.72 # in the units of nm
velocity all create 1.0 8008 loop geom
pair_style lj/cut/coul/long ${cut_lj} ${cut_long}
pair_style lj/cut/coul/long 1.12246204830937 ${cut_long}
pair_style lj/cut/coul/long 1.12246204830937 12.5
pair_coeff * * 1.0 1.0
kspace_style ewald 1.0e-3
pair_modify shift yes
######### VERLET INTEGRATION WITH LANGEVIN THERMOSTAT ###########
fix fnve all nve
compute dtemp all temp
compute_modify dtemp dynamic yes
fix fT all langevin 1.0 1.0 1.0 123
fix_modify fT temp dtemp
fix chareg all charge/regulation 2 3 acid_type 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery 100 nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery 100 nmc 100 seed 2345 tempfixid fT
thermo 100
thermo_style custom step pe c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
timestep 0.005
run 2000
Ewald initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.14221027
estimated absolute RMS force accuracy = 0.0010128126
estimated relative force accuracy = 0.0010128126
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
0 atoms in group FixChargeRegulation:exclusion_group:chareg
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:486)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.5
ghost atom cutoff = 15.5
binsize = 7.75, bins = 7 7 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/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) = 11.89 | 11.89 | 11.89 Mbytes
Step PotEng c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
0 -0.049662059 1 0 0 1 99 0 0 109 10
100 -0.06196414 1.0156327 100 72 15 85 0 0 93 8
200 -0.053901683 0.95128403 200 160 24 76 0 0 87 11
300 -0.043852423 0.98035058 300 246 22 78 0 0 85 7
400 -0.048370798 1.0909844 400 324 16 84 0 0 91 7
500 -0.042546472 1.026849 500 410 13 87 0 0 95 8
600 -0.06133022 0.97805065 600 494 14 86 0 0 93 7
700 -0.053815853 1.0641005 700 572 17 83 0 0 91 8
800 -0.059974814 1.0192348 800 650 23 77 0 0 83 6
900 -0.051808132 1.0773288 900 728 25 75 0 0 85 10
1000 -0.050390995 1.0236954 1000 804 28 72 0 0 81 9
1100 -0.069766444 1.030965 1100 890 25 75 0 0 85 10
1200 -0.074580231 1.0490058 1200 963 21 79 0 0 88 9
1300 -0.060169443 0.93456607 1300 1043 22 78 0 0 86 8
1400 -0.05120764 1.0374062 1400 1127 19 81 0 0 92 11
1500 -0.027644416 0.99804782 1500 1204 24 76 0 0 85 9
1600 -0.038599195 0.99015524 1600 1283 22 78 0 0 90 12
1700 -0.050222686 1.1444379 1700 1365 27 73 0 0 84 11
1800 -0.049338003 1.1188048 1800 1449 22 78 0 0 84 6
1900 -0.04533154 0.99894341 1900 1527 22 78 0 0 86 8
2000 -0.058837311 0.95302017 2000 1608 26 74 0 0 81 7
Loop time of 3.98119 on 4 procs for 2000 steps with 188 atoms
Performance: 217020.495 tau/day, 502.362 timesteps/s
96.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.050626 | 0.061127 | 0.071318 | 3.4 | 1.54
Kspace | 1.1987 | 1.2504 | 1.288 | 3.1 | 31.41
Neigh | 0.0056982 | 0.0063858 | 0.0069821 | 0.7 | 0.16
Comm | 0.068302 | 0.11638 | 0.17922 | 12.8 | 2.92
Output | 0.00055408 | 0.00092399 | 0.0020106 | 0.0 | 0.02
Modify | 2.5399 | 2.5406 | 2.5417 | 0.0 | 63.81
Other | | 0.005394 | | | 0.14
Nlocal: 47.0000 ave 55 max 42 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nghost: 328.250 ave 335 max 317 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs: 547.000 ave 659 max 466 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 2188
Ave neighs/atom = 11.638298
Neighbor list builds = 2057
Dangerous builds = 0
Total wall time: 0:00:04

131
examples/PACKAGES/USER-MISC/charge_regulation/log.10Feb21.chreg-polymer.g++.1 Normal file
View File

@ -0,0 +1,131 @@
LAMMPS (10 Feb 2021)
using 1 OpenMP thread(s) per MPI task
# Charge regulation lammps for a polymer chain
units lj
atom_style full
neighbor 3.0 bin
read_data data.chreg-polymer
Reading data file ...
orthogonal box = (-50.000000 -50.000000 -50.000000) to (50.000000 50.000000 50.000000)
1 by 1 by 1 MPI processor grid
reading atoms ...
160 atoms
scanning bonds ...
1 = max bonds/atom
reading bonds ...
79 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
special bonds CPU = 0.001 seconds
read_data CPU = 0.009 seconds
bond_style harmonic
bond_coeff 1 100 1.122462 # K R0
velocity all create 1.0 8008 loop geom
pair_style lj/cut/coul/long 1.122462 20
pair_coeff * * 1.0 1.0 1.122462 # charges
kspace_style pppm 1.0e-3
pair_modify shift yes
dielectric 1.0
######### VERLET INTEGRATION WITH LANGEVIN THERMOSTAT ###########
fix fnve all nve
compute dtemp all temp
compute_modify dtemp dynamic yes
fix fT all langevin 1.0 1.0 1.0 123
fix_modify fT temp dtemp
fix chareg1 all charge/regulation 2 3 acid_type 1 pH 7.0 pKa 6.5 pIp 3.0 pIm 3.0 temp 1.0 nmc 40 seed 2345
fix chareg2 all charge/regulation 4 5 acid_type 1 pH 7.0 pKa 6.5 pIp 7.0 pIm 7.0 temp 1.0 nmc 40 seed 2345
fix chareg3 all charge/regulation 4 3 pIp 7.0 pIm 3.0 temp 1.0 nmc 20 seed 2345
thermo 100
# print: step, potential energy, temperature, neutral acids, charged acids, salt cations, salt anions, H+ ions, OH- ions
thermo_style custom step pe c_dtemp f_chareg1[3] f_chareg1[4] f_chareg1[7] f_chareg1[8] f_chareg2[7] f_chareg2[8]
timestep 0.005
run 2000
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.077106934
grid = 8 8 8
stencil order = 5
estimated absolute RMS force accuracy = 0.00074388331
estimated relative force accuracy = 0.00074388331
using double precision FFTW3
3d grid and FFT values/proc = 2197 512
0 atoms in group FixChargeRegulation:exclusion_group:chareg1
0 atoms in group FixChargeRegulation:exclusion_group:chareg2
0 atoms in group FixChargeRegulation:exclusion_group:chareg3
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:486)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 23
ghost atom cutoff = 23
binsize = 11.5, bins = 9 9 9
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.962 | 6.962 | 6.962 Mbytes
Step PotEng c_dtemp f_chareg1[3] f_chareg1[4] f_chareg1[7] f_chareg1[8] f_chareg2[7] f_chareg2[8]
0 0.50528297 1 0 80 80 0 0 0
100 0.61185377 0.95892928 13 67 74 7 0 0
200 0.54355177 1.1282424 19 61 76 15 0 0
300 0.4519957 1.0764688 20 60 85 26 1 0
400 0.41479389 0.99212685 24 56 92 36 0 0
500 0.37382446 0.99776674 28 52 98 46 0 0
600 0.34785337 1.1115081 28 52 109 57 0 0
700 0.34637618 1.0332262 28 52 120 68 0 0
800 0.21020932 1.1264036 29 51 125 74 0 0
900 0.21246108 1.1168609 30 50 131 81 0 0
1000 0.20997475 1.1201478 32 48 132 84 0 0
1100 0.1984165 1.0209092 31 49 144 95 0 0
1200 0.2061932 0.95880059 35 45 151 106 0 0
1300 0.17220376 0.980077 36 44 156 112 0 0
1400 0.15671143 0.93535342 37 43 161 118 0 0
1500 0.16174665 0.9495928 36 44 168 124 0 0
1600 0.11062965 0.94072924 40 40 164 124 0 0
1700 0.13002563 0.95010828 38 42 167 125 0 0
1800 0.14527814 0.93555342 37 43 172 129 0 0
1900 0.17627465 0.96682495 32 48 176 128 0 0
2000 0.16497265 0.95226954 33 47 180 133 0 0
Loop time of 7.45499 on 1 procs for 2000 steps with 393 atoms
Performance: 115895.577 tau/day, 268.277 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.45607 | 0.45607 | 0.45607 | 0.0 | 6.12
Bond | 0.0062385 | 0.0062385 | 0.0062385 | 0.0 | 0.08
Kspace | 2.3257 | 2.3257 | 2.3257 | 0.0 | 31.20
Neigh | 0.067103 | 0.067103 | 0.067103 | 0.0 | 0.90
Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 0.35
Output | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.01
Modify | 4.5664 | 4.5664 | 4.5664 | 0.0 | 61.25
Other | | 0.006848 | | | 0.09
Nlocal: 393.000 ave 393 max 393 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 749.000 ave 749 max 749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5359.00 ave 5359 max 5359 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5359
Ave neighs/atom = 13.636132
Ave special neighs/atom = 1.1908397
Neighbor list builds = 1489
Dangerous builds = 0
Total wall time: 0:00:07

131
examples/PACKAGES/USER-MISC/charge_regulation/log.10Feb21.chreg-polymer.g++.4 Normal file
View File

@ -0,0 +1,131 @@
LAMMPS (10 Feb 2021)
using 1 OpenMP thread(s) per MPI task
# Charge regulation lammps for a polymer chain
units lj
atom_style full
neighbor 3.0 bin
read_data data.chreg-polymer
Reading data file ...
orthogonal box = (-50.000000 -50.000000 -50.000000) to (50.000000 50.000000 50.000000)
1 by 2 by 2 MPI processor grid
reading atoms ...
160 atoms
scanning bonds ...
1 = max bonds/atom
reading bonds ...
79 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
special bonds CPU = 0.001 seconds
read_data CPU = 0.016 seconds
bond_style harmonic
bond_coeff 1 100 1.122462 # K R0
velocity all create 1.0 8008 loop geom
pair_style lj/cut/coul/long 1.122462 20
pair_coeff * * 1.0 1.0 1.122462 # charges
kspace_style pppm 1.0e-3
pair_modify shift yes
dielectric 1.0
######### VERLET INTEGRATION WITH LANGEVIN THERMOSTAT ###########
fix fnve all nve
compute dtemp all temp
compute_modify dtemp dynamic yes
fix fT all langevin 1.0 1.0 1.0 123
fix_modify fT temp dtemp
fix chareg1 all charge/regulation 2 3 acid_type 1 pH 7.0 pKa 6.5 pIp 3.0 pIm 3.0 temp 1.0 nmc 40 seed 2345
fix chareg2 all charge/regulation 4 5 acid_type 1 pH 7.0 pKa 6.5 pIp 7.0 pIm 7.0 temp 1.0 nmc 40 seed 2345
fix chareg3 all charge/regulation 4 3 pIp 7.0 pIm 3.0 temp 1.0 nmc 20 seed 2345
thermo 100
# print: step, potential energy, temperature, neutral acids, charged acids, salt cations, salt anions, H+ ions, OH- ions
thermo_style custom step pe c_dtemp f_chareg1[3] f_chareg1[4] f_chareg1[7] f_chareg1[8] f_chareg2[7] f_chareg2[8]
timestep 0.005
run 2000
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.077106934
grid = 8 8 8
stencil order = 5
estimated absolute RMS force accuracy = 0.00074388331
estimated relative force accuracy = 0.00074388331
using double precision FFTW3
3d grid and FFT values/proc = 1053 128
0 atoms in group FixChargeRegulation:exclusion_group:chareg1
0 atoms in group FixChargeRegulation:exclusion_group:chareg2
0 atoms in group FixChargeRegulation:exclusion_group:chareg3
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:486)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 23
ghost atom cutoff = 23
binsize = 11.5, bins = 9 9 9
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.878 | 6.935 | 6.992 Mbytes
Step PotEng c_dtemp f_chareg1[3] f_chareg1[4] f_chareg1[7] f_chareg1[8] f_chareg2[7] f_chareg2[8]
0 0.50528297 1 0 80 80 0 0 0
100 0.60223729 0.89547569 13 67 75 8 0 0
200 0.65253636 0.87662399 18 62 78 16 0 0
300 0.51550501 1.0542131 22 58 84 27 1 0
400 0.43566766 0.94557633 26 54 90 36 0 0
500 0.36269507 1.0386276 31 49 94 45 0 0
600 0.32430641 0.99903033 27 53 111 58 0 0
700 0.30255299 0.91225991 28 52 121 69 0 0
800 0.27189951 0.9747089 28 52 127 75 0 0
900 0.25495247 1.0747821 28 52 135 83 0 0
1000 0.25950416 0.95256449 32 48 134 86 0 0
1100 0.22561248 1.0102255 32 48 147 99 0 0
1200 0.1734754 0.99475154 33 47 157 110 0 0
1300 0.20081084 0.99873599 36 44 160 116 0 0
1400 0.14240417 0.99442152 36 44 164 121 1 0
1500 0.15314186 0.94559876 39 41 167 126 0 0
1600 0.13574107 1.0484195 43 37 164 127 0 0
1700 0.14477789 1.0105172 42 38 166 128 0 0
1800 0.13493107 1.0349667 41 39 171 132 0 0
1900 0.14849779 0.9994329 33 47 178 131 0 0
2000 0.14485171 0.99739608 34 46 183 137 0 0
Loop time of 3.18871 on 4 procs for 2000 steps with 400 atoms
Performance: 270955.695 tau/day, 627.212 timesteps/s
94.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.086456 | 0.11738 | 0.18562 | 11.8 | 3.68
Bond | 0.00099182 | 0.0018544 | 0.0030079 | 1.8 | 0.06
Kspace | 0.77406 | 0.79354 | 0.80895 | 1.5 | 24.89
Neigh | 0.017894 | 0.017948 | 0.018002 | 0.0 | 0.56
Comm | 0.029044 | 0.07885 | 0.11432 | 11.3 | 2.47
Output | 0.00054932 | 0.0009656 | 0.0021319 | 0.0 | 0.03
Modify | 2.1676 | 2.1706 | 2.1733 | 0.2 | 68.07
Other | | 0.007591 | | | 0.24
Nlocal: 100.000 ave 110 max 89 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 415.000 ave 418 max 411 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 1360.75 ave 1872 max 1018 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Total # of neighbors = 5443
Ave neighs/atom = 13.607500
Ave special neighs/atom = 1.1700000
Neighbor list builds = 1492
Dangerous builds = 0
Total wall time: 0:00:03

145
examples/PACKAGES/USER-MISC/charge_regulation/log.11Apr21.chreg-acid-real.g++.1 Normal file
View File

@ -0,0 +1,145 @@
LAMMPS (10 Feb 2021)
# Charge regulation lammps for simple weak electrolyte
units real
atom_style charge
neighbor 10.0 bin
read_data data.chreg-acid-real
Reading data file ...
orthogonal box = (-180.00000 -180.00000 -180.00000) to (180.00000 180.00000 180.00000)
1 by 1 by 1 MPI processor grid
reading atoms ...
219 atoms
read_data CPU = 0.002 seconds
#real units
variable sigma equal 7.2 # particle diameter 0.72 nm
variable temperature equal 298 # temperature 298 K
variable kb index 0.0019872067 # kB in Kcal/mol/K
variable epsilon equal ${kb}*${temperature}
variable epsilon equal 0.0019872067*${temperature}
variable epsilon equal 0.0019872067*298
variable tunit equal 2000 # time unit is 2000 fs
variable timestep equal 0.005*${tunit}
variable timestep equal 0.005*2000
variable cut_long equal 12.5*${sigma}
variable cut_long equal 12.5*7.2
variable nevery equal 100
variable nmc equal 100
variable pH equal 7.0
variable pKa equal 6.0
variable pIm equal 3.0
variable pIp equal 3.0
variable cut_lj equal 2^(1.0/6.0)*${sigma}
variable cut_lj equal 2^(1.0/6.0)*7.2
velocity all create ${temperature} 8008 loop geom
velocity all create 298 8008 loop geom
pair_style lj/cut/coul/long ${cut_lj} ${cut_long}
pair_style lj/cut/coul/long 8.08172674782749 ${cut_long}
pair_style lj/cut/coul/long 8.08172674782749 90
pair_coeff * * ${epsilon} ${sigma}
pair_coeff * * 0.5921875966 ${sigma}
pair_coeff * * 0.5921875966 7.2
kspace_style pppm 1.0e-3
dielectric 78
pair_modify shift yes
######### VERLET INTEGRATION WITH LANGEVIN THERMOSTAT ###########
fix fnve all nve
compute dtemp all temp
compute_modify dtemp dynamic yes
fix fT all langevin $(v_temperature) $(v_temperature) $(v_tunit) 123
fix fT all langevin 298 $(v_temperature) $(v_tunit) 123
fix fT all langevin 298 298 $(v_tunit) 123
fix fT all langevin 298 298 2000 123
fix_modify fT temp dtemp
fix chareg all charge/regulation 2 3 acid_type 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery 100 nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery 100 nmc 100 seed 2345 tempfixid fT
thermo 100
thermo_style custom step pe c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
timestep ${timestep}
timestep 10
run 2000
PPPM initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:339)
G vector (1/distance) = 0.019408615
grid = 8 8 8
stencil order = 5
estimated absolute RMS force accuracy = 0.00012527706
estimated relative force accuracy = 3.7726815e-07
using double precision KISS FFT
3d grid and FFT values/proc = 2197 512
0 atoms in group FixChargeRegulation:exclusion_group:chareg
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:486)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 100
ghost atom cutoff = 100
binsize = 50, bins = 8 8 8
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/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) = 3.708 | 3.708 | 3.708 Mbytes
Step PotEng c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
0 -6.4798431 298 0 0 1 99 0 0 109 10
100 -6.9219668 306.44177 100 77 15 85 0 0 94 9
200 -6.8175255 306.64254 200 164 23 77 0 0 87 10
300 -5.2482381 331.67831 300 248 21 79 0 0 85 6
400 -7.4531538 285.3495 400 326 17 83 0 0 89 6
500 -6.9662528 286.2123 500 408 14 86 0 0 95 9
600 -6.528214 291.41762 600 492 14 86 0 0 95 9
700 -6.290871 271.50948 700 567 14 86 0 0 96 10
800 -6.4944741 300.66261 800 650 23 77 0 0 83 6
900 -8.0414672 305.6179 900 731 25 75 0 0 84 9
1000 -8.5694583 298.73349 1000 810 25 75 0 0 83 8
1100 -8.6677368 269.67435 1100 894 22 78 0 0 87 9
1200 -8.2246183 284.14886 1200 969 22 78 0 0 88 10
1300 -7.7674621 320.04838 1300 1040 23 77 0 0 85 8
1400 -9.5186335 303.48091 1400 1124 18 82 0 0 93 11
1500 -5.8437493 271.40712 1500 1204 25 75 0 0 83 8
1600 -5.9149181 268.24708 1600 1285 23 77 0 0 90 13
1700 -6.5047738 303.79732 1700 1369 27 73 0 0 84 11
1800 -7.3010139 308.98213 1800 1450 22 78 0 0 83 5
1900 -6.3505397 306.94357 1900 1527 22 78 0 0 86 8
2000 -5.7144173 287.06184 2000 1605 27 73 0 0 80 7
Loop time of 1.17189 on 1 procs for 2000 steps with 187 atoms
Performance: 1474.535 ns/day, 0.016 hours/ns, 1706.638 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.035807 | 0.035807 | 0.035807 | 0.0 | 3.06
Kspace | 0.37689 | 0.37689 | 0.37689 | 0.0 | 32.16
Neigh | 0.008694 | 0.008694 | 0.008694 | 0.0 | 0.74
Comm | 0.004793 | 0.004793 | 0.004793 | 0.0 | 0.41
Output | 0.000746 | 0.000746 | 0.000746 | 0.0 | 0.06
Modify | 0.74292 | 0.74292 | 0.74292 | 0.0 | 63.39
Other | | 0.00205 | | | 0.17
Nlocal: 187.000 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 437.000 ave 437 max 437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1500.00 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1500
Ave neighs/atom = 8.0213904
Neighbor list builds = 2080
Dangerous builds = 0
Total wall time: 0:00:01

145
examples/PACKAGES/USER-MISC/charge_regulation/log.11Apr21.chreg-acid-real.g++.4 Normal file
View File

@ -0,0 +1,145 @@
LAMMPS (10 Feb 2021)
# Charge regulation lammps for simple weak electrolyte
units real
atom_style charge
neighbor 10.0 bin
read_data data.chreg-acid-real
Reading data file ...
orthogonal box = (-180.00000 -180.00000 -180.00000) to (180.00000 180.00000 180.00000)
1 by 2 by 2 MPI processor grid
reading atoms ...
219 atoms
read_data CPU = 0.002 seconds
#real units
variable sigma equal 7.2 # particle diameter 0.72 nm
variable temperature equal 298 # temperature 298 K
variable kb index 0.0019872067 # kB in Kcal/mol/K
variable epsilon equal ${kb}*${temperature}
variable epsilon equal 0.0019872067*${temperature}
variable epsilon equal 0.0019872067*298
variable tunit equal 2000 # time unit is 2000 fs
variable timestep equal 0.005*${tunit}
variable timestep equal 0.005*2000
variable cut_long equal 12.5*${sigma}
variable cut_long equal 12.5*7.2
variable nevery equal 100
variable nmc equal 100
variable pH equal 7.0
variable pKa equal 6.0
variable pIm equal 3.0
variable pIp equal 3.0
variable cut_lj equal 2^(1.0/6.0)*${sigma}
variable cut_lj equal 2^(1.0/6.0)*7.2
velocity all create ${temperature} 8008 loop geom
velocity all create 298 8008 loop geom
pair_style lj/cut/coul/long ${cut_lj} ${cut_long}
pair_style lj/cut/coul/long 8.08172674782749 ${cut_long}
pair_style lj/cut/coul/long 8.08172674782749 90
pair_coeff * * ${epsilon} ${sigma}
pair_coeff * * 0.5921875966 ${sigma}
pair_coeff * * 0.5921875966 7.2
kspace_style pppm 1.0e-3
dielectric 78
pair_modify shift yes
######### VERLET INTEGRATION WITH LANGEVIN THERMOSTAT ###########
fix fnve all nve
compute dtemp all temp
compute_modify dtemp dynamic yes
fix fT all langevin $(v_temperature) $(v_temperature) $(v_tunit) 123
fix fT all langevin 298 $(v_temperature) $(v_tunit) 123
fix fT all langevin 298 298 $(v_tunit) 123
fix fT all langevin 298 298 2000 123
fix_modify fT temp dtemp
fix chareg all charge/regulation 2 3 acid_type 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery 100 nmc ${nmc} seed 2345 tempfixid fT
fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery 100 nmc 100 seed 2345 tempfixid fT
thermo 100
thermo_style custom step pe c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
timestep ${timestep}
timestep 10
run 2000
PPPM initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:339)
G vector (1/distance) = 0.019408615
grid = 8 8 8
stencil order = 5
estimated absolute RMS force accuracy = 0.00012527706
estimated relative force accuracy = 3.7726815e-07
using double precision KISS FFT
3d grid and FFT values/proc = 1053 128
0 atoms in group FixChargeRegulation:exclusion_group:chareg
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:486)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 100
ghost atom cutoff = 100
binsize = 50, bins = 8 8 8
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/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) = 3.624 | 3.624 | 3.624 Mbytes
Step PotEng c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
0 -6.4798431 298 0 0 1 99 0 0 109 10
100 -7.6327126 304.68909 100 73 15 85 0 0 94 9
200 -6.1699041 272.19597 200 156 24 76 0 0 87 11
300 -7.7876571 288.90801 300 240 20 80 0 0 87 7
400 -6.3239918 274.65708 400 315 16 84 0 0 90 6
500 -5.3978659 257.49208 500 398 15 85 0 0 93 8
600 -5.6433949 322.52048 600 477 18 82 0 0 90 8
700 -6.5351367 269.20244 700 558 18 82 0 0 91 9
800 -6.2093085 315.21326 800 638 24 76 0 0 83 7
900 -7.0795998 311.93228 900 719 28 72 0 0 82 10
1000 -6.4668438 281.72674 1000 796 27 73 0 0 81 8
1100 -6.2377994 318.48594 1100 875 25 75 0 0 84 9
1200 -6.6305072 304.9091 1200 950 23 77 0 0 87 10
1300 -5.9624552 286.05027 1300 1029 22 78 0 0 86 8
1400 -4.4695814 261.81053 1400 1111 20 80 0 0 90 10
1500 -5.6928652 293.72403 1500 1191 24 76 0 0 86 10
1600 -6.8715413 290.47065 1600 1275 22 78 0 0 90 12
1700 -6.5067505 292.74735 1700 1356 25 75 0 0 85 10
1800 -5.3902702 307.79012 1800 1434 22 78 0 0 83 5
1900 -5.1407153 318.48918 1900 1510 21 79 0 0 87 8
2000 -4.9514719 281.87771 2000 1589 25 75 0 0 82 7
Loop time of 0.562889 on 4 procs for 2000 steps with 189 atoms
Performance: 3069.876 ns/day, 0.008 hours/ns, 3553.097 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.008399 | 0.010383 | 0.011765 | 1.2 | 1.84
Kspace | 0.17501 | 0.17543 | 0.1757 | 0.1 | 31.17
Neigh | 0.001833 | 0.0021325 | 0.002293 | 0.4 | 0.38
Comm | 0.023099 | 0.024255 | 0.026645 | 0.9 | 4.31
Output | 0.000465 | 0.000546 | 0.000783 | 0.0 | 0.10
Modify | 0.3464 | 0.34669 | 0.34698 | 0.0 | 61.59
Other | | 0.003452 | | | 0.61
Nlocal: 47.2500 ave 57 max 41 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Nghost: 285.750 ave 303 max 263 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs: 403.500 ave 548 max 324 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Total # of neighbors = 1614
Ave neighs/atom = 8.5396825
Neighbor list builds = 2081
Dangerous builds = 0
Total wall time: 0:00:00

30009
examples/PACKAGES/USER-MISC/cnp/Cu_Mishin1.eam Normal file
View File

File diff suppressed because it is too large Load Diff

51
examples/PACKAGES/USER-MISC/cnp/in.cnp Normal file
View File

@ -0,0 +1,51 @@
# Generation and relaxation of a partial dislocation in Cu perfect FCC crystal
# Initialization
units metal
boundary p p p
atom_style atomic
# create simulation box and system
lattice fcc 3.615 origin 0.01 0.01 0.01 orient x -1 -1 2 orient y 1 1 1 orient z -1 1 0
region mdbox block 0 3 0.0 14.0 0 84 units lattice
region system block 0 3 1.1 13.1 0 84 units lattice
create_box 2 mdbox
create_atoms 1 region system
# Define atoms mass and force field
mass * 63.54
pair_style eam/alloy
pair_coeff * * Cu_Mishin1.eam Cu Cu
# Delete a plane of atoms along the z direction to generate a partial dislocation
region dislocation_atoms block 0 3 7 14 41.9 42.1 units lattice
delete_atoms region dislocation_atoms
region quarter_up block 0 3 7 11 0 84 units lattice
group middle region quarter_up
# specify simulation parameters
timestep 0.004
# Relax configuration using conjugate gradient
#min_style cg
#minimize 1.0e-4 1.0e-6 100 1000
# Setup calculations
compute 1 all cnp/atom 3.086
compute 2 all cna/atom 3.086
compute 3 all centro/atom fcc
compute 4 all coord/atom cutoff 3.086
dump 1 all custom 100 dump.lammpstrj id type xu yu zu c_1 c_2 c_3 c_4
### Set up thermo display
thermo 10
thermo_style custom step atoms temp press pe ke etotal
# Relax the system performing a langevin dynamics (freeze motion along y 111 direction)
fix 1 all nve
fix 2 all langevin 50 1 0.1 699483
fix 3 all setforce NULL 0.0 NULL
fix 4 middle setforce 0.0 0.0 0.0
run 100
unfix 4
run 200

185
examples/PACKAGES/USER-MISC/cnp/log.31May17.cnp.g++.4 Normal file
View File

@ -0,0 +1,185 @@
LAMMPS (19 May 2017)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
# Generation and relaxation of a partial dislocation in Cu perfect FCC crystal
# Initialization
units metal
boundary p p p
atom_style atomic
# create simulation box and system
lattice fcc 3.615 origin 0.01 0.01 0.01 orient x -1 -1 2 orient y 1 1 1 orient z -1 1 0
Lattice spacing in x,y,z = 5.90327 6.26136 5.11238
region mdbox block 0 3 0.0 14.0 0 84 units lattice
region system block 0 3 1.1 13.1 0 84 units lattice
create_box 2 mdbox
Created orthogonal box = (0 0 0) to (17.7098 87.6591 429.44)
1 by 1 by 4 MPI processor grid
create_atoms 1 region system
Created 48384 atoms
# Define atoms mass and force field
mass * 63.54
pair_style eam/alloy
pair_coeff * * Cu_Mishin1.eam Cu Cu
# Delete a plane of atoms along the z direction to generate a partial dislocation
region dislocation_atoms block 0 3 7 14 41.9 42.1 units lattice
delete_atoms region dislocation_atoms
Deleted 76 atoms, new total = 48308
region quarter_up block 0 3 7 11 0 84 units lattice
group middle region quarter_up
16080 atoms in group middle
# specify simulation parameters
timestep 0.004
# Relax configuration using conjugate gradient
#min_style cg
#minimize 1.0e-4 1.0e-6 100 1000
# Setup calculations
compute 1 all cnp/atom 3.086
compute 2 all cna/atom 3.086
compute 3 all centro/atom fcc
compute 4 all coord/atom cutoff 3.086
dump 1 all custom 100 dump.lammpstrj id type xu yu zu c_1 c_2 c_3 c_4
### Set up thermo display
thermo 10
thermo_style custom step atoms temp press pe ke etotal
# Relax the system performing a langevin dynamics (freeze motion along y 111 direction)
fix 1 all nve
fix 2 all langevin 50 1 0.1 699483
fix 3 all setforce NULL 0.0 NULL
fix 4 middle setforce 0.0 0.0 0.0
run 100
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.50679
ghost atom cutoff = 7.50679
binsize = 3.75339, bins = 5 24 115
5 neighbor lists, perpetual/occasional/extra = 1 4 0
(1) pair eam/alloy, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
(2) compute cnp/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(3) compute cna/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(4) compute centro/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(5) compute coord/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 45.41 | 45.41 | 45.41 Mbytes
Step Atoms Temp Press PotEng KinEng TotEng
0 48308 0 -3388.0911 -169746.07 0 -169746.07
10 48308 7.35092 -3091.0864 -169715.96 45.900393 -169670.05
20 48308 9.9162268 -2822.7045 -169678.51 61.918604 -169616.59
30 48308 12.351316 -2726.7195 -169666.35 77.123716 -169589.23
40 48308 13.302856 -2703.586 -169662.9 83.06529 -169579.83
50 48308 12.782228 -2706.8662 -169662.36 79.814401 -169582.55
60 48308 12.198179 -2772.4206 -169670.02 76.167503 -169593.86
70 48308 10.663322 -2841.3384 -169677.48 66.583595 -169610.9
80 48308 9.1169804 -2932.3896 -169687.85 56.927974 -169630.92
90 48308 7.2905076 -3029.9433 -169699.09 45.523167 -169653.56
100 48308 5.4063635 -3139.4496 -169711.65 33.758252 -169677.89
Loop time of 10.9003 on 4 procs for 100 steps with 48308 atoms
Performance: 3.171 ns/day, 7.570 hours/ns, 9.174 timesteps/s
31.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 9.8764 | 9.9587 | 10.021 | 1.6 | 91.36
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.1232 | 0.18385 | 0.26683 | 12.1 | 1.69
Output | 0.45385 | 0.45451 | 0.45634 | 0.2 | 4.17
Modify | 0.25026 | 0.2537 | 0.25744 | 0.5 | 2.33
Other | | 0.04949 | | | 0.45
Nlocal: 12077 ave 12096 max 12020 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 14204 ave 14261 max 14109 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs: 814050 ave 818584 max 809212 min
Histogram: 1 0 0 0 0 2 0 0 0 1
FullNghs: 1.6281e+06 ave 1.63296e+06 max 1.61808e+06 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Total # of neighbors = 6512400
Ave neighs/atom = 134.81
Neighbor list builds = 0
Dangerous builds = 0
unfix 4
run 200
Per MPI rank memory allocation (min/avg/max) = 45.41 | 45.41 | 45.41 Mbytes
Step Atoms Temp Press PotEng KinEng TotEng
100 48308 5.4063635 -3139.4496 -169711.65 33.758252 -169677.89
110 48308 15.260795 -2793.119 -169677.24 95.290993 -169581.95
120 48308 18.548656 -2433.1584 -169624.79 115.82096 -169508.97
130 48308 22.15831 -2276.626 -169604.28 138.36025 -169465.92
140 48308 24.393841 -2208.1771 -169596.16 152.31929 -169443.84
150 48308 24.797558 -2173.3145 -169591.43 154.84016 -169436.59
160 48308 24.73371 -2188.909 -169593.08 154.44148 -169438.64
170 48308 24.128467 -2220.3404 -169596.96 150.66225 -169446.29
180 48308 22.975708 -2275.1244 -169602.72 143.46422 -169459.26
190 48308 21.936324 -2348.3762 -169610.59 136.97413 -169473.61
200 48308 20.516249 -2432.8447 -169619.98 128.10694 -169491.87
210 48308 19.000566 -2510.2915 -169628.58 118.64276 -169509.93
220 48308 17.490407 -2597.299 -169638.24 109.21307 -169529.03
230 48308 16.062482 -2684.1203 -169648.31 100.29687 -169548.01
240 48308 14.360342 -2768.2313 -169657.7 89.668411 -169568.03
250 48308 12.802315 -2852.6965 -169666.99 79.939831 -169587.05
260 48308 11.258205 -2944.4533 -169677.52 70.298142 -169607.23
270 48308 9.6159129 -3038.6304 -169688.06 60.043393 -169628.02
280 48308 7.972425 -3129.0826 -169698.03 49.781176 -169648.25
290 48308 6.3752377 -3219.2054 -169708.23 39.808067 -169668.42
300 48308 4.7374688 -3306.1468 -169718.27 29.58156 -169688.69
Loop time of 23.0164 on 4 procs for 200 steps with 48308 atoms
Performance: 3.003 ns/day, 7.992 hours/ns, 8.689 timesteps/s
31.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 20.221 | 20.423 | 20.57 | 3.1 | 88.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.27748 | 0.42603 | 0.62832 | 21.4 | 1.85
Output | 1.5454 | 1.5473 | 1.5529 | 0.3 | 6.72
Modify | 0.48886 | 0.49773 | 0.50842 | 1.1 | 2.16
Other | | 0.1221 | | | 0.53
Nlocal: 12077 ave 12096 max 12020 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 14204 ave 14261 max 14109 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs: 814094 ave 818584 max 809212 min
Histogram: 1 0 0 0 0 2 0 0 0 1
FullNghs: 1.62852e+06 ave 1.63296e+06 max 1.61892e+06 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 6514094
Ave neighs/atom = 134.845
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:35

10
examples/PACKAGES/USER-MISC/dpd_ext/README Normal file
View File

@ -0,0 +1,10 @@
Examples for Extended Dissipative Particle Dynamics (DPD)
---------------------------------------------------------
This directory contains examples for extended DPD simulations
1) 'dpdext' - test case (DPD fluid) for 'dpdext' pair style (in.dpdext) and an initial
configuration (dpdext.data)
2) 'dpdext_tstat' - test case (coarse-grained SPC/E water) for 'dpdext/tstat' pair style
(in.cg_spce), an initial configuration (dpdext.data) and tabulated potential
(cg_spce_table.pot) obtained by bottom-up coarse-graining of the atomistic SPC/E water.

2196
examples/PACKAGES/USER-MISC/dpd_ext/dpdext/dpdext.data Normal file
View File

File diff suppressed because it is too large Load Diff

44
examples/PACKAGES/USER-MISC/dpd_ext/dpdext/in.dpdext Normal file
View File

@ -0,0 +1,44 @@
# DPD Fluid
variable T equal 1.0
variable rc equal 1.0
variable rcD equal 1.2
units lj
boundary p p p
atom_style atomic
dimension 3
newton on
comm_modify vel yes
### create box and configuration
variable L equal 5.0
lattice fcc 3.0
region simBox block 0 ${L} 0 ${L} 0 ${L}
create_box 2 simBox
#create_atoms 1 region simBox
create_atoms 1 random 100 132456 simBox
create_atoms 2 random 100 132456 simBox
mass 1 1.0
mass 2 2.0
###
pair_style dpd/ext ${T} ${rc} 3854262
pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD}
pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD}
pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD}
timestep 0.01
run_style verlet
velocity all create ${T} 68768932
thermo_style custom step time temp press
thermo 500
fix 1 all nve
run 50000
write_data final.data pair ij

201
examples/PACKAGES/USER-MISC/dpd_ext/dpdext/log.10Mar21.dpdext.g++.1 Normal file
View File

@ -0,0 +1,201 @@
LAMMPS (8 Apr 2021)
# DPD Fluid
variable T equal 1.0
variable rc equal 1.0
variable rcD equal 1.2
units lj
boundary p p p
atom_style atomic
dimension 3
newton on
comm_modify vel yes
### create box and configuration
variable L equal 5.0
lattice fcc 3.0
Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424
region simBox block 0 ${L} 0 ${L} 0 ${L}
region simBox block 0 5 0 ${L} 0 ${L}
region simBox block 0 5 0 5 0 ${L}
region simBox block 0 5 0 5 0 5
create_box 2 simBox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.5032121 5.5032121 5.5032121)
1 by 1 by 1 MPI processor grid
#create_atoms 1 region simBox
create_atoms 1 random 100 132456 simBox
Created 100 atoms
create_atoms CPU = 0.001 seconds
create_atoms 2 random 100 132456 simBox
Created 100 atoms
create_atoms CPU = 0.000 seconds
mass 1 1.0
mass 2 2.0
###
pair_style dpd/ext ${T} ${rc} 3854262
pair_style dpd/ext 1 ${rc} 3854262
pair_style dpd/ext 1 1 3854262
pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD}
pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD}
pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD}
timestep 0.01
run_style verlet
velocity all create ${T} 68768932
velocity all create 1 68768932
thermo_style custom step time temp press
thermo 500
fix 1 all nve
run 50000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.52
ghost atom cutoff = 1.52
binsize = 0.76, bins = 8 8 8
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair dpd/ext, 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) = 3.087 | 3.087 | 3.087 Mbytes
Step Time Temp Press
0 0 1 8.8992215
500 5 0.93699892 8.1219621
1000 10 0.99211009 7.4709658
1500 15 0.91190984 8.828742
2000 20 0.90749036 9.1258378
2500 25 0.97960404 7.085574
3000 30 1.0314836 6.8400202
3500 35 1.0137019 7.2346862
4000 40 0.98189616 6.7265624
4500 45 1.0127497 6.6718402
5000 50 0.90659787 7.4911309
5500 55 1.0257891 6.8163777
6000 60 1.0596209 7.8511522
6500 65 0.95679865 8.4091947
7000 70 1.012617 7.4162991
7500 75 1.0990412 7.160905
8000 80 0.91085269 7.6861008
8500 85 1.1000209 6.4818934
9000 90 0.99982282 8.1312206
9500 95 1.1330979 7.7167159
10000 100 0.98147521 8.4394218
10500 105 1.0254021 7.23574
11000 110 0.94064194 7.9766833
11500 115 1.012364 8.4285752
12000 120 0.94787277 7.0819132
12500 125 1.13729 7.9636837
13000 130 1.1200519 7.1570016
13500 135 0.96797085 8.9794827
14000 140 1.0271217 7.4193307
14500 145 1.0154843 7.3495938
15000 150 1.0408558 7.3047404
15500 155 1.0801685 6.8072764
16000 160 0.9921089 7.3200563
16500 165 0.92952943 7.281934
17000 170 0.87149276 7.6508951
17500 175 0.92808338 6.4774803
18000 180 1.008898 7.1954708
18500 185 0.95962238 8.0257166
19000 190 0.99501354 8.5364854
19500 195 0.97420657 8.3140832
20000 200 0.99926953 7.7840117
20500 205 1.0503096 7.9214552
21000 210 0.97782558 7.4084605
21500 215 0.90363877 7.2867997
22000 220 1.0045369 7.7341956
22500 225 1.0319487 8.4140146
23000 230 1.006863 7.6023442
23500 235 0.90302749 8.0230562
24000 240 1.0768463 7.7315652
24500 245 1.0529241 7.9835388
25000 250 0.96057288 6.9591339
25500 255 0.98941425 7.4287206
26000 260 0.99120107 7.0440907
26500 265 0.94017831 7.9499345
27000 270 0.93766339 8.118634
27500 275 0.98309918 7.9865412
28000 280 1.0191736 8.3330592
28500 285 0.99546328 8.3419405
29000 290 0.95703084 7.313665
29500 295 1.0122694 8.1900103
30000 300 1.0758207 8.2876755
30500 305 1.0981472 6.4742286
31000 310 1.0356215 6.4857599
31500 315 0.95584989 8.4446078
32000 320 1.0591455 8.3936647
32500 325 0.92674627 7.0391747
33000 330 0.93486399 7.6892746
33500 335 1.0772579 7.1395468
34000 340 1.1029975 7.4249835
34500 345 0.9845352 6.3478805
35000 350 1.1004884 8.0179815
35500 355 0.97596833 8.1652441
36000 360 1.0026086 7.8100907
36500 365 1.0242946 7.4683685
37000 370 0.98485255 7.9021959
37500 375 1.078371 8.726722
38000 380 0.99139516 7.3585787
38500 385 1.0531594 8.5221732
39000 390 1.0290073 7.0905003
39500 395 1.0368491 8.0293456
40000 400 1.0520724 7.6372283
40500 405 0.94925657 8.9578914
41000 410 0.99919726 7.7207005
41500 415 1.0507736 6.9924906
42000 420 1.0442899 7.8115665
42500 425 1.0192672 8.5123404
43000 430 0.9784861 8.0556966
43500 435 0.99592222 8.0665153
44000 440 0.95621235 8.4132911
44500 445 0.93400296 7.3266133
45000 450 1.0389454 7.2458003
45500 455 1.1076673 6.5868539
46000 460 1.0826918 7.9286381
46500 465 0.93589963 8.5310745
47000 470 1.0352143 6.6366463
47500 475 1.0497186 8.5074329
48000 480 0.96107226 7.7505527
48500 485 1.1061337 8.2753596
49000 490 1.0337198 7.5777833
49500 495 0.94052507 7.3661443
50000 500 0.98527818 7.1746325
Loop time of 9.88248 on 1 procs for 50000 steps with 200 atoms
Performance: 4371371.882 tau/day, 5059.458 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.7028 | 8.7028 | 8.7028 | 0.0 | 88.06
Neigh | 0.73687 | 0.73687 | 0.73687 | 0.0 | 7.46
Comm | 0.31881 | 0.31881 | 0.31881 | 0.0 | 3.23
Output | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.01
Modify | 0.081394 | 0.081394 | 0.081394 | 0.0 | 0.82
Other | | 0.04118 | | | 0.42
Nlocal: 200.000 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 547.000 ave 547 max 547 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1651.00 ave 1651 max 1651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1651
Ave neighs/atom = 8.2550000
Neighbor list builds = 5000
Dangerous builds = 5000
write_data final.data pair ij
System init for write_data ...
Total wall time: 0:00:10

201
examples/PACKAGES/USER-MISC/dpd_ext/dpdext/log.10Mar21.dpdext.g++.4 Normal file
View File

@ -0,0 +1,201 @@
LAMMPS (8 Apr 2021)
# DPD Fluid
variable T equal 1.0
variable rc equal 1.0
variable rcD equal 1.2
units lj
boundary p p p
atom_style atomic
dimension 3
newton on
comm_modify vel yes
### create box and configuration
variable L equal 5.0
lattice fcc 3.0
Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424
region simBox block 0 ${L} 0 ${L} 0 ${L}
region simBox block 0 5 0 ${L} 0 ${L}
region simBox block 0 5 0 5 0 ${L}
region simBox block 0 5 0 5 0 5
create_box 2 simBox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.5032121 5.5032121 5.5032121)
1 by 2 by 2 MPI processor grid
#create_atoms 1 region simBox
create_atoms 1 random 100 132456 simBox
Created 100 atoms
create_atoms CPU = 0.001 seconds
create_atoms 2 random 100 132456 simBox
Created 100 atoms
create_atoms CPU = 0.000 seconds
mass 1 1.0
mass 2 2.0
###
pair_style dpd/ext ${T} ${rc} 3854262
pair_style dpd/ext 1 ${rc} 3854262
pair_style dpd/ext 1 1 3854262
pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD}
pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD}
pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD}
timestep 0.01
run_style verlet
velocity all create ${T} 68768932
velocity all create 1 68768932
thermo_style custom step time temp press
thermo 500
fix 1 all nve
run 50000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.52
ghost atom cutoff = 1.52
binsize = 0.76, bins = 8 8 8
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair dpd/ext, 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) = 3.064 | 3.064 | 3.064 Mbytes
Step Time Temp Press
0 0 1 7.9021356
500 5 0.937908 7.0735774
1000 10 0.89467862 7.7074585
1500 15 1.0197239 8.6662041
2000 20 1.0306203 8.0831978
2500 25 0.94106312 7.4609953
3000 30 1.0217162 7.7000536
3500 35 0.9694633 6.9496101
4000 40 0.89886564 7.5844291
4500 45 0.9914389 6.5459858
5000 50 1.0503316 7.1639528
5500 55 0.95397384 7.2900451
6000 60 0.91097079 7.4484481
6500 65 1.0212125 8.6396803
7000 70 0.84788375 9.2247619
7500 75 1.0477577 7.9631111
8000 80 1.0473514 7.2904431
8500 85 1.0482936 7.9668363
9000 90 1.0239558 7.1715815
9500 95 1.0727305 8.2075133
10000 100 0.96755536 7.8062307
10500 105 1.0357222 8.2249507
11000 110 1.053488 6.8283393
11500 115 0.89283913 8.9044509
12000 120 1.0085932 8.1844316
12500 125 0.84259725 6.9608932
13000 130 1.0559908 7.5907714
13500 135 0.95175487 8.8486631
14000 140 0.954129 8.2199072
14500 145 1.0034836 8.6956618
15000 150 0.99411864 7.3723436
15500 155 1.0876662 8.5906664
16000 160 0.98613154 7.6599681
16500 165 1.0355659 6.7243908
17000 170 1.0838802 7.5905171
17500 175 0.95966717 7.3268842
18000 180 0.91267962 8.1126836
18500 185 0.9625394 8.0889468
19000 190 1.0209688 7.2104928
19500 195 0.93315956 8.3484128
20000 200 1.0430989 6.4154856
20500 205 1.037892 7.3727084
21000 210 1.0551654 8.3732908
21500 215 0.97922101 8.0403654
22000 220 1.0480356 9.2304431
22500 225 1.0009668 8.0807868
23000 230 1.0808549 7.9128664
23500 235 0.99282487 7.550466
24000 240 0.96893196 8.0123396
24500 245 0.96945612 6.9129899
25000 250 0.9373397 6.2942852
25500 255 0.98958822 7.8259805
26000 260 0.97971277 7.3263113
26500 265 0.91588062 8.284996
27000 270 1.0045677 7.490418
27500 275 0.92664827 7.2434156
28000 280 0.98527367 7.1695053
28500 285 0.97862372 8.2272887
29000 290 1.067876 8.3157621
29500 295 1.0688998 7.5106281
30000 300 1.117583 8.8135518
30500 305 1.035452 7.3572033
31000 310 1.03275 8.1486503
31500 315 0.96000074 7.6740792
32000 320 0.91763282 7.6603754
32500 325 0.99394287 8.8127132
33000 330 1.0021499 7.9881263
33500 335 0.97639399 8.2361021
34000 340 1.0309313 8.2918535
34500 345 1.0214124 7.3886765
35000 350 1.0029326 8.2745874
35500 355 1.0634485 6.4161924
36000 360 1.0242523 7.4099968
36500 365 1.0302234 8.0604043
37000 370 1.0143945 7.34914
37500 375 0.99553421 6.8818266
38000 380 1.0073546 7.6254332
38500 385 1.0068118 7.4673312
39000 390 0.95181135 6.1644033
39500 395 0.98964849 8.501371
40000 400 0.99441011 8.1515808
40500 405 1.0339683 7.6747037
41000 410 0.99467835 7.8743708
41500 415 1.0231331 7.3169584
42000 420 0.94617359 8.0079888
42500 425 1.0163237 7.7949198
43000 430 0.97039825 8.8842702
43500 435 1.0326956 7.6700965
44000 440 1.1106283 8.2900664
44500 445 0.96697428 7.0408563
45000 450 1.0137186 6.8316108
45500 455 1.0531692 8.0051631
46000 460 1.0382619 7.2937333
46500 465 0.90277459 7.9676952
47000 470 1.00751 8.7594948
47500 475 0.95565907 8.320444
48000 480 1.0396091 7.9262425
48500 485 1.0349892 8.333501
49000 490 0.9759139 7.4839858
49500 495 0.91538068 7.1780491
50000 500 1.0310634 7.1522794
Loop time of 8.5908 on 4 procs for 50000 steps with 200 atoms
Performance: 5028633.375 tau/day, 5820.178 timesteps/s
95.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.9505 | 5.054 | 5.1885 | 4.1 | 58.83
Neigh | 0.47025 | 0.47603 | 0.47954 | 0.5 | 5.54
Comm | 2.7876 | 2.9237 | 3.0336 | 5.5 | 34.03
Output | 0.0024114 | 0.0029766 | 0.0046443 | 1.8 | 0.03
Modify | 0.062911 | 0.064188 | 0.065603 | 0.4 | 0.75
Other | | 0.06992 | | | 0.81
Nlocal: 50.0000 ave 53 max 46 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Nghost: 296.000 ave 301 max 290 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 410.750 ave 431 max 357 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Total # of neighbors = 1643
Ave neighs/atom = 8.2150000
Neighbor list builds = 5000
Dangerous builds = 5000
write_data final.data pair ij
System init for write_data ...
Total wall time: 0:00:08

2196
examples/PACKAGES/USER-MISC/dpd_ext/dpdext_tstat/cg_spce.data Normal file
View File

File diff suppressed because it is too large Load Diff

354
examples/PACKAGES/USER-MISC/dpd_ext/dpdext_tstat/cg_spce_table.pot Normal file
View File

@ -0,0 +1,354 @@
VOTCA
N 351 R 2.0 9.0
1 2.000000E+00 2.190202E+01 7.229762E+01
2 2.020000E+00 2.048957E+01 6.887333E+01
3 2.040000E+00 1.915004E+01 6.500604E+01
4 2.060000E+00 1.789228E+01 6.069573E+01
5 2.080000E+00 1.672516E+01 5.594242E+01
6 2.100000E+00 1.565754E+01 5.074609E+01
7 2.120000E+00 1.467088E+01 4.787307E+01
8 2.140000E+00 1.374450E+01 4.471740E+01
9 2.160000E+00 1.288407E+01 4.127908E+01
10 2.180000E+00 1.209522E+01 3.755811E+01
11 2.200000E+00 1.138363E+01 3.355449E+01
12 2.220000E+00 1.072913E+01 3.188695E+01
13 2.240000E+00 1.010845E+01 3.017359E+01
14 2.260000E+00 9.522496E+00 2.841440E+01
15 2.280000E+00 8.972182E+00 2.660938E+01
16 2.300000E+00 8.458426E+00 2.475854E+01
17 2.320000E+00 8.014166E+00 2.006698E+01
18 2.340000E+00 7.639767E+00 1.777244E+01
19 2.360000E+00 7.287288E+00 1.787493E+01
20 2.380000E+00 6.908790E+00 2.037445E+01
21 2.400000E+00 6.456330E+00 2.527099E+01
22 2.420000E+00 5.858025E+00 3.384695E+01
23 2.440000E+00 5.130955E+00 3.814748E+01
24 2.460000E+00 4.360629E+00 3.817257E+01
25 2.480000E+00 3.632555E+00 3.392224E+01
26 2.500000E+00 3.032242E+00 2.539647E+01
27 2.520000E+00 2.547993E+00 2.297813E+01
28 2.540000E+00 2.115131E+00 2.025763E+01
29 2.560000E+00 1.739702E+00 1.723497E+01
30 2.580000E+00 1.427747E+00 1.391013E+01
31 2.600000E+00 1.185311E+00 1.028314E+01
32 2.620000E+00 9.860176E-01 9.578245E+00
33 2.640000E+00 8.048986E-01 8.465708E+00
34 2.660000E+00 6.501069E-01 6.945526E+00
35 2.680000E+00 5.297952E-01 5.017699E+00
36 2.700000E+00 4.521166E-01 2.682227E+00
37 2.720000E+00 3.986447E-01 2.615311E+00
38 2.740000E+00 3.494900E-01 2.250522E+00
39 2.760000E+00 3.106097E-01 1.587859E+00
40 2.780000E+00 2.879614E-01 6.273237E-01
41 2.800000E+00 2.875026E-01 -6.310851E-01
42 2.820000E+00 3.002733E-01 -6.543549E-01
43 2.840000E+00 3.140112E-01 -7.277911E-01
44 2.860000E+00 3.297194E-01 -8.513935E-01
45 2.880000E+00 3.484014E-01 -1.025162E+00
46 2.900000E+00 3.710604E-01 -1.249097E+00
47 2.920000E+00 3.974884E-01 -1.380483E+00
48 2.940000E+00 4.257507E-01 -1.432530E+00
49 2.960000E+00 4.542607E-01 -1.405240E+00
50 2.980000E+00 4.814314E-01 -1.298611E+00
51 3.000000E+00 5.056762E-01 -1.112645E+00
52 3.020000E+00 5.266502E-01 -9.832894E-01
53 3.040000E+00 5.449492E-01 -8.451544E-01
54 3.060000E+00 5.603978E-01 -6.982396E-01
55 3.080000E+00 5.728203E-01 -5.425450E-01
56 3.100000E+00 5.820411E-01 -3.780706E-01
57 3.120000E+00 5.882509E-01 -2.409307E-01
58 3.140000E+00 5.915991E-01 -9.190908E-02
59 3.160000E+00 5.918481E-01 6.899430E-02
60 3.180000E+00 5.887601E-01 2.417794E-01
61 3.200000E+00 5.820977E-01 4.264463E-01
62 3.220000E+00 5.733491E-01 4.528343E-01
63 3.240000E+00 5.638075E-01 5.057356E-01
64 3.260000E+00 5.529429E-01 5.851503E-01
65 3.280000E+00 5.402248E-01 6.910784E-01
66 3.300000E+00 5.251230E-01 8.235199E-01
67 3.320000E+00 5.086524E-01 8.236482E-01
68 3.340000E+00 4.921725E-01 8.244583E-01
69 3.360000E+00 4.756696E-01 8.259503E-01
70 3.380000E+00 4.591299E-01 8.281240E-01
71 3.400000E+00 4.425400E-01 8.309796E-01
72 3.420000E+00 4.259181E-01 8.311861E-01
73 3.440000E+00 4.092937E-01 8.312292E-01
74 3.460000E+00 3.926700E-01 8.311089E-01
75 3.480000E+00 3.760504E-01 8.308252E-01
76 3.500000E+00 3.594381E-01 8.303781E-01
77 3.520000E+00 3.428394E-01 8.295412E-01
78 3.540000E+00 3.262547E-01 8.289646E-01
79 3.560000E+00 3.096790E-01 8.286483E-01
80 3.580000E+00 2.931071E-01 8.285923E-01
81 3.600000E+00 2.765336E-01 8.287966E-01
82 3.620000E+00 2.599901E-01 8.254306E-01
83 3.640000E+00 2.435212E-01 8.213359E-01
84 3.660000E+00 2.271415E-01 8.165124E-01
85 3.680000E+00 2.108656E-01 8.109603E-01
86 3.700000E+00 1.947080E-01 8.046794E-01
87 3.720000E+00 1.790243E-01 7.653050E-01
88 3.740000E+00 1.640312E-01 7.356166E-01
89 3.760000E+00 1.495351E-01 7.156143E-01
90 3.780000E+00 1.353421E-01 7.052980E-01
91 3.800000E+00 1.212586E-01 7.046676E-01
92 3.820000E+00 1.072429E-01 6.965706E-01
93 3.840000E+00 9.340878E-02 6.865180E-01
94 3.860000E+00 7.979524E-02 6.745098E-01
95 3.880000E+00 6.644142E-02 6.605462E-01
96 3.900000E+00 5.338643E-02 6.446270E-01
97 3.920000E+00 4.067486E-02 6.268536E-01
98 3.940000E+00 2.829935E-02 6.110218E-01
99 3.960000E+00 1.622105E-02 5.971317E-01
100 3.980000E+00 4.401131E-03 5.851833E-01
101 4.000000E+00 -7.199230E-03 5.751764E-01
102 4.020000E+00 -1.856170E-02 5.611971E-01
103 4.040000E+00 -2.965216E-02 5.479743E-01
104 4.060000E+00 -4.048572E-02 5.355079E-01
105 4.080000E+00 -5.107752E-02 5.237981E-01
106 4.100000E+00 -6.144268E-02 5.128447E-01
107 4.120000E+00 -7.151117E-02 4.939504E-01
108 4.140000E+00 -8.119856E-02 4.747353E-01
109 4.160000E+00 -9.049845E-02 4.551994E-01
110 4.180000E+00 -9.940440E-02 4.353427E-01
111 4.200000E+00 -1.079100E-01 4.151651E-01
112 4.220000E+00 -1.159565E-01 3.900062E-01
113 4.240000E+00 -1.235312E-01 3.679865E-01
114 4.260000E+00 -1.306969E-01 3.491061E-01
115 4.280000E+00 -1.375164E-01 3.333651E-01
116 4.300000E+00 -1.440524E-01 3.207633E-01
117 4.320000E+00 -1.503014E-01 3.040292E-01
118 4.340000E+00 -1.562092E-01 2.866389E-01
119 4.360000E+00 -1.617626E-01 2.685925E-01
120 4.380000E+00 -1.669485E-01 2.498899E-01
121 4.400000E+00 -1.717538E-01 2.305311E-01
122 4.420000E+00 -1.760941E-01 2.036400E-01
123 4.440000E+00 -1.799054E-01 1.776469E-01
124 4.460000E+00 -1.832059E-01 1.525518E-01
125 4.480000E+00 -1.860135E-01 1.283546E-01
126 4.500000E+00 -1.883461E-01 1.050554E-01
127 4.520000E+00 -1.902569E-01 8.558005E-02
128 4.540000E+00 -1.917515E-01 6.344105E-02
129 4.560000E+00 -1.927768E-01 3.863842E-02
130 4.580000E+00 -1.932793E-01 1.117216E-02
131 4.600000E+00 -1.932059E-01 -1.895774E-02
132 4.620000E+00 -1.926829E-01 -3.331832E-02
133 4.640000E+00 -1.918741E-01 -4.753697E-02
134 4.660000E+00 -1.907824E-01 -6.161370E-02
135 4.680000E+00 -1.894105E-01 -7.554851E-02
136 4.700000E+00 -1.877614E-01 -8.934140E-02
137 4.720000E+00 -1.859159E-01 -9.580751E-02
138 4.740000E+00 -1.839049E-01 -1.058976E-01
139 4.760000E+00 -1.816559E-01 -1.196116E-01
140 4.780000E+00 -1.790963E-01 -1.369495E-01
141 4.800000E+00 -1.761537E-01 -1.579114E-01
142 4.820000E+00 -1.728280E-01 -1.744216E-01
143 4.840000E+00 -1.691864E-01 -1.895036E-01
144 4.860000E+00 -1.652574E-01 -2.031575E-01
145 4.880000E+00 -1.610696E-01 -2.153832E-01
146 4.900000E+00 -1.566516E-01 -2.261808E-01
147 4.920000E+00 -1.521084E-01 -2.290714E-01
148 4.940000E+00 -1.474515E-01 -2.375453E-01
149 4.960000E+00 -1.425693E-01 -2.516026E-01
150 4.980000E+00 -1.373502E-01 -2.712432E-01
151 5.000000E+00 -1.316824E-01 -2.964672E-01
152 5.020000E+00 -1.257009E-01 -3.016666E-01
153 5.040000E+00 -1.196162E-01 -3.067953E-01
154 5.060000E+00 -1.134296E-01 -3.118535E-01
155 5.080000E+00 -1.071425E-01 -3.168409E-01
156 5.100000E+00 -1.007564E-01 -3.217577E-01
157 5.120000E+00 -9.430843E-02 -3.230025E-01
158 5.140000E+00 -8.783782E-02 -3.240216E-01
159 5.160000E+00 -8.134907E-02 -3.248150E-01
160 5.180000E+00 -7.484672E-02 -3.253827E-01
161 5.200000E+00 -6.833527E-02 -3.257248E-01
162 5.220000E+00 -6.171989E-02 -3.350608E-01
163 5.240000E+00 -5.496291E-02 -3.398853E-01
164 5.260000E+00 -4.815456E-02 -3.401983E-01
165 5.280000E+00 -4.138506E-02 -3.359997E-01
166 5.300000E+00 -3.474465E-02 -3.272895E-01
167 5.320000E+00 -2.866480E-02 -2.819209E-01
168 5.340000E+00 -2.341879E-02 -2.439062E-01
169 5.360000E+00 -1.885953E-02 -2.132454E-01
170 5.380000E+00 -1.483994E-02 -1.899386E-01
171 5.400000E+00 -1.121296E-02 -1.739857E-01
172 5.420000E+00 -7.974056E-03 -1.497398E-01
173 5.440000E+00 -5.229953E-03 -1.245058E-01
174 5.460000E+00 -3.000413E-03 -9.828350E-02
175 5.480000E+00 -1.305201E-03 -7.107305E-02
176 5.500000E+00 -1.640790E-04 -4.287441E-02
177 5.520000E+00 6.371635E-04 -3.612657E-02
178 5.540000E+00 1.236053E-03 -2.263906E-02
179 5.560000E+00 1.497795E-03 -2.411882E-03
180 5.580000E+00 1.287597E-03 2.455496E-02
181 5.600000E+00 4.706651E-04 5.826147E-02
182 5.620000E+00 -7.026386E-04 5.910929E-02
183 5.640000E+00 -1.895322E-03 6.019943E-02
184 5.660000E+00 -3.112231E-03 6.153190E-02
185 5.680000E+00 -4.358213E-03 6.310668E-02
186 5.700000E+00 -5.638114E-03 6.492378E-02
187 5.720000E+00 -6.949688E-03 6.610584E-02
188 5.740000E+00 -8.277238E-03 6.652145E-02
189 5.760000E+00 -9.605436E-03 6.617062E-02
190 5.780000E+00 -1.091895E-02 6.505335E-02
191 5.800000E+00 -1.220246E-02 6.316963E-02
192 5.820000E+00 -1.341489E-02 5.820182E-02
193 5.840000E+00 -1.453566E-02 5.400257E-02
194 5.860000E+00 -1.558012E-02 5.057189E-02
195 5.880000E+00 -1.656366E-02 4.790978E-02
196 5.900000E+00 -1.750164E-02 4.601622E-02
197 5.920000E+00 -1.840088E-02 4.358369E-02
198 5.940000E+00 -1.923199E-02 3.920163E-02
199 5.960000E+00 -1.995595E-02 3.287003E-02
200 5.980000E+00 -2.053379E-02 2.458889E-02
201 6.000000E+00 -2.092651E-02 1.435822E-02
202 6.020000E+00 -2.120502E-02 1.352840E-02
203 6.040000E+00 -2.146907E-02 1.291186E-02
204 6.060000E+00 -2.172292E-02 1.250861E-02
205 6.080000E+00 -2.197084E-02 1.231865E-02
206 6.100000E+00 -2.221709E-02 1.234198E-02
207 6.120000E+00 -2.246474E-02 1.237271E-02
208 6.140000E+00 -2.270998E-02 1.210114E-02
209 6.160000E+00 -2.294677E-02 1.152726E-02
210 6.180000E+00 -2.316905E-02 1.065107E-02
211 6.200000E+00 -2.337079E-02 9.472569E-03
212 6.220000E+00 -2.332237E-02 -1.276224E-02
213 6.240000E+00 -2.292243E-02 -2.567822E-02
214 6.260000E+00 -2.235736E-02 -2.927535E-02
215 6.280000E+00 -2.181354E-02 -2.355364E-02
216 6.300000E+00 -2.147734E-02 -8.513096E-03
217 6.320000E+00 -2.141633E-02 1.466366E-03
218 6.340000E+00 -2.149820E-02 5.775798E-03
219 6.360000E+00 -2.160956E-02 4.415202E-03
220 6.380000E+00 -2.163701E-02 -2.615423E-03
221 6.400000E+00 -2.146714E-02 -1.531608E-02
222 6.420000E+00 -2.107402E-02 -2.337955E-02
223 6.440000E+00 -2.055660E-02 -2.774728E-02
224 6.460000E+00 -1.998877E-02 -2.841924E-02
225 6.480000E+00 -1.944446E-02 -2.539546E-02
226 6.500000E+00 -1.899759E-02 -1.867591E-02
227 6.520000E+00 -1.869042E-02 -1.259095E-02
228 6.540000E+00 -1.847196E-02 -9.804901E-03
229 6.560000E+00 -1.827623E-02 -1.031775E-02
230 6.580000E+00 -1.803726E-02 -1.412951E-02
231 6.600000E+00 -1.768906E-02 -2.124018E-02
232 6.620000E+00 -1.710949E-02 -3.551655E-02
233 6.640000E+00 -1.631641E-02 -4.259122E-02
234 6.660000E+00 -1.545385E-02 -4.246419E-02
235 6.680000E+00 -1.466585E-02 -3.513545E-02
236 6.700000E+00 -1.409644E-02 -2.060502E-02
237 6.720000E+00 -1.374966E-02 -1.461056E-02
238 6.740000E+00 -1.349054E-02 -1.183851E-02
239 6.760000E+00 -1.325464E-02 -1.228886E-02
240 6.780000E+00 -1.297750E-02 -1.596163E-02
241 6.800000E+00 -1.259469E-02 -2.285680E-02
242 6.820000E+00 -1.213049E-02 -2.349903E-02
243 6.840000E+00 -1.165728E-02 -2.375897E-02
244 6.860000E+00 -1.118268E-02 -2.363664E-02
245 6.880000E+00 -1.071436E-02 -2.313203E-02
246 6.900000E+00 -1.025995E-02 -2.224514E-02
247 6.920000E+00 -9.817276E-03 -2.203990E-02
248 6.940000E+00 -9.377653E-03 -2.193988E-02
249 6.960000E+00 -8.938979E-03 -2.194508E-02
250 6.980000E+00 -8.499148E-03 -2.205550E-02
251 7.000000E+00 -8.056057E-03 -2.227113E-02
252 7.020000E+00 -7.597830E-03 -2.345789E-02
253 7.040000E+00 -7.121492E-03 -2.408210E-02
254 7.060000E+00 -6.638296E-03 -2.414376E-02
255 7.080000E+00 -6.159492E-03 -2.364288E-02
256 7.100000E+00 -5.696331E-03 -2.257946E-02
257 7.120000E+00 -5.301441E-03 -1.729553E-02
258 7.140000E+00 -4.989070E-03 -1.432759E-02
259 7.160000E+00 -4.712898E-03 -1.367562E-02
260 7.180000E+00 -4.426605E-03 -1.533964E-02
261 7.200000E+00 -4.083872E-03 -1.931964E-02
262 7.220000E+00 -3.631995E-03 -2.538390E-02
263 7.240000E+00 -3.087883E-03 -2.854317E-02
264 7.260000E+00 -2.509635E-03 -2.879748E-02
265 7.280000E+00 -1.955351E-03 -2.614680E-02
266 7.300000E+00 -1.483130E-03 -2.059115E-02
267 7.320000E+00 -1.113389E-03 -1.639767E-02
268 7.340000E+00 -8.266321E-04 -1.229279E-02
269 7.360000E+00 -6.210869E-04 -8.276492E-03
270 7.380000E+00 -4.949818E-04 -4.348786E-03
271 7.400000E+00 -4.465449E-04 -5.096684E-04
272 7.420000E+00 -5.304321E-04 8.162452E-03
273 7.440000E+00 -7.436056E-04 1.241897E-02
274 7.460000E+00 -9.977534E-04 1.225988E-02
275 7.480000E+00 -1.204563E-03 7.685191E-03
276 7.500000E+00 -1.275724E-03 -1.305104E-03
277 7.520000E+00 -1.199415E-03 -5.916706E-03
278 7.540000E+00 -1.055417E-03 -8.074089E-03
279 7.560000E+00 -8.928131E-04 -7.777253E-03
280 7.580000E+00 -7.606883E-04 -5.026198E-03
281 7.600000E+00 -7.081267E-04 1.790768E-04
282 7.620000E+00 -7.213835E-04 1.157786E-03
283 7.640000E+00 -7.548855E-04 2.203601E-03
284 7.660000E+00 -8.099749E-04 3.316523E-03
285 7.680000E+00 -8.879938E-04 4.496550E-03
286 7.700000E+00 -9.902843E-04 5.743685E-03
287 7.720000E+00 -1.122403E-03 7.421734E-03
288 7.740000E+00 -1.285295E-03 8.820936E-03
289 7.760000E+00 -1.473382E-03 9.941291E-03
290 7.780000E+00 -1.681087E-03 1.078280E-02
291 7.800000E+00 -1.902835E-03 1.134546E-02
292 7.820000E+00 -2.225281E-03 2.008573E-02
293 7.840000E+00 -2.673724E-03 2.394500E-02
294 7.860000E+00 -3.150542E-03 2.292328E-02
295 7.880000E+00 -3.558115E-03 1.702056E-02
296 7.900000E+00 -3.798824E-03 6.236836E-03
297 7.920000E+00 -3.844315E-03 -1.142168E-03
298 7.940000E+00 -3.774961E-03 -5.247538E-03
299 7.960000E+00 -3.656237E-03 -6.079274E-03
300 7.980000E+00 -3.553615E-03 -3.637376E-03
301 8.000000E+00 -3.532566E-03 2.078155E-03
302 8.020000E+00 -3.611956E-03 5.494873E-03
303 8.040000E+00 -3.737724E-03 6.716053E-03
304 8.060000E+00 -3.865961E-03 5.741694E-03
305 8.080000E+00 -3.952755E-03 2.571796E-03
306 8.100000E+00 -3.954196E-03 -2.793640E-03
307 8.120000E+00 -3.873685E-03 -5.086591E-03
308 8.140000E+00 -3.757567E-03 -6.354313E-03
309 8.160000E+00 -3.626347E-03 -6.596805E-03
310 8.180000E+00 -3.500530E-03 -5.814068E-03
311 8.200000E+00 -3.400620E-03 -4.006101E-03
312 8.220000E+00 -3.334411E-03 -2.730570E-03
313 8.240000E+00 -3.286762E-03 -2.150229E-03
314 8.260000E+00 -3.243768E-03 -2.265076E-03
315 8.280000E+00 -3.191524E-03 -3.075114E-03
316 8.300000E+00 -3.116129E-03 -4.580340E-03
317 8.320000E+00 -2.964210E-03 -1.014102E-02
318 8.340000E+00 -2.729309E-03 -1.287854E-02
319 8.360000E+00 -2.467889E-03 -1.279292E-02
320 8.380000E+00 -2.236413E-03 -9.884157E-03
321 8.400000E+00 -2.091344E-03 -4.152240E-03
322 8.420000E+00 -2.034875E-03 -1.692189E-03
323 8.440000E+00 -2.015752E-03 -4.177491E-04
324 8.460000E+00 -2.010261E-03 -3.289192E-04
325 8.480000E+00 -1.994691E-03 -1.425700E-03
326 8.500000E+00 -1.945329E-03 -3.708091E-03
327 8.520000E+00 -1.867098E-03 -4.115259E-03
328 8.540000E+00 -1.780711E-03 -4.523663E-03
329 8.560000E+00 -1.686143E-03 -4.933304E-03
330 8.580000E+00 -1.583370E-03 -5.344181E-03
331 8.600000E+00 -1.472368E-03 -5.756296E-03
332 8.620000E+00 -1.328792E-03 -8.394009E-03
333 8.640000E+00 -1.144899E-03 -9.787974E-03
334 8.660000E+00 -9.455644E-04 -9.938189E-03
335 8.680000E+00 -7.556630E-04 -8.844656E-03
336 8.700000E+00 -6.000698E-04 -6.507373E-03
337 8.720000E+00 -5.364035E-04 -3.286769E-04
338 8.740000E+00 -5.681458E-04 3.033482E-03
339 8.760000E+00 -6.389659E-04 3.579102E-03
340 8.780000E+00 -6.925330E-04 1.308185E-03
341 8.800000E+00 -6.725164E-04 -3.779270E-03
342 8.820000E+00 -5.113768E-04 -1.169180E-02
343 8.840000E+00 -2.305599E-04 -1.574700E-02
344 8.860000E+00 9.278768E-05 -1.594487E-02
345 8.880000E+00 3.815195E-04 -1.228542E-02
346 8.900000E+00 5.584889E-04 -4.768636E-03
347 8.920000E+00 6.079481E-04 -2.335309E-04
348 8.940000E+00 5.700798E-04 3.964121E-03
349 8.960000E+00 4.516330E-04 7.824320E-03
350 8.980000E+00 2.593567E-04 1.134707E-02
351 9.000000E+00 0.000000E+00 1.453236E-02

31
examples/PACKAGES/USER-MISC/dpd_ext/dpdext_tstat/in.cg_spce Normal file
View File

@ -0,0 +1,31 @@
# Coarse-Grained SPC/E Water
variable T equal 300.0
variable rc equal 9.0
variable rcD equal 10.0
units real
boundary p p p
atom_style atomic
dimension 3
newton on
comm_modify vel yes
read_data cg_spce.data
pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262
pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc}
pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD}
timestep 1.0
run_style verlet
velocity all create ${T} 68768932
thermo_style custom step time temp press
thermo 10
fix 1 all nve
run 2000

293
examples/PACKAGES/USER-MISC/dpd_ext/dpdext_tstat/log.10Mar21.dpdext.g++.1 Normal file
View File

@ -0,0 +1,293 @@
LAMMPS (8 Apr 2021)
# Coarse-Grained SPC/E Water
variable T equal 300.0
variable rc equal 9.0
variable rcD equal 10.0
units real
boundary p p p
atom_style atomic
dimension 3
newton on
comm_modify vel yes
read_data cg_spce.data
Reading data file ...
orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.310000 40.310000 40.310000)
1 by 1 by 1 MPI processor grid
reading atoms ...
2180 atoms
read_data CPU = 0.020 seconds
pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262
pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 ${T} ${rc} 385262
pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 ${rc} 385262
pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 9 385262
pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc}
pair_coeff 1 1 table cg_spce_table.pot VOTCA 9
WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:461)
pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD}
pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10
timestep 1.0
run_style verlet
velocity all create ${T} 68768932
velocity all create 300 68768932
thermo_style custom step time temp press
thermo 10
fix 1 all nve
run 2000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 7 7 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair table, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
(2) pair dpd/ext/tstat, perpetual, copy from (1)
attributes: half, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 5.380 | 5.380 | 5.380 Mbytes
Step Time Temp Press
0 0 300 7368.7186
10 10 298.34842 6443.6033
20 20 303.36187 9303.0158
30 30 301.59356 7533.7912
40 40 300.97217 5623.9089
50 50 300.31652 9105.8093
60 60 296.92173 9213.304
70 70 294.36593 12701.327
80 80 295.30077 6098.4732
90 90 296.35396 8051.719
100 100 293.72532 5555.983
110 110 290.95711 9001.8346
120 120 290.91972 10264.241
130 130 294.14911 11450.959
140 140 299.11994 7244.1639
150 150 301.20082 7675.7516
160 160 300.71883 9718.1901
170 170 295.47176 8931.1414
180 180 290.45284 7381.7674
190 190 291.66922 11028.436
200 200 294.0543 11897.269
210 210 299.17955 8939.2171
220 220 298.45193 8047.038
230 230 300.48548 10033.64
240 240 299.24752 6310.7247
250 250 304.51487 8710.5626
260 260 303.6513 5230.8162
270 270 300.76074 12164.773
280 280 302.60275 11145.98
290 290 297.22957 9521.4384
300 300 297.1365 7446.9006
310 310 292.18323 8021.8344
320 320 295.03958 9130.8594
330 330 293.9622 4647.512
340 340 290.77751 8001.486
350 350 292.34687 11887.668
360 360 295.95968 9262.148
370 370 293.50476 4181.549
380 380 288.69498 7632.071
390 390 289.63957 5130.0205
400 400 295.02212 5643.5024
410 410 296.3944 7267.235
420 420 299.22019 7149.9305
430 430 298.36689 8384.595
440 440 295.33149 10515.75
450 450 294.76959 11569.389
460 460 300.141 7272.4453
470 470 299.14431 7792.5419
480 480 302.3697 5837.8675
490 490 301.94692 6999.1059
500 500 300.25929 4885.3948
510 510 302.50013 8231.0438
520 520 300.76412 8445.0349
530 530 298.5016 9110.432
540 540 301.14513 9348.6421
550 550 297.36425 10753.314
560 560 296.50046 10476.823
570 570 300.57267 9889.7968
580 580 300.4868 8377.423
590 590 296.65103 6859.32
600 600 298.50013 7080.5995
610 610 300.28274 9502.5438
620 620 298.45508 8819.7846
630 630 300.24859 6291.4944
640 640 299.38719 7430.2366
650 650 297.91915 9435.3218
660 660 300.61208 6287.9931
670 670 303.59291 8357.7639
680 680 301.85511 1697.3038
690 690 298.96873 5210.2286
700 700 298.09035 7510.4359
710 710 303.11692 10129.526
720 720 302.65473 10488.388
730 730 300.15444 7118.5953
740 740 300.19245 10582.032
750 750 296.73618 6538.0363
760 760 299.72857 7588.9487
770 770 299.00347 6633.9983
780 780 301.38129 8053.5347
790 790 298.54819 8711.4965
800 800 305.54197 9717.9727
810 810 302.96497 7582.0444
820 820 306.81537 9433.6446
830 830 309.16373 10088.582
840 840 313.53881 9509.8624
850 850 310.82992 5366.015
860 860 306.49798 8499.9157
870 870 308.93421 5690.3242
880 880 302.56668 5526.3636
890 890 306.72501 7380.8469
900 900 308.87199 10388.13
910 910 312.7367 6613.0734
920 920 308.34508 5903.4291
930 930 306.39924 8615.6622
940 940 310.37544 6849.4694
950 950 310.13051 6188.7605
960 960 308.68049 7637.532
970 970 302.85465 6448.7926
980 980 307.40719 8763.0959
990 990 304.02815 8373.6518
1000 1000 300.69539 5682.6678
1010 1010 299.16385 6012.246
1020 1020 305.118 7913.4144
1030 1030 304.20382 10580.788
1040 1040 302.91134 7698.4548
1050 1050 298.08593 8952.6724
1060 1060 302.56196 10602.997
1070 1070 305.98211 12174.358
1080 1080 305.70253 12288.219
1090 1090 303.22805 7922.7166
1100 1100 301.54879 5031.3836
1110 1110 302.57611 8547.4189
1120 1120 302.00845 12966.595
1130 1130 296.10912 4514.1707
1140 1140 295.11601 6543.7239
1150 1150 287.29188 6453.3386
1160 1160 284.83881 7168.9427
1170 1170 289.77871 7895.7434
1180 1180 293.48011 7680.6885
1190 1190 295.69035 8609.6593
1200 1200 296.0653 7343.68
1210 1210 302.72922 6973.6048
1220 1220 304.11805 7322.7664
1230 1230 300.24647 6418.2612
1240 1240 293.24074 9039.1214
1250 1250 300.56214 7877.4055
1260 1260 308.03086 5644.2135
1270 1270 311.12289 6875.5126
1280 1280 307.83182 7204.9894
1290 1290 309.58491 9993.2255
1300 1300 305.36536 8626.859
1310 1310 304.35084 3471.1205
1320 1320 304.40125 2149.2701
1330 1330 295.74547 6252.9592
1340 1340 293.16034 3407.4408
1350 1350 298.6302 10139.977
1360 1360 300.46627 7312.9011
1370 1370 298.00367 2780.8886
1380 1380 300.97807 9403.3451
1390 1390 294.32612 12005.453
1400 1400 296.13403 5569.4907
1410 1410 297.86152 9558.6064
1420 1420 303.01992 8678.345
1430 1430 298.53849 5544.6316
1440 1440 293.60633 12879.765
1450 1450 296.28813 9312.4229
1460 1460 292.64466 8344.5877
1470 1470 295.28975 7689.9396
1480 1480 300.10761 7436.7346
1490 1490 291.6152 8909.6757
1500 1500 286.644 9756.5014
1510 1510 294.52064 10383.164
1520 1520 297.49618 4972.89
1530 1530 295.63379 6192.5729
1540 1540 295.04528 4987.7191
1550 1550 290.41403 7013.6076
1560 1560 295.62326 7222.5009
1570 1570 299.90584 4282.5688
1580 1580 299.04532 7885.433
1590 1590 300.03907 5508.0652
1600 1600 298.05683 9262.3744
1610 1610 297.50015 9544.6913
1620 1620 303.21217 6393.6756
1630 1630 304.44383 9674.6583
1640 1640 302.68977 9065.4408
1650 1650 303.62415 6851.1575
1660 1660 306.11103 8592.0481
1670 1670 300.84566 8483.551
1680 1680 303.92882 10113.096
1690 1690 305.02534 7389.9402
1700 1700 303.52902 5541.9256
1710 1710 299.27905 9547.7344
1720 1720 294.14366 7269.2402
1730 1730 299.49977 8086.0601
1740 1740 298.66942 7026.6067
1750 1750 296.94428 9595.2435
1760 1760 297.36921 6268.7436
1770 1770 299.88423 10598.189
1780 1780 293.76868 7405.7641
1790 1790 297.19444 10837.102
1800 1800 296.46054 8345.699
1810 1810 299.06801 5256.5992
1820 1820 294.17725 5510.7529
1830 1830 286.78527 6310.8881
1840 1840 284.89686 8249.1144
1850 1850 293.79389 4578.9263
1860 1860 298.31279 8752.305
1870 1870 295.31087 8401.2736
1880 1880 298.13297 4354.8694
1890 1890 298.90786 11454.088
1900 1900 299.1416 9121.4138
1910 1910 296.43134 12157.884
1920 1920 292.05445 8613.1522
1930 1930 300.3421 7898.3626
1940 1940 304.55746 6311.259
1950 1950 304.03899 8789.3537
1960 1960 305.08259 7243.5622
1970 1970 304.0858 8712.4796
1980 1980 299.14574 5166.3501
1990 1990 300.07254 10019.769
2000 2000 301.78176 8789.7968
Loop time of 91.2059 on 1 procs for 2000 steps with 2180 atoms
Performance: 1.895 ns/day, 12.667 hours/ns, 21.928 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 90.668 | 90.668 | 90.668 | 0.0 | 99.41
Neigh | 0.23231 | 0.23231 | 0.23231 | 0.0 | 0.25
Comm | 0.20819 | 0.20819 | 0.20819 | 0.0 | 0.23
Output | 0.0049558 | 0.0049558 | 0.0049558 | 0.0 | 0.01
Modify | 0.052906 | 0.052906 | 0.052906 | 0.0 | 0.06
Other | | 0.03904 | | | 0.04
Nlocal: 2180.00 ave 2180 max 2180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6693.00 ave 6693 max 6693 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 261496.0 ave 261496 max 261496 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 261496
Ave neighs/atom = 119.95229
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:01:31

293
examples/PACKAGES/USER-MISC/dpd_ext/dpdext_tstat/log.10Mar21.dpdext.g++.4 Normal file
View File

@ -0,0 +1,293 @@
LAMMPS (8 Apr 2021)
# Coarse-Grained SPC/E Water
variable T equal 300.0
variable rc equal 9.0
variable rcD equal 10.0
units real
boundary p p p
atom_style atomic
dimension 3
newton on
comm_modify vel yes
read_data cg_spce.data
Reading data file ...
orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.310000 40.310000 40.310000)
1 by 2 by 2 MPI processor grid
reading atoms ...
2180 atoms
read_data CPU = 0.005 seconds
pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262
pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 ${T} ${rc} 385262
pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 ${rc} 385262
pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 9 385262
pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc}
pair_coeff 1 1 table cg_spce_table.pot VOTCA 9
WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:461)
pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD}
pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10
timestep 1.0
run_style verlet
velocity all create ${T} 68768932
velocity all create 300 68768932
thermo_style custom step time temp press
thermo 10
fix 1 all nve
run 2000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 7 7 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair table, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
(2) pair dpd/ext/tstat, perpetual, copy from (1)
attributes: half, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.695 | 3.696 | 3.697 Mbytes
Step Time Temp Press
0 0 300 5965.5396
10 10 303.16391 8779.1574
20 20 306.9014 8268.573
30 30 305.84291 9976.0547
40 40 301.20527 8832.3902
50 50 305.72012 8041.0146
60 60 305.1676 7118.8042
70 70 305.01132 9423.9307
80 80 308.10236 10781.423
90 90 309.18703 3637.9961
100 100 305.11814 7726.7672
110 110 298.37346 8575.1602
120 120 304.79786 8910.8048
130 130 309.05401 6351.4839
140 140 304.28367 4805.137
150 150 300.28903 7412.6411
160 160 299.39358 10183.593
170 170 296.80729 5437.1054
180 180 295.2755 8317.0414
190 190 303.25949 8338.3453
200 200 303.24607 9636.5224
210 210 298.56684 10288.264
220 220 293.42999 9001.0482
230 230 293.12497 9083.5194
240 240 291.92847 9659.3388
250 250 299.2202 6328.759
260 260 297.45209 10405.677
270 270 292.12257 7273.9369
280 280 289.81113 8957.8747
290 290 299.06683 6695.3776
300 300 300.75468 6298.5705
310 310 296.26524 7432.4815
320 320 294.21403 9941.7038
330 330 293.01776 4750.2993
340 340 295.22553 4968.3595
350 350 293.95589 9224.5496
360 360 297.94278 8792.0395
370 370 298.99075 5453.7814
380 380 302.1188 6229.2283
390 390 298.48943 8517.5273
400 400 295.3701 11328.394
410 410 287.74238 4058.0382
420 420 288.83732 5706.6773
430 430 298.8242 6178.7142
440 440 304.42682 10138.321
450 450 300.28695 9731.3417
460 460 300.34539 9249.4691
470 470 303.32231 11638.718
480 480 301.46777 4186.402
490 490 292.56069 9184.8386
500 500 297.26162 11766.733
510 510 295.34018 6436.33
520 520 300.16314 9325.3669
530 530 305.00513 5947.6408
540 540 300.88805 5222.7384
550 550 301.56707 6669.1808
560 560 304.89854 10730.053
570 570 299.50424 7956.1042
580 580 301.23382 10192.246
590 590 298.81222 6017.2125
600 600 300.57891 4575.433
610 610 301.95936 6309.7515
620 620 301.09393 5993.6489
630 630 300.47565 4388.7137
640 640 299.31886 9535.6093
650 650 295.06025 7954.5811
660 660 298.72666 8630.7466
670 670 302.53833 5636.1305
680 680 306.32833 12539.149
690 690 296.1951 11345.293
700 700 297.00325 6352.1448
710 710 298.51181 6922.4379
720 720 293.80125 4849.4922
730 730 296.52677 11141.583
740 740 294.15306 3527.8677
750 750 294.74737 8454.0815
760 760 292.53913 8187.9032
770 770 294.37078 7487.5703
780 780 297.50085 9198.7697
790 790 298.37773 8969.0024
800 800 293.29879 6506.6479
810 810 296.58266 8805.7872
820 820 290.85616 5248.8123
830 830 292.29488 5123.8203
840 840 292.77623 8263.5675
850 850 297.88225 6777.7444
860 860 300.01913 10439.087
870 870 295.79578 7318.1322
880 880 301.5994 8242.4774
890 890 306.63208 8090.6106
900 900 303.53759 6831.2666
910 910 300.70481 3811.0498
920 920 299.96274 8351.1573
930 930 299.67435 7046.0534
940 940 310.81742 6887.6925
950 950 305.09984 4811.088
960 960 301.33039 4184.851
970 970 301.19205 6417.6542
980 980 299.6491 7738.2233
990 990 297.33655 9264.0874
1000 1000 302.33418 7166.2751
1010 1010 300.08402 9121.0882
1020 1020 302.82225 6405.7109
1030 1030 304.01683 6944.0839
1040 1040 305.82618 6160.3838
1050 1050 308.12518 4356.0931
1060 1060 307.64811 6954.7245
1070 1070 313.70509 5558.9804
1080 1080 316.09239 7250.6147
1090 1090 310.2845 5441.3722
1100 1100 300.18899 4417.8774
1110 1110 304.02471 5609.1668
1120 1120 303.46016 10355.031
1130 1130 305.68165 6400.913
1140 1140 308.78348 7235.1894
1150 1150 299.30025 9246.4856
1160 1160 302.70799 9866.9536
1170 1170 302.0977 8643.5532
1180 1180 307.15407 8866.4664
1190 1190 305.78146 7562.4911
1200 1200 302.54605 7974.9973
1210 1210 306.14264 9554.2381
1220 1220 308.89843 6219.5361
1230 1230 305.71844 7633.9105
1240 1240 306.51911 7705.4795
1250 1250 304.78473 8590.5595
1260 1260 300.82969 9281.5964
1270 1270 305.9271 4951.1323
1280 1280 310.32728 9446.3989
1290 1290 318.27879 9102.5544
1300 1300 310.45777 5931.5457
1310 1310 304.81268 1214.4291
1320 1320 307.08811 10315.961
1330 1330 306.86917 8584.9658
1340 1340 307.26912 7254.864
1350 1350 310.02754 8508.6256
1360 1360 306.12763 4912.6641
1370 1370 301.67924 6715.8196
1380 1380 298.37239 6149.8821
1390 1390 299.62894 8181.4761
1400 1400 301.60395 6714.4244
1410 1410 297.65752 7035.6575
1420 1420 297.02817 7510.2637
1430 1430 303.59177 10361.937
1440 1440 300.10771 8473.2311
1450 1450 291.21837 6097.9954
1460 1460 291.58663 7729.0841
1470 1470 292.52447 6555.8661
1480 1480 294.48264 6960.0201
1490 1490 298.34869 8044.2321
1500 1500 296.8193 11731.289
1510 1510 296.52073 5452.8935
1520 1520 294.54819 9591.7969
1530 1530 297.36394 5148.5383
1540 1540 289.08137 6057.0981
1550 1550 288.27007 8965.1965
1560 1560 294.84398 8316.9487
1570 1570 299.79573 8760.7322
1580 1580 295.66745 5045.5322
1590 1590 298.14356 7161.1834
1600 1600 297.10402 6529.9938
1610 1610 299.69137 7741.6027
1620 1620 304.93043 11222.109
1630 1630 302.01322 10893.107
1640 1640 295.47422 8400.3124
1650 1650 301.93122 7190.2609
1660 1660 305.02639 6140.5552
1670 1670 302.86047 8651.5366
1680 1680 304.82151 9909.407
1690 1690 300.48426 8428.8845
1700 1700 293.06643 5333.8144
1710 1710 295.43687 9103.4353
1720 1720 298.77208 8162.1053
1730 1730 300.08189 9603.4371
1740 1740 303.16004 10693.291
1750 1750 303.54199 9151.023
1760 1760 300.99281 4641.2985
1770 1770 297.36657 3888.5753
1780 1780 298.32969 7286.2299
1790 1790 297.34183 8975.8956
1800 1800 295.83042 6366.7607
1810 1810 295.92044 9308.4953
1820 1820 298.10087 7117.2369
1830 1830 296.13936 4849.3739
1840 1840 296.5869 8321.4011
1850 1850 296.74513 9530.6806
1860 1860 298.57398 8788.0603
1870 1870 299.12825 6015.4777
1880 1880 301.91639 11706.441
1890 1890 309.85968 10909.493
1900 1900 302.64998 8779.8967
1910 1910 301.62919 9176.3902
1920 1920 300.66238 5369.8681
1930 1930 297.64499 8185.09
1940 1940 296.47852 10188.803
1950 1950 297.802 6679.4466
1960 1960 299.78754 7316.8198
1970 1970 300.09083 6008.9414
1980 1980 297.94119 5615.6403
1990 1990 298.37687 9727.308
2000 2000 296.08394 6400.2746
Loop time of 41.5171 on 4 procs for 2000 steps with 2180 atoms
Performance: 4.162 ns/day, 5.766 hours/ns, 48.173 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 38.667 | 38.954 | 39.453 | 4.8 | 93.83
Neigh | 0.10947 | 0.11039 | 0.11153 | 0.3 | 0.27
Comm | 1.8661 | 2.3644 | 2.652 | 19.6 | 5.70
Output | 0.0082644 | 0.0094232 | 0.01281 | 2.0 | 0.02
Modify | 0.024678 | 0.025206 | 0.025888 | 0.3 | 0.06
Other | | 0.05335 | | | 0.13
Nlocal: 545.000 ave 559 max 531 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost: 3619.00 ave 3655 max 3594 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Neighs: 65415.5 ave 66835 max 64310 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 261662
Ave neighs/atom = 120.02844
Neighbor list builds = 26
Dangerous builds = 0
Total wall time: 0:00:41

1
examples/PACKAGES/USER-MISC/drip/C.drip Symbolic link
View File

@ -0,0 +1 @@
../../../../potentials/C.drip

1
examples/PACKAGES/USER-MISC/drip/CH.rebo Symbolic link
View File

@ -0,0 +1 @@
../../../../potentials/CH.rebo

6
examples/PACKAGES/USER-MISC/drip/README.txt Normal file
View File

@ -0,0 +1,6 @@
in.C_drip:
Use DRIP and REBO to relax a bilayer graphene.
in.CH_drip:
Use DRIP and REBO to relax a bilayer graphene with additional hydrogen atoms
on top of it.

416
examples/PACKAGES/USER-MISC/drip/data.C Normal file
View File

@ -0,0 +1,416 @@
LAMMPS data file
400 atoms
1 atom types
0.0 2.465000000000000e+01 xlo xhi
0.0 2.134752620328641e+01 ylo yhi
0.0 3.000000000000000e+01 zlo zhi
1.232500000000000e+01 0.000000000000000e+00 0.000000000000000e+00 xy xz yz
Masses
1 12.011
Atoms # molecular
1 1 1 0.000000000000000e+00 0.000000000000000e+00 1.498097531971289e+01
2 1 1 9.859999999999999e+00 1.707802096262913e+01 1.489139792549795e+01
3 1 1 2.588250000000000e+01 6.404257860985923e+00 1.495586615731768e+01
4 1 1 2.711500000000000e+01 7.115842067762138e+00 1.501795235919980e+01
5 1 1 4.930000000000000e+00 8.539010481314564e+00 1.492827527515956e+01
6 1 1 6.162499999999999e+00 9.250594688090777e+00 1.500678649580791e+01
7 1 1 3.204499999999999e+01 1.565485254907670e+01 1.511662064028576e+01
8 1 1 3.081250000000000e+01 1.494326834230049e+01 1.505500683988625e+01
9 1 1 7.395000000000000e+00 8.539010481314564e+00 1.504923694256975e+01
10 1 1 8.627500000000000e+00 9.250594688090777e+00 1.503332570633445e+01
11 1 1 9.859999999999999e+00 8.539010481314564e+00 1.508137430939768e+01
12 1 1 1.109250000000000e+01 9.250594688090777e+00 1.510475862694483e+01
13 1 1 1.109250000000000e+01 1.778960516940534e+01 1.494613902888088e+01
14 1 1 2.958000000000000e+01 1.565485254907670e+01 1.516279958068751e+01
15 1 1 1.232500000000000e+01 8.539010481314564e+00 1.511276583208523e+01
16 1 1 1.355750000000000e+01 9.250594688090777e+00 1.495632206546155e+01
17 1 1 1.479000000000000e+01 8.539010481314564e+00 1.498291715828213e+01
18 1 1 1.602250000000000e+01 9.250594688090777e+00 1.509801558902469e+01
19 1 1 2.711499999999999e+01 1.565485254907670e+01 1.500089766276763e+01
20 1 1 2.588250000000000e+01 1.494326834230049e+01 1.505114888970355e+01
21 1 1 1.725500000000000e+01 8.539010481314564e+00 1.504495103103041e+01
22 1 1 1.848750000000000e+01 9.250594688090777e+00 1.513527732850389e+01
23 1 1 1.972000000000000e+01 8.539010481314564e+00 1.502400693288890e+01
24 1 1 2.095250000000000e+01 9.250594688090777e+00 1.490419939433632e+01
25 1 1 2.465000000000000e+01 1.565485254907670e+01 1.492998117758711e+01
26 1 1 2.834750000000000e+01 1.494326834230049e+01 1.496091474579883e+01
27 1 1 2.465000000000000e+01 7.115842067762138e+00 1.497394355694102e+01
28 1 1 2.341750000000000e+01 6.404257860985923e+00 1.500235588455933e+01
29 1 1 2.218500000000000e+01 7.115842067762138e+00 1.503766448268803e+01
30 1 1 2.465000000000000e+01 4.269505240657282e+00 1.488340764495658e+01
31 1 1 2.588250000000000e+01 4.981089447433495e+00 1.490587231994899e+01
32 1 1 3.697500000000000e+00 6.404257860985923e+00 1.500462204163887e+01
33 1 1 4.930000000000000e+00 7.115842067762138e+00 1.507823175629797e+01
34 1 1 2.095250000000000e+01 1.778960516940534e+01 1.485635836857104e+01
35 1 1 1.972000000000000e+01 1.707802096262913e+01 1.508733405608850e+01
36 1 1 6.162500000000000e+00 6.404257860985923e+00 1.495657175139946e+01
37 1 1 7.395000000000000e+00 7.115842067762138e+00 1.505630699893542e+01
38 1 1 8.627500000000000e+00 6.404257860985923e+00 1.493710859708546e+01
39 1 1 9.859999999999999e+00 7.115842067762138e+00 1.498031036104573e+01
40 1 1 1.848750000000000e+01 1.778960516940534e+01 1.492663969598082e+01
41 1 1 1.725500000000000e+01 1.707802096262913e+01 1.487928391741343e+01
42 1 1 2.218500000000000e+01 1.280851572197185e+01 1.493339893560164e+01
43 1 1 1.232500000000000e+01 7.115842067762138e+00 1.507943978677017e+01
44 1 1 1.355750000000000e+01 6.404257860985923e+00 1.484914917113341e+01
45 1 1 1.479000000000000e+01 7.115842067762138e+00 1.516663648122805e+01
46 1 1 1.602250000000000e+01 1.778960516940534e+01 1.494170266401908e+01
47 1 1 1.479000000000000e+01 1.707802096262913e+01 1.489834582180523e+01
48 1 1 1.602250000000000e+01 6.404257860985923e+00 1.502658138746657e+01
49 1 1 1.725500000000000e+01 7.115842067762138e+00 1.498697322036154e+01
50 1 1 1.848750000000000e+01 6.404257860985923e+00 1.504573856434245e+01
51 1 1 1.972000000000000e+01 7.115842067762138e+00 1.498510668772038e+01
52 1 1 1.355750000000000e+01 1.778960516940534e+01 1.503160986637731e+01
53 1 1 1.232500000000000e+01 1.707802096262913e+01 1.482446479934924e+01
54 1 1 2.095250000000000e+01 6.404257860985923e+00 1.510811524523195e+01
55 1 1 2.341750000000000e+01 1.494326834230049e+01 1.505440697642049e+01
56 1 1 2.218500000000000e+01 1.707802096262913e+01 1.489480063588714e+01
57 1 1 2.218500000000000e+01 8.539010481314564e+00 1.495045959051609e+01
58 1 1 2.465000000000000e+01 8.539010481314564e+00 1.512601015985335e+01
59 1 1 2.588250000000000e+01 1.067376310164321e+01 1.495691790117351e+01
60 1 1 2.711500000000000e+01 1.138534730841942e+01 1.496195578420333e+01
61 1 1 9.859999999999999e+00 1.565485254907670e+01 1.488138963237187e+01
62 1 1 8.627500000000000e+00 1.494326834230049e+01 1.498700505084123e+01
63 1 1 2.834750000000000e+01 1.067376310164321e+01 1.504459111637339e+01
64 1 1 2.958000000000000e+01 1.138534730841942e+01 1.495098625433358e+01
65 1 1 7.395000000000000e+00 1.280851572197185e+01 1.505608046573023e+01
66 1 1 8.627500000000000e+00 1.352009992874806e+01 1.484199719552881e+01
67 1 1 3.081250000000000e+01 1.352009992874806e+01 1.483451056838223e+01
68 1 1 2.958000000000000e+01 1.280851572197185e+01 1.502332948089694e+01
69 1 1 9.859999999999999e+00 1.280851572197185e+01 1.506286085730730e+01
70 1 1 2.465000000000000e+01 1.138534730841942e+01 1.506305034228861e+01
71 1 1 1.109250000000000e+01 1.352009992874806e+01 1.491918072685150e+01
72 1 1 1.355750000000000e+01 1.352009992874806e+01 1.494644661191470e+01
73 1 1 2.834750000000000e+01 1.352009992874806e+01 1.496099714517733e+01
74 1 1 2.711500000000000e+01 1.280851572197185e+01 1.498298656405413e+01
75 1 1 1.479000000000000e+01 1.280851572197185e+01 1.511808602386498e+01
76 1 1 1.602250000000000e+01 1.352009992874806e+01 1.509196186449678e+01
77 1 1 1.725500000000000e+01 1.280851572197185e+01 1.494017769280163e+01
78 1 1 1.848750000000000e+01 1.352009992874806e+01 1.486540173862453e+01
79 1 1 2.588250000000000e+01 1.352009992874806e+01 1.502414429870090e+01
80 1 1 2.465000000000000e+01 1.280851572197185e+01 1.491189258035136e+01
81 1 1 1.972000000000000e+01 1.280851572197185e+01 1.503451993485524e+01
82 1 1 2.095250000000000e+01 1.352009992874806e+01 1.503423133885440e+01
83 1 1 1.232500000000000e+01 1.280851572197185e+01 1.492432047742539e+01
84 1 1 2.341750000000000e+01 1.067376310164321e+01 1.500488865182437e+01
85 1 1 1.109250000000000e+01 1.494326834230049e+01 1.509530225402135e+01
86 1 1 1.232500000000000e+01 1.565485254907670e+01 1.500246060086581e+01
87 1 1 2.588250000000000e+01 9.250594688090777e+00 1.498734533172262e+01
88 1 1 2.218500000000000e+01 1.565485254907670e+01 1.504729297899704e+01
89 1 1 2.095250000000000e+01 1.494326834230049e+01 1.486622917148261e+01
90 1 1 2.711500000000000e+01 8.539010481314564e+00 1.494373650471835e+01
91 1 1 2.834750000000000e+01 9.250594688090777e+00 1.488792788684821e+01
92 1 1 6.162500000000000e+00 1.067376310164321e+01 1.486731884367082e+01
93 1 1 7.395000000000000e+00 1.138534730841942e+01 1.509646856144050e+01
94 1 1 1.972000000000000e+01 1.565485254907670e+01 1.488798024124609e+01
95 1 1 1.848750000000000e+01 1.494326834230049e+01 1.489558509878004e+01
96 1 1 8.627500000000000e+00 1.067376310164321e+01 1.497336164791434e+01
97 1 1 9.859999999999999e+00 1.138534730841942e+01 1.496081048392299e+01
98 1 1 1.109250000000000e+01 1.067376310164321e+01 1.494580009249847e+01
99 1 1 1.232500000000000e+01 1.138534730841942e+01 1.510396759497348e+01
100 1 1 1.725500000000000e+01 1.565485254907670e+01 1.499338417222946e+01
101 1 1 1.602250000000000e+01 1.494326834230049e+01 1.511840116374763e+01
102 1 1 1.355750000000000e+01 1.067376310164321e+01 1.503281161003896e+01
103 1 1 1.479000000000000e+01 1.138534730841942e+01 1.499843298302028e+01
104 1 1 1.602250000000000e+01 1.067376310164321e+01 1.491311607132768e+01
105 1 1 1.725500000000000e+01 1.138534730841942e+01 1.504030511972019e+01
106 1 1 1.479000000000000e+01 1.565485254907670e+01 1.486944422096690e+01
107 1 1 1.355750000000000e+01 1.494326834230049e+01 1.476511580670247e+01
108 1 1 1.848750000000000e+01 1.067376310164321e+01 1.483733215135541e+01
109 1 1 1.972000000000000e+01 1.138534730841942e+01 1.483307878319485e+01
110 1 1 2.095250000000000e+01 1.067376310164321e+01 1.472377202887134e+01
111 1 1 2.218500000000000e+01 1.138534730841942e+01 1.494032335018560e+01
112 1 1 2.341750000000000e+01 9.250594688090777e+00 1.511930030385710e+01
113 1 1 2.341750000000000e+01 1.778960516940534e+01 1.506163255648677e+01
114 1 1 1.109250000000000e+01 6.404257860985923e+00 1.507183137955260e+01
115 1 1 2.218500000000000e+01 4.269505240657282e+00 1.492921198534790e+01
116 1 1 2.341750000000000e+01 7.115842067762137e-01 1.506491820629175e+01
117 1 1 1.232500000000000e+00 2.134752620328641e+00 1.507012124249483e+01
118 1 1 2.465000000000000e+00 2.846336827104855e+00 1.503655403336380e+01
119 1 1 2.218500000000000e+01 1.992435778973398e+01 1.505948767536701e+01
120 1 1 2.095250000000000e+01 1.921277358295777e+01 1.514330257618634e+01
121 1 1 3.697500000000000e+00 2.134752620328641e+00 1.502497496406354e+01
122 1 1 4.930000000000000e+00 2.846336827104855e+00 1.507374298221752e+01
123 1 1 6.162500000000000e+00 2.134752620328641e+00 1.493733326297393e+01
124 1 1 7.395000000000000e+00 2.846336827104855e+00 1.487495201368372e+01
125 1 1 1.972000000000000e+01 1.992435778973398e+01 1.505808760634221e+01
126 1 1 1.848750000000000e+01 1.921277358295777e+01 1.493872889432326e+01
127 1 1 2.218500000000000e+01 0.000000000000000e+00 1.501312853963581e+01
128 1 1 8.627500000000000e+00 2.134752620328641e+00 1.505205628279858e+01
129 1 1 2.341750000000000e+01 4.981089447433495e+00 1.507571160792217e+01
130 1 1 1.109250000000000e+01 2.134752620328641e+00 1.489358054803088e+01
131 1 1 1.232500000000000e+01 2.846336827104855e+00 1.499912561242418e+01
132 1 1 1.725500000000000e+01 1.992435778973398e+01 1.497577189332382e+01
133 1 1 1.602250000000000e+01 1.921277358295777e+01 1.499040615876794e+01
134 1 1 1.355750000000000e+01 2.134752620328641e+00 1.516072772863512e+01
135 1 1 1.479000000000000e+01 2.846336827104855e+00 1.507211585538748e+01
136 1 1 1.602250000000000e+01 2.134752620328641e+00 1.504045728176403e+01
137 1 1 1.725500000000000e+01 2.846336827104855e+00 1.504684394670705e+01
138 1 1 1.479000000000000e+01 1.992435778973398e+01 1.510384904069957e+01
139 1 1 1.355750000000000e+01 1.921277358295777e+01 1.511446984282775e+01
140 1 1 9.859999999999999e+00 2.846336827104855e+00 1.502182693962230e+01
141 1 1 1.848750000000000e+01 2.134752620328641e+00 1.492115016417242e+01
142 1 1 2.341750000000000e+01 1.921277358295777e+01 1.511940999724034e+01
143 1 1 2.095250000000000e+01 7.115842067762137e-01 1.499411067303495e+01
144 1 1 1.232500000000000e+00 7.115842067762137e-01 1.506494802778743e+01
145 1 1 3.451000000000000e+01 1.992435778973398e+01 1.504957420337895e+01
146 1 1 3.327750000000000e+01 1.921277358295777e+01 1.511072511003059e+01
147 1 1 2.465000000000000e+00 0.000000000000000e+00 1.500837434607164e+01
148 1 1 3.697500000000000e+00 7.115842067762137e-01 1.499541651074234e+01
149 1 1 4.930000000000000e+00 0.000000000000000e+00 1.509518604163723e+01
150 1 1 6.162500000000000e+00 7.115842067762137e-01 1.497074687620619e+01
151 1 1 3.204500000000000e+01 1.992435778973398e+01 1.500792890976805e+01
152 1 1 3.081250000000000e+01 1.921277358295777e+01 1.496690270418216e+01
153 1 1 7.395000000000000e+00 0.000000000000000e+00 1.524069684472765e+01
154 1 1 8.627500000000000e+00 7.115842067762137e-01 1.491839348334605e+01
155 1 1 2.465000000000000e+01 1.992435778973398e+01 1.498895095057103e+01
156 1 1 9.859999999999999e+00 0.000000000000000e+00 1.499465288102860e+01
157 1 1 2.958000000000000e+01 1.992435778973398e+01 1.495366550654662e+01
158 1 1 2.834750000000000e+01 1.921277358295777e+01 1.498688543050304e+01
159 1 1 1.232500000000000e+01 0.000000000000000e+00 1.502461005163719e+01
160 1 1 1.355750000000000e+01 7.115842067762137e-01 1.488675470180450e+01
161 1 1 1.479000000000000e+01 0.000000000000000e+00 1.499317346174183e+01
162 1 1 1.602250000000000e+01 7.115842067762137e-01 1.499167690758548e+01
163 1 1 2.711499999999999e+01 1.992435778973398e+01 1.501975964337061e+01
164 1 1 2.588250000000000e+01 1.921277358295777e+01 1.486203378273598e+01
165 1 1 1.725500000000000e+01 0.000000000000000e+00 1.504809379785000e+01
166 1 1 1.848750000000000e+01 7.115842067762137e-01 1.491114701451727e+01
167 1 1 1.972000000000000e+01 0.000000000000000e+00 1.512011452965299e+01
168 1 1 1.109250000000000e+01 7.115842067762137e-01 1.487408794621075e+01
169 1 1 1.972000000000000e+01 2.846336827104855e+00 1.507831721537003e+01
170 1 1 2.341750000000000e+01 1.352009992874806e+01 1.495718486297744e+01
171 1 1 2.958000000000000e+01 1.707802096262913e+01 1.493147208418856e+01
172 1 1 1.848750000000000e+01 4.981089447433495e+00 1.494913539471411e+01
173 1 1 3.697500000000000e+00 4.981089447433495e+00 1.478998858443710e+01
174 1 1 3.327750000000000e+01 1.778960516940534e+01 1.495502006800012e+01
175 1 1 3.204500000000000e+01 1.707802096262913e+01 1.495051064694342e+01
176 1 1 4.930000000000000e+00 4.269505240657282e+00 1.498350377115313e+01
177 1 1 6.162500000000000e+00 4.981089447433495e+00 1.494667393795457e+01
178 1 1 7.395000000000000e+00 4.269505240657282e+00 1.507985366541724e+01
179 1 1 2.588250000000000e+01 1.778960516940534e+01 1.494716376988664e+01
180 1 1 8.627500000000000e+00 4.981089447433495e+00 1.499320258596098e+01
181 1 1 1.602250000000000e+01 4.981089447433495e+00 1.500127272897711e+01
182 1 1 1.479000000000000e+01 4.269505240657282e+00 1.493241109430999e+01
183 1 1 2.711500000000000e+01 1.707802096262913e+01 1.513215736063149e+01
184 1 1 2.834750000000000e+01 1.778960516940534e+01 1.491995000096713e+01
185 1 1 9.859999999999999e+00 4.269505240657282e+00 1.523967414046218e+01
186 1 1 1.109250000000000e+01 4.981089447433495e+00 1.507658824600498e+01
187 1 1 1.355750000000000e+01 4.981089447433495e+00 1.498019661433922e+01
188 1 1 3.081250000000000e+01 1.778960516940534e+01 1.488921763404584e+01
189 1 1 2.465000000000000e+01 1.707802096262913e+01 1.491522695293121e+01
190 1 1 1.725500000000000e+01 4.269505240657282e+00 1.484531224085001e+01
191 1 1 1.972000000000000e+01 4.269505240657282e+00 1.512087841047699e+01
192 1 1 2.095250000000000e+01 2.134752620328641e+00 1.501366356379743e+01
193 1 1 2.218500000000000e+01 2.846336827104855e+00 1.512768073569268e+01
194 1 1 1.232500000000000e+01 1.992435778973398e+01 1.479694154125662e+01
195 1 1 1.109250000000000e+01 1.921277358295777e+01 1.508375643482666e+01
196 1 1 2.095250000000000e+01 4.981089447433495e+00 1.502213574954626e+01
197 1 1 2.465000000000000e+00 4.269505240657282e+00 1.501785776522257e+01
198 1 1 2.341750000000000e+01 2.134752620328641e+00 1.477223550033331e+01
199 1 1 1.232500000000000e+01 4.269505240657282e+00 1.509476826791352e+01
200 1 1 2.465000000000000e+01 2.846336827104855e+00 1.506451005381648e+01
201 2 1 2.958000000000000e+01 1.423168413552428e+01 1.846233090874204e+01
202 2 1 1.725500000000000e+01 1.850118937618155e+01 1.830892906667390e+01
203 2 1 3.204500000000000e+01 1.992435778973398e+01 1.840011296435520e+01
204 2 1 1.109250000000000e+01 1.636643675585292e+01 1.815423076555236e+01
205 2 1 9.859999999999999e+00 1.565485254907670e+01 1.857780537003584e+01
206 2 1 2.341750000000000e+01 1.352009992874806e+01 1.824080722484135e+01
207 2 1 2.465000000000000e+01 1.423168413552428e+01 1.836017802635158e+01
208 2 1 2.341750000000000e+01 1.778960516940534e+01 1.828410032494974e+01
209 2 1 2.711499999999999e+01 1.992435778973398e+01 1.844731239573154e+01
210 2 1 2.834750000000000e+01 2.063594199651019e+01 1.828146439901283e+01
211 2 1 2.465000000000000e+01 1.850118937618155e+01 1.836242662973500e+01
212 2 1 2.711500000000000e+01 1.423168413552428e+01 1.836150573422813e+01
213 2 1 2.588250000000000e+01 1.352009992874806e+01 1.830533607491024e+01
214 2 1 3.204499999999999e+01 1.423168413552428e+01 1.852693962525193e+01
215 2 1 3.327750000000000e+01 2.063594199651019e+01 1.845057006323066e+01
216 2 1 2.218500000000000e+01 1.850118937618155e+01 1.834530693106420e+01
217 2 1 2.095250000000000e+01 1.778960516940534e+01 1.817360355124612e+01
218 2 1 2.711500000000000e+01 1.850118937618155e+01 1.845768039438554e+01
219 2 1 1.848750000000000e+01 1.778960516940534e+01 1.822837106768257e+01
220 2 1 1.972000000000000e+01 1.850118937618155e+01 1.834146516606220e+01
221 2 1 1.602250000000000e+01 1.778960516940534e+01 1.837935563986790e+01
222 2 1 2.958000000000000e+01 1.992435778973398e+01 1.860134630351601e+01
223 2 1 3.081250000000000e+01 2.063594199651019e+01 1.829143841375619e+01
224 2 1 2.588250000000000e+01 1.778960516940534e+01 1.828834782396325e+01
225 2 1 2.834750000000000e+01 1.352009992874806e+01 1.856412094918868e+01
226 2 1 3.081250000000000e+01 1.352009992874806e+01 1.853801808786659e+01
227 2 1 1.355750000000000e+01 2.063594199651019e+01 1.848883167175910e+01
228 2 1 2.588250000000000e+01 2.063594199651019e+01 1.830177176844362e+01
229 2 1 1.109250000000000e+01 1.778960516940534e+01 1.835319724200392e+01
230 2 1 1.848750000000000e+01 2.063594199651019e+01 1.847119667517633e+01
231 2 1 2.218500000000000e+01 1.565485254907670e+01 1.860318710827055e+01
232 2 1 2.341750000000000e+01 1.636643675585292e+01 1.837094744555149e+01
233 2 1 3.327750000000000e+01 1.778960516940534e+01 1.833243244791216e+01
234 2 1 3.327750000000000e+01 1.636643675585292e+01 1.841374627283294e+01
235 2 1 3.204499999999999e+01 1.565485254907670e+01 1.831879406900189e+01
236 2 1 2.095250000000000e+01 1.636643675585292e+01 1.847406800172368e+01
237 2 1 3.450999999999999e+01 1.850118937618155e+01 1.825509330024598e+01
238 2 1 2.588250000000000e+01 1.636643675585292e+01 1.858281516013951e+01
239 2 1 1.602250000000000e+01 2.063594199651019e+01 1.843602760618910e+01
240 2 1 1.479000000000000e+01 1.992435778973398e+01 1.838252211650205e+01
241 2 1 2.711499999999999e+01 1.565485254907670e+01 1.853744396051707e+01
242 2 1 2.834750000000000e+01 1.636643675585292e+01 1.827644925946220e+01
243 2 1 3.081250000000000e+01 1.636643675585292e+01 1.839489332257254e+01
244 2 1 2.958000000000000e+01 1.565485254907670e+01 1.835082606731893e+01
245 2 1 2.465000000000000e+01 1.565485254907670e+01 1.824093445834070e+01
246 2 1 2.834750000000000e+01 1.778960516940534e+01 1.839125877129669e+01
247 2 1 1.972000000000000e+01 1.565485254907670e+01 1.850135584349750e+01
248 2 1 1.972000000000000e+01 1.992435778973398e+01 1.833453778991944e+01
249 2 1 1.232500000000000e+01 1.565485254907670e+01 1.861569706632533e+01
250 2 1 1.355750000000000e+01 1.636643675585292e+01 1.838074525366760e+01
251 2 1 2.465000000000000e+01 1.992435778973398e+01 1.848031566286595e+01
252 2 1 2.958000000000000e+01 1.850118937618155e+01 1.834558681120988e+01
253 2 1 1.232500000000000e+01 1.992435778973398e+01 1.837502909143642e+01
254 2 1 1.479000000000000e+01 1.850118937618155e+01 1.838311174584445e+01
255 2 1 1.479000000000000e+01 1.565485254907670e+01 1.832442132291042e+01
256 2 1 1.232500000000000e+01 1.850118937618155e+01 1.828810769113426e+01
257 2 1 1.602250000000000e+01 1.636643675585292e+01 1.855251516549562e+01
258 2 1 2.341750000000000e+01 2.063594199651019e+01 1.838894036475336e+01
259 2 1 2.218500000000000e+01 1.992435778973398e+01 1.846784434616029e+01
260 2 1 1.725500000000000e+01 1.565485254907670e+01 1.835189752692777e+01
261 2 1 1.848750000000000e+01 1.636643675585292e+01 1.842967763285558e+01
262 2 1 3.081250000000000e+01 1.778960516940534e+01 1.844833766662363e+01
263 2 1 3.204499999999999e+01 1.850118937618155e+01 1.847737939507963e+01
264 2 1 2.095250000000000e+01 2.063594199651019e+01 1.847095133969059e+01
265 2 1 1.355750000000000e+01 1.778960516940534e+01 1.828894868367980e+01
266 2 1 1.725500000000000e+01 1.992435778973398e+01 1.834596243435063e+01
267 2 1 2.957999999999999e+01 9.962178894866991e+00 1.832354414995078e+01
268 2 1 2.095250000000000e+01 1.352009992874806e+01 1.831118657380274e+01
269 2 1 1.972000000000000e+01 2.846336827104855e+00 1.837664127263829e+01
270 2 1 2.095250000000000e+01 3.557921033881068e+00 1.845927782292901e+01
271 2 1 2.218500000000000e+01 2.846336827104855e+00 1.847140305919736e+01
272 2 1 2.341750000000000e+01 3.557921033881068e+00 1.843247974382396e+01
273 2 1 2.465000000000000e+01 2.846336827104855e+00 1.837823139065125e+01
274 2 1 2.588250000000000e+01 3.557921033881068e+00 1.832687883090416e+01
275 2 1 3.697500000000000e+00 4.981089447433495e+00 1.847217701470688e+01
276 2 1 4.930000000000000e+00 5.692673654209710e+00 1.856242710641034e+01
277 2 1 6.162500000000000e+00 4.981089447433495e+00 1.843965491743299e+01
278 2 1 7.395000000000000e+00 5.692673654209710e+00 1.830667264718264e+01
279 2 1 8.627500000000000e+00 4.981089447433495e+00 1.838064863521239e+01
280 2 1 9.859999999999999e+00 5.692673654209710e+00 1.861740907316864e+01
281 2 1 1.109250000000000e+01 4.981089447433495e+00 1.838405249119109e+01
282 2 1 1.232500000000000e+01 5.692673654209710e+00 1.836039437384349e+01
283 2 1 1.355750000000000e+01 4.981089447433495e+00 1.831221958504840e+01
284 2 1 1.479000000000000e+01 5.692673654209710e+00 1.828617147888200e+01
285 2 1 1.602250000000000e+01 4.981089447433495e+00 1.855140653175703e+01
286 2 1 1.725500000000000e+01 5.692673654209710e+00 1.841767199745545e+01
287 2 1 1.848750000000000e+01 4.981089447433495e+00 1.832477807209270e+01
288 2 1 1.972000000000000e+01 5.692673654209710e+00 1.846923771304869e+01
289 2 1 2.095250000000000e+01 4.981089447433495e+00 1.836832598911283e+01
290 2 1 2.218500000000000e+01 5.692673654209710e+00 1.843546423544375e+01
291 2 1 2.341750000000000e+01 4.981089447433495e+00 1.855277898292336e+01
292 2 1 2.465000000000000e+01 5.692673654209710e+00 1.847587291495339e+01
293 2 1 2.588250000000000e+01 4.981089447433495e+00 1.826375194964259e+01
294 2 1 2.711499999999999e+01 5.692673654209710e+00 1.851411320915631e+01
295 2 1 4.930000000000000e+00 7.115842067762138e+00 1.840825444435020e+01
296 2 1 6.162500000000000e+00 7.827426274538350e+00 1.833047038974451e+01
297 2 1 7.395000000000000e+00 7.115842067762138e+00 1.836426082429110e+01
298 2 1 1.848750000000000e+01 3.557921033881068e+00 1.837403279549467e+01
299 2 1 1.725500000000000e+01 2.846336827104855e+00 1.835268380461592e+01
300 2 1 1.602250000000000e+01 3.557921033881068e+00 1.848952507034905e+01
301 2 1 1.479000000000000e+01 2.846336827104855e+00 1.851644726747239e+01
302 2 1 1.232500000000000e+00 7.115842067762137e-01 1.832611230156879e+01
303 2 1 2.465000000000000e+00 1.423168413552427e+00 1.852709756577955e+01
304 2 1 3.697500000000000e+00 7.115842067762137e-01 1.827857500530802e+01
305 2 1 4.929999999999999e+00 1.423168413552427e+00 1.826136806124286e+01
306 2 1 6.162500000000000e+00 7.115842067762137e-01 1.827242936292011e+01
307 2 1 7.395000000000000e+00 1.423168413552427e+00 1.844551050904462e+01
308 2 1 8.627500000000000e+00 7.115842067762137e-01 1.844984225027845e+01
309 2 1 9.859999999999999e+00 1.423168413552427e+00 1.843114129409313e+01
310 2 1 1.109250000000000e+01 7.115842067762137e-01 1.824449880776195e+01
311 2 1 1.232500000000000e+01 1.423168413552427e+00 1.856224612585160e+01
312 2 1 1.355750000000000e+01 7.115842067762137e-01 1.836481578357231e+01
313 2 1 1.479000000000000e+01 1.423168413552427e+00 1.843036892933161e+01
314 2 1 1.602250000000000e+01 7.115842067762137e-01 1.835067728786723e+01
315 2 1 1.725500000000000e+01 1.423168413552427e+00 1.847697931942738e+01
316 2 1 8.627499999999998e+00 7.827426274538350e+00 1.840542860269897e+01
317 2 1 1.848750000000000e+01 7.115842067762137e-01 1.843036272469964e+01
318 2 1 2.095250000000000e+01 7.115842067762137e-01 1.828037025055374e+01
319 2 1 2.218500000000000e+01 1.423168413552427e+00 1.847794227938386e+01
320 2 1 2.341750000000000e+01 7.115842067762137e-01 1.836220929695125e+01
321 2 1 2.465000000000000e+01 1.423168413552427e+00 1.856129777428492e+01
322 2 1 2.465000000000000e+00 2.846336827104855e+00 1.828958750195393e+01
323 2 1 3.697500000000000e+00 3.557921033881068e+00 1.848583325162553e+01
324 2 1 4.930000000000000e+00 2.846336827104855e+00 1.838401024175294e+01
325 2 1 6.162499999999999e+00 3.557921033881068e+00 1.837437624437527e+01
326 2 1 7.395000000000000e+00 2.846336827104855e+00 1.841292915268399e+01
327 2 1 8.627500000000000e+00 3.557921033881068e+00 1.848557970160289e+01
328 2 1 9.859999999999999e+00 2.846336827104855e+00 1.842924761810127e+01
329 2 1 1.109250000000000e+01 3.557921033881068e+00 1.831004365073452e+01
330 2 1 1.232500000000000e+01 2.846336827104855e+00 1.818033371289823e+01
331 2 1 1.355750000000000e+01 3.557921033881068e+00 1.844566501118075e+01
332 2 1 1.972000000000000e+01 1.423168413552427e+00 1.846190975036447e+01
333 2 1 2.218500000000000e+01 1.423168413552428e+01 1.835322517893207e+01
334 2 1 9.859999999999999e+00 7.115842067762138e+00 1.839789371642158e+01
335 2 1 1.232500000000000e+01 7.115842067762138e+00 1.847537444410727e+01
336 2 1 8.627500000000000e+00 1.209693151519563e+01 1.829199174409380e+01
337 2 1 9.859999999999999e+00 1.138534730841942e+01 1.829413303647114e+01
338 2 1 1.109250000000000e+01 1.209693151519563e+01 1.856999584032139e+01
339 2 1 1.232500000000000e+01 1.138534730841942e+01 1.851349651735582e+01
340 2 1 1.355750000000000e+01 1.209693151519563e+01 1.831123823696192e+01
341 2 1 1.479000000000000e+01 1.138534730841942e+01 1.843448433334394e+01
342 2 1 1.602250000000000e+01 1.209693151519563e+01 1.839428881565063e+01
343 2 1 1.725500000000000e+01 1.138534730841942e+01 1.849178099784848e+01
344 2 1 1.848750000000000e+01 1.209693151519563e+01 1.824975358434335e+01
345 2 1 1.972000000000000e+01 1.138534730841942e+01 1.839694145030204e+01
346 2 1 2.095250000000000e+01 1.209693151519563e+01 1.829096787226717e+01
347 2 1 2.218500000000000e+01 1.138534730841942e+01 1.840263887228008e+01
348 2 1 2.341750000000000e+01 1.209693151519563e+01 1.837666030509410e+01
349 2 1 2.465000000000000e+01 1.138534730841942e+01 1.835828025909527e+01
350 2 1 2.588250000000000e+01 1.209693151519563e+01 1.833582168089864e+01
351 2 1 2.711500000000000e+01 1.138534730841942e+01 1.836353031742933e+01
352 2 1 2.834750000000000e+01 1.209693151519563e+01 1.845852602484125e+01
353 2 1 2.958000000000000e+01 1.138534730841942e+01 1.853888136458308e+01
354 2 1 3.081250000000000e+01 1.209693151519563e+01 1.831036168742244e+01
355 2 1 8.627500000000000e+00 1.352009992874806e+01 1.835261188649090e+01
356 2 1 9.859999999999999e+00 1.423168413552428e+01 1.821705864207346e+01
357 2 1 1.109250000000000e+01 1.352009992874806e+01 1.831524712388831e+01
358 2 1 1.232500000000000e+01 1.423168413552428e+01 1.852378179475058e+01
359 2 1 1.355750000000000e+01 1.352009992874806e+01 1.852309441840510e+01
360 2 1 1.479000000000000e+01 1.423168413552428e+01 1.836621027472939e+01
361 2 1 1.602250000000000e+01 1.352009992874806e+01 1.849039311610116e+01
362 2 1 1.725500000000000e+01 1.423168413552428e+01 1.842269825087092e+01
363 2 1 1.848750000000000e+01 1.352009992874806e+01 1.825468998789840e+01
364 2 1 1.972000000000000e+01 1.423168413552428e+01 1.849561590548242e+01
365 2 1 7.395000000000000e+00 1.138534730841942e+01 1.859813014678126e+01
366 2 1 3.451000000000000e+01 1.992435778973398e+01 1.813501916227946e+01
367 2 1 2.834750000000000e+01 9.250594688090777e+00 1.847653992697568e+01
368 2 1 2.711499999999999e+01 9.962178894866991e+00 1.849053529347614e+01
369 2 1 1.355750000000000e+01 7.827426274538350e+00 1.835096749618396e+01
370 2 1 1.479000000000000e+01 7.115842067762138e+00 1.844059942495262e+01
371 2 1 1.602250000000000e+01 7.827426274538350e+00 1.844461353068087e+01
372 2 1 1.725500000000000e+01 7.115842067762138e+00 1.836290600804645e+01
373 2 1 1.848750000000000e+01 7.827426274538350e+00 1.825818280452995e+01
374 2 1 1.972000000000000e+01 7.115842067762138e+00 1.837997086460227e+01
375 2 1 2.095250000000000e+01 7.827426274538350e+00 1.826491847987811e+01
376 2 1 2.218500000000000e+01 7.115842067762138e+00 1.841142851923555e+01
377 2 1 2.341750000000000e+01 7.827426274538350e+00 1.826594520665525e+01
378 2 1 2.465000000000000e+01 7.115842067762138e+00 1.838708488224049e+01
379 2 1 2.588250000000000e+01 7.827426274538350e+00 1.830434555380351e+01
380 2 1 2.711500000000000e+01 7.115842067762138e+00 1.859652575977937e+01
381 2 1 2.834750000000000e+01 7.827426274538350e+00 1.844094595194482e+01
382 2 1 6.162499999999999e+00 9.250594688090777e+00 1.856484810097502e+01
383 2 1 1.109250000000000e+01 7.827426274538350e+00 1.847502232204046e+01
384 2 1 7.395000000000000e+00 9.962178894866991e+00 1.854741705791729e+01
385 2 1 9.859999999999999e+00 9.962178894866991e+00 1.837074522628645e+01
386 2 1 1.109250000000000e+01 9.250594688090777e+00 1.846206781979952e+01
387 2 1 1.232500000000000e+01 9.962178894866991e+00 1.823251181425658e+01
388 2 1 1.355750000000000e+01 9.250594688090777e+00 1.834993099844037e+01
389 2 1 1.479000000000000e+01 9.962178894866991e+00 1.843248036437880e+01
390 2 1 1.602250000000000e+01 9.250594688090777e+00 1.855142577781635e+01
391 2 1 1.725500000000000e+01 9.962178894866991e+00 1.847587547064991e+01
392 2 1 1.848750000000000e+01 9.250594688090777e+00 1.850249139638135e+01
393 2 1 1.972000000000000e+01 9.962178894866991e+00 1.841266132895000e+01
394 2 1 2.095250000000000e+01 9.250594688090777e+00 1.837466808881276e+01
395 2 1 2.218500000000000e+01 9.962178894866991e+00 1.834587370280250e+01
396 2 1 2.341750000000000e+01 9.250594688090777e+00 1.846590574952954e+01
397 2 1 2.465000000000000e+01 9.962178894866991e+00 1.835650105398410e+01
398 2 1 2.588250000000000e+01 9.250594688090777e+00 1.838143174570202e+01
399 2 1 8.627500000000000e+00 9.250594688090777e+00 1.843904853716322e+01
400 2 1 3.574249999999999e+01 2.063594199651019e+01 1.839864514570517e+01

562
examples/PACKAGES/USER-MISC/drip/data.CH Normal file
View File

@ -0,0 +1,562 @@
LAMMPS data file
545 atoms
2 atom types
0.0 2.465000000000000e+01 xlo xhi
0.0 2.134752620328641e+01 ylo yhi
0.0 3.000000000000000e+01 zlo zhi
1.232500000000000e+01 0.000000000000000e+00 0.000000000000000e+00 xy xz yz
Masses
1 12.011
2 1.0
Atoms # molecular
1 1 1 0.000000000000000e+00 0.000000000000000e+00 1.498097531971289e+01
2 1 1 9.859999999999999e+00 1.707802096262913e+01 1.489139792549795e+01
3 1 1 2.588250000000000e+01 6.404257860985923e+00 1.495586615731768e+01
4 1 1 2.711500000000000e+01 7.115842067762138e+00 1.501795235919980e+01
5 1 1 4.930000000000000e+00 8.539010481314564e+00 1.492827527515956e+01
6 1 1 6.162499999999999e+00 9.250594688090777e+00 1.500678649580791e+01
7 1 1 3.204499999999999e+01 1.565485254907670e+01 1.511662064028576e+01
8 1 1 3.081250000000000e+01 1.494326834230049e+01 1.505500683988625e+01
9 1 1 7.395000000000000e+00 8.539010481314564e+00 1.504923694256975e+01
10 1 1 8.627500000000000e+00 9.250594688090777e+00 1.503332570633445e+01
11 1 1 9.859999999999999e+00 8.539010481314564e+00 1.508137430939768e+01
12 1 1 1.109250000000000e+01 9.250594688090777e+00 1.510475862694483e+01
13 1 1 1.109250000000000e+01 1.778960516940534e+01 1.494613902888088e+01
14 1 1 2.958000000000000e+01 1.565485254907670e+01 1.516279958068751e+01
15 1 1 1.232500000000000e+01 8.539010481314564e+00 1.511276583208523e+01
16 1 1 1.355750000000000e+01 9.250594688090777e+00 1.495632206546155e+01
17 1 1 1.479000000000000e+01 8.539010481314564e+00 1.498291715828213e+01
18 1 1 1.602250000000000e+01 9.250594688090777e+00 1.509801558902469e+01
19 1 1 2.711499999999999e+01 1.565485254907670e+01 1.500089766276763e+01
20 1 1 2.588250000000000e+01 1.494326834230049e+01 1.505114888970355e+01
21 1 1 1.725500000000000e+01 8.539010481314564e+00 1.504495103103041e+01
22 1 1 1.848750000000000e+01 9.250594688090777e+00 1.513527732850389e+01
23 1 1 1.972000000000000e+01 8.539010481314564e+00 1.502400693288890e+01
24 1 1 2.095250000000000e+01 9.250594688090777e+00 1.490419939433632e+01
25 1 1 2.465000000000000e+01 1.565485254907670e+01 1.492998117758711e+01
26 1 1 2.834750000000000e+01 1.494326834230049e+01 1.496091474579883e+01
27 1 1 2.465000000000000e+01 7.115842067762138e+00 1.497394355694102e+01
28 1 1 2.341750000000000e+01 6.404257860985923e+00 1.500235588455933e+01
29 1 1 2.218500000000000e+01 7.115842067762138e+00 1.503766448268803e+01
30 1 1 2.465000000000000e+01 4.269505240657282e+00 1.488340764495658e+01
31 1 1 2.588250000000000e+01 4.981089447433495e+00 1.490587231994899e+01
32 1 1 3.697500000000000e+00 6.404257860985923e+00 1.500462204163887e+01
33 1 1 4.930000000000000e+00 7.115842067762138e+00 1.507823175629797e+01
34 1 1 2.095250000000000e+01 1.778960516940534e+01 1.485635836857104e+01
35 1 1 1.972000000000000e+01 1.707802096262913e+01 1.508733405608850e+01
36 1 1 6.162500000000000e+00 6.404257860985923e+00 1.495657175139946e+01
37 1 1 7.395000000000000e+00 7.115842067762138e+00 1.505630699893542e+01
38 1 1 8.627500000000000e+00 6.404257860985923e+00 1.493710859708546e+01
39 1 1 9.859999999999999e+00 7.115842067762138e+00 1.498031036104573e+01
40 1 1 1.848750000000000e+01 1.778960516940534e+01 1.492663969598082e+01
41 1 1 1.725500000000000e+01 1.707802096262913e+01 1.487928391741343e+01
42 1 1 2.218500000000000e+01 1.280851572197185e+01 1.493339893560164e+01
43 1 1 1.232500000000000e+01 7.115842067762138e+00 1.507943978677017e+01
44 1 1 1.355750000000000e+01 6.404257860985923e+00 1.484914917113341e+01
45 1 1 1.479000000000000e+01 7.115842067762138e+00 1.516663648122805e+01
46 1 1 1.602250000000000e+01 1.778960516940534e+01 1.494170266401908e+01
47 1 1 1.479000000000000e+01 1.707802096262913e+01 1.489834582180523e+01
48 1 1 1.602250000000000e+01 6.404257860985923e+00 1.502658138746657e+01
49 1 1 1.725500000000000e+01 7.115842067762138e+00 1.498697322036154e+01
50 1 1 1.848750000000000e+01 6.404257860985923e+00 1.504573856434245e+01
51 1 1 1.972000000000000e+01 7.115842067762138e+00 1.498510668772038e+01
52 1 1 1.355750000000000e+01 1.778960516940534e+01 1.503160986637731e+01
53 1 1 1.232500000000000e+01 1.707802096262913e+01 1.482446479934924e+01
54 1 1 2.095250000000000e+01 6.404257860985923e+00 1.510811524523195e+01
55 1 1 2.341750000000000e+01 1.494326834230049e+01 1.505440697642049e+01
56 1 1 2.218500000000000e+01 1.707802096262913e+01 1.489480063588714e+01
57 1 1 2.218500000000000e+01 8.539010481314564e+00 1.495045959051609e+01
58 1 1 2.465000000000000e+01 8.539010481314564e+00 1.512601015985335e+01
59 1 1 2.588250000000000e+01 1.067376310164321e+01 1.495691790117351e+01
60 1 1 2.711500000000000e+01 1.138534730841942e+01 1.496195578420333e+01
61 1 1 9.859999999999999e+00 1.565485254907670e+01 1.488138963237187e+01
62 1 1 8.627500000000000e+00 1.494326834230049e+01 1.498700505084123e+01
63 1 1 2.834750000000000e+01 1.067376310164321e+01 1.504459111637339e+01
64 1 1 2.958000000000000e+01 1.138534730841942e+01 1.495098625433358e+01
65 1 1 7.395000000000000e+00 1.280851572197185e+01 1.505608046573023e+01
66 1 1 8.627500000000000e+00 1.352009992874806e+01 1.484199719552881e+01
67 1 1 3.081250000000000e+01 1.352009992874806e+01 1.483451056838223e+01
68 1 1 2.958000000000000e+01 1.280851572197185e+01 1.502332948089694e+01
69 1 1 9.859999999999999e+00 1.280851572197185e+01 1.506286085730730e+01
70 1 1 2.465000000000000e+01 1.138534730841942e+01 1.506305034228861e+01
71 1 1 1.109250000000000e+01 1.352009992874806e+01 1.491918072685150e+01
72 1 1 1.355750000000000e+01 1.352009992874806e+01 1.494644661191470e+01
73 1 1 2.834750000000000e+01 1.352009992874806e+01 1.496099714517733e+01
74 1 1 2.711500000000000e+01 1.280851572197185e+01 1.498298656405413e+01
75 1 1 1.479000000000000e+01 1.280851572197185e+01 1.511808602386498e+01
76 1 1 1.602250000000000e+01 1.352009992874806e+01 1.509196186449678e+01
77 1 1 1.725500000000000e+01 1.280851572197185e+01 1.494017769280163e+01
78 1 1 1.848750000000000e+01 1.352009992874806e+01 1.486540173862453e+01
79 1 1 2.588250000000000e+01 1.352009992874806e+01 1.502414429870090e+01
80 1 1 2.465000000000000e+01 1.280851572197185e+01 1.491189258035136e+01
81 1 1 1.972000000000000e+01 1.280851572197185e+01 1.503451993485524e+01
82 1 1 2.095250000000000e+01 1.352009992874806e+01 1.503423133885440e+01
83 1 1 1.232500000000000e+01 1.280851572197185e+01 1.492432047742539e+01
84 1 1 2.341750000000000e+01 1.067376310164321e+01 1.500488865182437e+01
85 1 1 1.109250000000000e+01 1.494326834230049e+01 1.509530225402135e+01
86 1 1 1.232500000000000e+01 1.565485254907670e+01 1.500246060086581e+01
87 1 1 2.588250000000000e+01 9.250594688090777e+00 1.498734533172262e+01
88 1 1 2.218500000000000e+01 1.565485254907670e+01 1.504729297899704e+01
89 1 1 2.095250000000000e+01 1.494326834230049e+01 1.486622917148261e+01
90 1 1 2.711500000000000e+01 8.539010481314564e+00 1.494373650471835e+01
91 1 1 2.834750000000000e+01 9.250594688090777e+00 1.488792788684821e+01
92 1 1 6.162500000000000e+00 1.067376310164321e+01 1.486731884367082e+01
93 1 1 7.395000000000000e+00 1.138534730841942e+01 1.509646856144050e+01
94 1 1 1.972000000000000e+01 1.565485254907670e+01 1.488798024124609e+01
95 1 1 1.848750000000000e+01 1.494326834230049e+01 1.489558509878004e+01
96 1 1 8.627500000000000e+00 1.067376310164321e+01 1.497336164791434e+01
97 1 1 9.859999999999999e+00 1.138534730841942e+01 1.496081048392299e+01
98 1 1 1.109250000000000e+01 1.067376310164321e+01 1.494580009249847e+01
99 1 1 1.232500000000000e+01 1.138534730841942e+01 1.510396759497348e+01
100 1 1 1.725500000000000e+01 1.565485254907670e+01 1.499338417222946e+01
101 1 1 1.602250000000000e+01 1.494326834230049e+01 1.511840116374763e+01
102 1 1 1.355750000000000e+01 1.067376310164321e+01 1.503281161003896e+01
103 1 1 1.479000000000000e+01 1.138534730841942e+01 1.499843298302028e+01
104 1 1 1.602250000000000e+01 1.067376310164321e+01 1.491311607132768e+01
105 1 1 1.725500000000000e+01 1.138534730841942e+01 1.504030511972019e+01
106 1 1 1.479000000000000e+01 1.565485254907670e+01 1.486944422096690e+01
107 1 1 1.355750000000000e+01 1.494326834230049e+01 1.476511580670247e+01
108 1 1 1.848750000000000e+01 1.067376310164321e+01 1.483733215135541e+01
109 1 1 1.972000000000000e+01 1.138534730841942e+01 1.483307878319485e+01
110 1 1 2.095250000000000e+01 1.067376310164321e+01 1.472377202887134e+01
111 1 1 2.218500000000000e+01 1.138534730841942e+01 1.494032335018560e+01
112 1 1 2.341750000000000e+01 9.250594688090777e+00 1.511930030385710e+01
113 1 1 2.341750000000000e+01 1.778960516940534e+01 1.506163255648677e+01
114 1 1 1.109250000000000e+01 6.404257860985923e+00 1.507183137955260e+01
115 1 1 2.218500000000000e+01 4.269505240657282e+00 1.492921198534790e+01
116 1 1 2.341750000000000e+01 7.115842067762137e-01 1.506491820629175e+01
117 1 1 1.232500000000000e+00 2.134752620328641e+00 1.507012124249483e+01
118 1 1 2.465000000000000e+00 2.846336827104855e+00 1.503655403336380e+01
119 1 1 2.218500000000000e+01 1.992435778973398e+01 1.505948767536701e+01
120 1 1 2.095250000000000e+01 1.921277358295777e+01 1.514330257618634e+01
121 1 1 3.697500000000000e+00 2.134752620328641e+00 1.502497496406354e+01
122 1 1 4.930000000000000e+00 2.846336827104855e+00 1.507374298221752e+01
123 1 1 6.162500000000000e+00 2.134752620328641e+00 1.493733326297393e+01
124 1 1 7.395000000000000e+00 2.846336827104855e+00 1.487495201368372e+01
125 1 1 1.972000000000000e+01 1.992435778973398e+01 1.505808760634221e+01
126 1 1 1.848750000000000e+01 1.921277358295777e+01 1.493872889432326e+01
127 1 1 2.218500000000000e+01 0.000000000000000e+00 1.501312853963581e+01
128 1 1 8.627500000000000e+00 2.134752620328641e+00 1.505205628279858e+01
129 1 1 2.341750000000000e+01 4.981089447433495e+00 1.507571160792217e+01
130 1 1 1.109250000000000e+01 2.134752620328641e+00 1.489358054803088e+01
131 1 1 1.232500000000000e+01 2.846336827104855e+00 1.499912561242418e+01
132 1 1 1.725500000000000e+01 1.992435778973398e+01 1.497577189332382e+01
133 1 1 1.602250000000000e+01 1.921277358295777e+01 1.499040615876794e+01
134 1 1 1.355750000000000e+01 2.134752620328641e+00 1.516072772863512e+01
135 1 1 1.479000000000000e+01 2.846336827104855e+00 1.507211585538748e+01
136 1 1 1.602250000000000e+01 2.134752620328641e+00 1.504045728176403e+01
137 1 1 1.725500000000000e+01 2.846336827104855e+00 1.504684394670705e+01
138 1 1 1.479000000000000e+01 1.992435778973398e+01 1.510384904069957e+01
139 1 1 1.355750000000000e+01 1.921277358295777e+01 1.511446984282775e+01
140 1 1 9.859999999999999e+00 2.846336827104855e+00 1.502182693962230e+01
141 1 1 1.848750000000000e+01 2.134752620328641e+00 1.492115016417242e+01
142 1 1 2.341750000000000e+01 1.921277358295777e+01 1.511940999724034e+01
143 1 1 2.095250000000000e+01 7.115842067762137e-01 1.499411067303495e+01
144 1 1 1.232500000000000e+00 7.115842067762137e-01 1.506494802778743e+01
145 1 1 3.451000000000000e+01 1.992435778973398e+01 1.504957420337895e+01
146 1 1 3.327750000000000e+01 1.921277358295777e+01 1.511072511003059e+01
147 1 1 2.465000000000000e+00 0.000000000000000e+00 1.500837434607164e+01
148 1 1 3.697500000000000e+00 7.115842067762137e-01 1.499541651074234e+01
149 1 1 4.930000000000000e+00 0.000000000000000e+00 1.509518604163723e+01
150 1 1 6.162500000000000e+00 7.115842067762137e-01 1.497074687620619e+01
151 1 1 3.204500000000000e+01 1.992435778973398e+01 1.500792890976805e+01
152 1 1 3.081250000000000e+01 1.921277358295777e+01 1.496690270418216e+01
153 1 1 7.395000000000000e+00 0.000000000000000e+00 1.524069684472765e+01
154 1 1 8.627500000000000e+00 7.115842067762137e-01 1.491839348334605e+01
155 1 1 2.465000000000000e+01 1.992435778973398e+01 1.498895095057103e+01
156 1 1 9.859999999999999e+00 0.000000000000000e+00 1.499465288102860e+01
157 1 1 2.958000000000000e+01 1.992435778973398e+01 1.495366550654662e+01
158 1 1 2.834750000000000e+01 1.921277358295777e+01 1.498688543050304e+01
159 1 1 1.232500000000000e+01 0.000000000000000e+00 1.502461005163719e+01
160 1 1 1.355750000000000e+01 7.115842067762137e-01 1.488675470180450e+01
161 1 1 1.479000000000000e+01 0.000000000000000e+00 1.499317346174183e+01
162 1 1 1.602250000000000e+01 7.115842067762137e-01 1.499167690758548e+01
163 1 1 2.711499999999999e+01 1.992435778973398e+01 1.501975964337061e+01
164 1 1 2.588250000000000e+01 1.921277358295777e+01 1.486203378273598e+01
165 1 1 1.725500000000000e+01 0.000000000000000e+00 1.504809379785000e+01
166 1 1 1.848750000000000e+01 7.115842067762137e-01 1.491114701451727e+01
167 1 1 1.972000000000000e+01 0.000000000000000e+00 1.512011452965299e+01
168 1 1 1.109250000000000e+01 7.115842067762137e-01 1.487408794621075e+01
169 1 1 1.972000000000000e+01 2.846336827104855e+00 1.507831721537003e+01
170 1 1 2.341750000000000e+01 1.352009992874806e+01 1.495718486297744e+01
171 1 1 2.958000000000000e+01 1.707802096262913e+01 1.493147208418856e+01
172 1 1 1.848750000000000e+01 4.981089447433495e+00 1.494913539471411e+01
173 1 1 3.697500000000000e+00 4.981089447433495e+00 1.478998858443710e+01
174 1 1 3.327750000000000e+01 1.778960516940534e+01 1.495502006800012e+01
175 1 1 3.204500000000000e+01 1.707802096262913e+01 1.495051064694342e+01
176 1 1 4.930000000000000e+00 4.269505240657282e+00 1.498350377115313e+01
177 1 1 6.162500000000000e+00 4.981089447433495e+00 1.494667393795457e+01
178 1 1 7.395000000000000e+00 4.269505240657282e+00 1.507985366541724e+01
179 1 1 2.588250000000000e+01 1.778960516940534e+01 1.494716376988664e+01
180 1 1 8.627500000000000e+00 4.981089447433495e+00 1.499320258596098e+01
181 1 1 1.602250000000000e+01 4.981089447433495e+00 1.500127272897711e+01
182 1 1 1.479000000000000e+01 4.269505240657282e+00 1.493241109430999e+01
183 1 1 2.711500000000000e+01 1.707802096262913e+01 1.513215736063149e+01
184 1 1 2.834750000000000e+01 1.778960516940534e+01 1.491995000096713e+01
185 1 1 9.859999999999999e+00 4.269505240657282e+00 1.523967414046218e+01
186 1 1 1.109250000000000e+01 4.981089447433495e+00 1.507658824600498e+01
187 1 1 1.355750000000000e+01 4.981089447433495e+00 1.498019661433922e+01
188 1 1 3.081250000000000e+01 1.778960516940534e+01 1.488921763404584e+01
189 1 1 2.465000000000000e+01 1.707802096262913e+01 1.491522695293121e+01
190 1 1 1.725500000000000e+01 4.269505240657282e+00 1.484531224085001e+01
191 1 1 1.972000000000000e+01 4.269505240657282e+00 1.512087841047699e+01
192 1 1 2.095250000000000e+01 2.134752620328641e+00 1.501366356379743e+01
193 1 1 2.218500000000000e+01 2.846336827104855e+00 1.512768073569268e+01
194 1 1 1.232500000000000e+01 1.992435778973398e+01 1.479694154125662e+01
195 1 1 1.109250000000000e+01 1.921277358295777e+01 1.508375643482666e+01
196 1 1 2.095250000000000e+01 4.981089447433495e+00 1.502213574954626e+01
197 1 1 2.465000000000000e+00 4.269505240657282e+00 1.501785776522257e+01
198 1 1 2.341750000000000e+01 2.134752620328641e+00 1.477223550033331e+01
199 1 1 1.232500000000000e+01 4.269505240657282e+00 1.509476826791352e+01
200 1 1 2.465000000000000e+01 2.846336827104855e+00 1.506451005381648e+01
201 2 1 2.958000000000000e+01 1.423168413552428e+01 1.846233090874204e+01
202 2 1 1.725500000000000e+01 1.850118937618155e+01 1.830892906667390e+01
203 2 1 3.204500000000000e+01 1.992435778973398e+01 1.840011296435520e+01
204 2 1 1.109250000000000e+01 1.636643675585292e+01 1.815423076555236e+01
205 2 1 9.859999999999999e+00 1.565485254907670e+01 1.857780537003584e+01
206 2 1 2.341750000000000e+01 1.352009992874806e+01 1.824080722484135e+01
207 2 1 2.465000000000000e+01 1.423168413552428e+01 1.836017802635158e+01
208 2 1 2.341750000000000e+01 1.778960516940534e+01 1.828410032494974e+01
209 2 1 2.711499999999999e+01 1.992435778973398e+01 1.844731239573154e+01
210 2 1 2.834750000000000e+01 2.063594199651019e+01 1.828146439901283e+01
211 2 1 2.465000000000000e+01 1.850118937618155e+01 1.836242662973500e+01
212 2 1 2.711500000000000e+01 1.423168413552428e+01 1.836150573422813e+01
213 2 1 2.588250000000000e+01 1.352009992874806e+01 1.830533607491024e+01
214 2 1 3.204499999999999e+01 1.423168413552428e+01 1.852693962525193e+01
215 2 1 3.327750000000000e+01 2.063594199651019e+01 1.845057006323066e+01
216 2 1 2.218500000000000e+01 1.850118937618155e+01 1.834530693106420e+01
217 2 1 2.095250000000000e+01 1.778960516940534e+01 1.817360355124612e+01
218 2 1 2.711500000000000e+01 1.850118937618155e+01 1.845768039438554e+01
219 2 1 1.848750000000000e+01 1.778960516940534e+01 1.822837106768257e+01
220 2 1 1.972000000000000e+01 1.850118937618155e+01 1.834146516606220e+01
221 2 1 1.602250000000000e+01 1.778960516940534e+01 1.837935563986790e+01
222 2 1 2.958000000000000e+01 1.992435778973398e+01 1.860134630351601e+01
223 2 1 3.081250000000000e+01 2.063594199651019e+01 1.829143841375619e+01
224 2 1 2.588250000000000e+01 1.778960516940534e+01 1.828834782396325e+01
225 2 1 2.834750000000000e+01 1.352009992874806e+01 1.856412094918868e+01
226 2 1 3.081250000000000e+01 1.352009992874806e+01 1.853801808786659e+01
227 2 1 1.355750000000000e+01 2.063594199651019e+01 1.848883167175910e+01
228 2 1 2.588250000000000e+01 2.063594199651019e+01 1.830177176844362e+01
229 2 1 1.109250000000000e+01 1.778960516940534e+01 1.835319724200392e+01
230 2 1 1.848750000000000e+01 2.063594199651019e+01 1.847119667517633e+01
231 2 1 2.218500000000000e+01 1.565485254907670e+01 1.860318710827055e+01
232 2 1 2.341750000000000e+01 1.636643675585292e+01 1.837094744555149e+01
233 2 1 3.327750000000000e+01 1.778960516940534e+01 1.833243244791216e+01
234 2 1 3.327750000000000e+01 1.636643675585292e+01 1.841374627283294e+01
235 2 1 3.204499999999999e+01 1.565485254907670e+01 1.831879406900189e+01
236 2 1 2.095250000000000e+01 1.636643675585292e+01 1.847406800172368e+01
237 2 1 3.450999999999999e+01 1.850118937618155e+01 1.825509330024598e+01
238 2 1 2.588250000000000e+01 1.636643675585292e+01 1.858281516013951e+01
239 2 1 1.602250000000000e+01 2.063594199651019e+01 1.843602760618910e+01
240 2 1 1.479000000000000e+01 1.992435778973398e+01 1.838252211650205e+01
241 2 1 2.711499999999999e+01 1.565485254907670e+01 1.853744396051707e+01
242 2 1 2.834750000000000e+01 1.636643675585292e+01 1.827644925946220e+01
243 2 1 3.081250000000000e+01 1.636643675585292e+01 1.839489332257254e+01
244 2 1 2.958000000000000e+01 1.565485254907670e+01 1.835082606731893e+01
245 2 1 2.465000000000000e+01 1.565485254907670e+01 1.824093445834070e+01
246 2 1 2.834750000000000e+01 1.778960516940534e+01 1.839125877129669e+01
247 2 1 1.972000000000000e+01 1.565485254907670e+01 1.850135584349750e+01
248 2 1 1.972000000000000e+01 1.992435778973398e+01 1.833453778991944e+01
249 2 1 1.232500000000000e+01 1.565485254907670e+01 1.861569706632533e+01
250 2 1 1.355750000000000e+01 1.636643675585292e+01 1.838074525366760e+01
251 2 1 2.465000000000000e+01 1.992435778973398e+01 1.848031566286595e+01
252 2 1 2.958000000000000e+01 1.850118937618155e+01 1.834558681120988e+01
253 2 1 1.232500000000000e+01 1.992435778973398e+01 1.837502909143642e+01
254 2 1 1.479000000000000e+01 1.850118937618155e+01 1.838311174584445e+01
255 2 1 1.479000000000000e+01 1.565485254907670e+01 1.832442132291042e+01
256 2 1 1.232500000000000e+01 1.850118937618155e+01 1.828810769113426e+01
257 2 1 1.602250000000000e+01 1.636643675585292e+01 1.855251516549562e+01
258 2 1 2.341750000000000e+01 2.063594199651019e+01 1.838894036475336e+01
259 2 1 2.218500000000000e+01 1.992435778973398e+01 1.846784434616029e+01
260 2 1 1.725500000000000e+01 1.565485254907670e+01 1.835189752692777e+01
261 2 1 1.848750000000000e+01 1.636643675585292e+01 1.842967763285558e+01
262 2 1 3.081250000000000e+01 1.778960516940534e+01 1.844833766662363e+01
263 2 1 3.204499999999999e+01 1.850118937618155e+01 1.847737939507963e+01
264 2 1 2.095250000000000e+01 2.063594199651019e+01 1.847095133969059e+01
265 2 1 1.355750000000000e+01 1.778960516940534e+01 1.828894868367980e+01
266 2 1 1.725500000000000e+01 1.992435778973398e+01 1.834596243435063e+01
267 2 1 2.957999999999999e+01 9.962178894866991e+00 1.832354414995078e+01
268 2 1 2.095250000000000e+01 1.352009992874806e+01 1.831118657380274e+01
269 2 1 1.972000000000000e+01 2.846336827104855e+00 1.837664127263829e+01
270 2 1 2.095250000000000e+01 3.557921033881068e+00 1.845927782292901e+01
271 2 1 2.218500000000000e+01 2.846336827104855e+00 1.847140305919736e+01
272 2 1 2.341750000000000e+01 3.557921033881068e+00 1.843247974382396e+01
273 2 1 2.465000000000000e+01 2.846336827104855e+00 1.837823139065125e+01
274 2 1 2.588250000000000e+01 3.557921033881068e+00 1.832687883090416e+01
275 2 1 3.697500000000000e+00 4.981089447433495e+00 1.847217701470688e+01
276 2 1 4.930000000000000e+00 5.692673654209710e+00 1.856242710641034e+01
277 2 1 6.162500000000000e+00 4.981089447433495e+00 1.843965491743299e+01
278 2 1 7.395000000000000e+00 5.692673654209710e+00 1.830667264718264e+01
279 2 1 8.627500000000000e+00 4.981089447433495e+00 1.838064863521239e+01
280 2 1 9.859999999999999e+00 5.692673654209710e+00 1.861740907316864e+01
281 2 1 1.109250000000000e+01 4.981089447433495e+00 1.838405249119109e+01
282 2 1 1.232500000000000e+01 5.692673654209710e+00 1.836039437384349e+01
283 2 1 1.355750000000000e+01 4.981089447433495e+00 1.831221958504840e+01
284 2 1 1.479000000000000e+01 5.692673654209710e+00 1.828617147888200e+01
285 2 1 1.602250000000000e+01 4.981089447433495e+00 1.855140653175703e+01
286 2 1 1.725500000000000e+01 5.692673654209710e+00 1.841767199745545e+01
287 2 1 1.848750000000000e+01 4.981089447433495e+00 1.832477807209270e+01
288 2 1 1.972000000000000e+01 5.692673654209710e+00 1.846923771304869e+01
289 2 1 2.095250000000000e+01 4.981089447433495e+00 1.836832598911283e+01
290 2 1 2.218500000000000e+01 5.692673654209710e+00 1.843546423544375e+01
291 2 1 2.341750000000000e+01 4.981089447433495e+00 1.855277898292336e+01
292 2 1 2.465000000000000e+01 5.692673654209710e+00 1.847587291495339e+01
293 2 1 2.588250000000000e+01 4.981089447433495e+00 1.826375194964259e+01
294 2 1 2.711499999999999e+01 5.692673654209710e+00 1.851411320915631e+01
295 2 1 4.930000000000000e+00 7.115842067762138e+00 1.840825444435020e+01
296 2 1 6.162500000000000e+00 7.827426274538350e+00 1.833047038974451e+01
297 2 1 7.395000000000000e+00 7.115842067762138e+00 1.836426082429110e+01
298 2 1 1.848750000000000e+01 3.557921033881068e+00 1.837403279549467e+01
299 2 1 1.725500000000000e+01 2.846336827104855e+00 1.835268380461592e+01
300 2 1 1.602250000000000e+01 3.557921033881068e+00 1.848952507034905e+01
301 2 1 1.479000000000000e+01 2.846336827104855e+00 1.851644726747239e+01
302 2 1 1.232500000000000e+00 7.115842067762137e-01 1.832611230156879e+01
303 2 1 2.465000000000000e+00 1.423168413552427e+00 1.852709756577955e+01
304 2 1 3.697500000000000e+00 7.115842067762137e-01 1.827857500530802e+01
305 2 1 4.929999999999999e+00 1.423168413552427e+00 1.826136806124286e+01
306 2 1 6.162500000000000e+00 7.115842067762137e-01 1.827242936292011e+01
307 2 1 7.395000000000000e+00 1.423168413552427e+00 1.844551050904462e+01
308 2 1 8.627500000000000e+00 7.115842067762137e-01 1.844984225027845e+01
309 2 1 9.859999999999999e+00 1.423168413552427e+00 1.843114129409313e+01
310 2 1 1.109250000000000e+01 7.115842067762137e-01 1.824449880776195e+01
311 2 1 1.232500000000000e+01 1.423168413552427e+00 1.856224612585160e+01
312 2 1 1.355750000000000e+01 7.115842067762137e-01 1.836481578357231e+01
313 2 1 1.479000000000000e+01 1.423168413552427e+00 1.843036892933161e+01
314 2 1 1.602250000000000e+01 7.115842067762137e-01 1.835067728786723e+01
315 2 1 1.725500000000000e+01 1.423168413552427e+00 1.847697931942738e+01
316 2 1 8.627499999999998e+00 7.827426274538350e+00 1.840542860269897e+01
317 2 1 1.848750000000000e+01 7.115842067762137e-01 1.843036272469964e+01
318 2 1 2.095250000000000e+01 7.115842067762137e-01 1.828037025055374e+01
319 2 1 2.218500000000000e+01 1.423168413552427e+00 1.847794227938386e+01
320 2 1 2.341750000000000e+01 7.115842067762137e-01 1.836220929695125e+01
321 2 1 2.465000000000000e+01 1.423168413552427e+00 1.856129777428492e+01
322 2 1 2.465000000000000e+00 2.846336827104855e+00 1.828958750195393e+01
323 2 1 3.697500000000000e+00 3.557921033881068e+00 1.848583325162553e+01
324 2 1 4.930000000000000e+00 2.846336827104855e+00 1.838401024175294e+01
325 2 1 6.162499999999999e+00 3.557921033881068e+00 1.837437624437527e+01
326 2 1 7.395000000000000e+00 2.846336827104855e+00 1.841292915268399e+01
327 2 1 8.627500000000000e+00 3.557921033881068e+00 1.848557970160289e+01
328 2 1 9.859999999999999e+00 2.846336827104855e+00 1.842924761810127e+01
329 2 1 1.109250000000000e+01 3.557921033881068e+00 1.831004365073452e+01
330 2 1 1.232500000000000e+01 2.846336827104855e+00 1.818033371289823e+01
331 2 1 1.355750000000000e+01 3.557921033881068e+00 1.844566501118075e+01
332 2 1 1.972000000000000e+01 1.423168413552427e+00 1.846190975036447e+01
333 2 1 2.218500000000000e+01 1.423168413552428e+01 1.835322517893207e+01
334 2 1 9.859999999999999e+00 7.115842067762138e+00 1.839789371642158e+01
335 2 1 1.232500000000000e+01 7.115842067762138e+00 1.847537444410727e+01
336 2 1 8.627500000000000e+00 1.209693151519563e+01 1.829199174409380e+01
337 2 1 9.859999999999999e+00 1.138534730841942e+01 1.829413303647114e+01
338 2 1 1.109250000000000e+01 1.209693151519563e+01 1.856999584032139e+01
339 2 1 1.232500000000000e+01 1.138534730841942e+01 1.851349651735582e+01
340 2 1 1.355750000000000e+01 1.209693151519563e+01 1.831123823696192e+01
341 2 1 1.479000000000000e+01 1.138534730841942e+01 1.843448433334394e+01
342 2 1 1.602250000000000e+01 1.209693151519563e+01 1.839428881565063e+01
343 2 1 1.725500000000000e+01 1.138534730841942e+01 1.849178099784848e+01
344 2 1 1.848750000000000e+01 1.209693151519563e+01 1.824975358434335e+01
345 2 1 1.972000000000000e+01 1.138534730841942e+01 1.839694145030204e+01
346 2 1 2.095250000000000e+01 1.209693151519563e+01 1.829096787226717e+01
347 2 1 2.218500000000000e+01 1.138534730841942e+01 1.840263887228008e+01
348 2 1 2.341750000000000e+01 1.209693151519563e+01 1.837666030509410e+01
349 2 1 2.465000000000000e+01 1.138534730841942e+01 1.835828025909527e+01
350 2 1 2.588250000000000e+01 1.209693151519563e+01 1.833582168089864e+01
351 2 1 2.711500000000000e+01 1.138534730841942e+01 1.836353031742933e+01
352 2 1 2.834750000000000e+01 1.209693151519563e+01 1.845852602484125e+01
353 2 1 2.958000000000000e+01 1.138534730841942e+01 1.853888136458308e+01
354 2 1 3.081250000000000e+01 1.209693151519563e+01 1.831036168742244e+01
355 2 1 8.627500000000000e+00 1.352009992874806e+01 1.835261188649090e+01
356 2 1 9.859999999999999e+00 1.423168413552428e+01 1.821705864207346e+01
357 2 1 1.109250000000000e+01 1.352009992874806e+01 1.831524712388831e+01
358 2 1 1.232500000000000e+01 1.423168413552428e+01 1.852378179475058e+01
359 2 1 1.355750000000000e+01 1.352009992874806e+01 1.852309441840510e+01
360 2 1 1.479000000000000e+01 1.423168413552428e+01 1.836621027472939e+01
361 2 1 1.602250000000000e+01 1.352009992874806e+01 1.849039311610116e+01
362 2 1 1.725500000000000e+01 1.423168413552428e+01 1.842269825087092e+01
363 2 1 1.848750000000000e+01 1.352009992874806e+01 1.825468998789840e+01
364 2 1 1.972000000000000e+01 1.423168413552428e+01 1.849561590548242e+01
365 2 1 7.395000000000000e+00 1.138534730841942e+01 1.859813014678126e+01
366 2 1 3.451000000000000e+01 1.992435778973398e+01 1.813501916227946e+01
367 2 1 2.834750000000000e+01 9.250594688090777e+00 1.847653992697568e+01
368 2 1 2.711499999999999e+01 9.962178894866991e+00 1.849053529347614e+01
369 2 1 1.355750000000000e+01 7.827426274538350e+00 1.835096749618396e+01
370 2 1 1.479000000000000e+01 7.115842067762138e+00 1.844059942495262e+01
371 2 1 1.602250000000000e+01 7.827426274538350e+00 1.844461353068087e+01
372 2 1 1.725500000000000e+01 7.115842067762138e+00 1.836290600804645e+01
373 2 1 1.848750000000000e+01 7.827426274538350e+00 1.825818280452995e+01
374 2 1 1.972000000000000e+01 7.115842067762138e+00 1.837997086460227e+01
375 2 1 2.095250000000000e+01 7.827426274538350e+00 1.826491847987811e+01
376 2 1 2.218500000000000e+01 7.115842067762138e+00 1.841142851923555e+01
377 2 1 2.341750000000000e+01 7.827426274538350e+00 1.826594520665525e+01
378 2 1 2.465000000000000e+01 7.115842067762138e+00 1.838708488224049e+01
379 2 1 2.588250000000000e+01 7.827426274538350e+00 1.830434555380351e+01
380 2 1 2.711500000000000e+01 7.115842067762138e+00 1.859652575977937e+01
381 2 1 2.834750000000000e+01 7.827426274538350e+00 1.844094595194482e+01
382 2 1 6.162499999999999e+00 9.250594688090777e+00 1.856484810097502e+01
383 2 1 1.109250000000000e+01 7.827426274538350e+00 1.847502232204046e+01
384 2 1 7.395000000000000e+00 9.962178894866991e+00 1.854741705791729e+01
385 2 1 9.859999999999999e+00 9.962178894866991e+00 1.837074522628645e+01
386 2 1 1.109250000000000e+01 9.250594688090777e+00 1.846206781979952e+01
387 2 1 1.232500000000000e+01 9.962178894866991e+00 1.823251181425658e+01
388 2 1 1.355750000000000e+01 9.250594688090777e+00 1.834993099844037e+01
389 2 1 1.479000000000000e+01 9.962178894866991e+00 1.843248036437880e+01
390 2 1 1.602250000000000e+01 9.250594688090777e+00 1.855142577781635e+01
391 2 1 1.725500000000000e+01 9.962178894866991e+00 1.847587547064991e+01
392 2 1 1.848750000000000e+01 9.250594688090777e+00 1.850249139638135e+01
393 2 1 1.972000000000000e+01 9.962178894866991e+00 1.841266132895000e+01
394 2 1 2.095250000000000e+01 9.250594688090777e+00 1.837466808881276e+01
395 2 1 2.218500000000000e+01 9.962178894866991e+00 1.834587370280250e+01
396 2 1 2.341750000000000e+01 9.250594688090777e+00 1.846590574952954e+01
397 2 1 2.465000000000000e+01 9.962178894866991e+00 1.835650105398410e+01
398 2 1 2.588250000000000e+01 9.250594688090777e+00 1.838143174570202e+01
399 2 1 8.627500000000000e+00 9.250594688090777e+00 1.843904853716322e+01
400 2 1 3.574249999999999e+01 2.063594199651019e+01 1.839864514570517e+01
401 2 2 2.958000000000000e+01 1.423168413552428e+01 2.000000000000000e+01
402 2 2 1.725500000000000e+01 1.850118937618155e+01 2.000000000000000e+01
403 2 2 3.204500000000000e+01 1.992435778973398e+01 2.000000000000000e+01
404 2 2 1.109250000000000e+01 1.636643675585292e+01 2.000000000000000e+01
405 2 2 9.859999999999999e+00 1.565485254907670e+01 2.000000000000000e+01
406 2 2 2.341750000000000e+01 1.352009992874806e+01 2.000000000000000e+01
407 2 2 2.465000000000000e+01 1.423168413552428e+01 2.000000000000000e+01
408 2 2 2.341750000000000e+01 1.778960516940534e+01 2.000000000000000e+01
409 2 2 2.711499999999999e+01 1.992435778973398e+01 2.000000000000000e+01
410 2 2 2.834750000000000e+01 2.063594199651019e+01 2.000000000000000e+01
411 2 2 2.465000000000000e+01 1.850118937618155e+01 2.000000000000000e+01
412 2 2 2.711500000000000e+01 1.423168413552428e+01 2.000000000000000e+01
413 2 2 2.588250000000000e+01 1.352009992874806e+01 2.000000000000000e+01
414 2 2 3.204499999999999e+01 1.423168413552428e+01 2.000000000000000e+01
415 2 2 3.327750000000000e+01 2.063594199651019e+01 2.000000000000000e+01
416 2 2 2.218500000000000e+01 1.850118937618155e+01 2.000000000000000e+01
417 2 2 2.095250000000000e+01 1.778960516940534e+01 2.000000000000000e+01
418 2 2 2.711500000000000e+01 1.850118937618155e+01 2.000000000000000e+01
419 2 2 1.848750000000000e+01 1.778960516940534e+01 2.000000000000000e+01
420 2 2 1.972000000000000e+01 1.850118937618155e+01 2.000000000000000e+01
421 2 2 1.602250000000000e+01 1.778960516940534e+01 2.000000000000000e+01
422 2 2 2.958000000000000e+01 1.992435778973398e+01 2.000000000000000e+01
423 2 2 3.081250000000000e+01 2.063594199651019e+01 2.000000000000000e+01
424 2 2 2.588250000000000e+01 1.778960516940534e+01 2.000000000000000e+01
425 2 2 2.834750000000000e+01 1.352009992874806e+01 2.000000000000000e+01
426 2 2 3.081250000000000e+01 1.352009992874806e+01 2.000000000000000e+01
427 2 2 1.355750000000000e+01 2.063594199651019e+01 2.000000000000000e+01
428 2 2 2.588250000000000e+01 2.063594199651019e+01 2.000000000000000e+01
429 2 2 1.109250000000000e+01 1.778960516940534e+01 2.000000000000000e+01
430 2 2 2.341750000000000e+01 1.636643675585292e+01 2.000000000000000e+01
431 2 2 3.327750000000000e+01 1.778960516940534e+01 2.000000000000000e+01
432 2 2 3.327750000000000e+01 1.636643675585292e+01 2.000000000000000e+01
433 2 2 3.204499999999999e+01 1.565485254907670e+01 2.000000000000000e+01
434 2 2 2.588250000000000e+01 1.636643675585292e+01 2.000000000000000e+01
435 2 2 1.602250000000000e+01 2.063594199651019e+01 2.000000000000000e+01
436 2 2 1.479000000000000e+01 1.992435778973398e+01 2.000000000000000e+01
437 2 2 2.711499999999999e+01 1.565485254907670e+01 2.000000000000000e+01
438 2 2 2.465000000000000e+01 1.565485254907670e+01 2.000000000000000e+01
439 2 2 2.834750000000000e+01 1.778960516940534e+01 2.000000000000000e+01
440 2 2 1.972000000000000e+01 1.565485254907670e+01 2.000000000000000e+01
441 2 2 1.972000000000000e+01 1.992435778973398e+01 2.000000000000000e+01
442 2 2 2.958000000000000e+01 1.850118937618155e+01 2.000000000000000e+01
443 2 2 1.232500000000000e+01 1.992435778973398e+01 2.000000000000000e+01
444 2 2 1.479000000000000e+01 1.850118937618155e+01 2.000000000000000e+01
445 2 2 1.479000000000000e+01 1.565485254907670e+01 2.000000000000000e+01
446 2 2 2.218500000000000e+01 1.992435778973398e+01 2.000000000000000e+01
447 2 2 1.725500000000000e+01 1.565485254907670e+01 2.000000000000000e+01
448 2 2 1.848750000000000e+01 1.636643675585292e+01 2.000000000000000e+01
449 2 2 3.081250000000000e+01 1.778960516940534e+01 2.000000000000000e+01
450 2 2 3.204499999999999e+01 1.850118937618155e+01 2.000000000000000e+01
451 2 2 2.957999999999999e+01 9.962178894866991e+00 2.000000000000000e+01
452 2 2 2.095250000000000e+01 1.352009992874806e+01 2.000000000000000e+01
453 2 2 1.972000000000000e+01 2.846336827104855e+00 2.000000000000000e+01
454 2 2 2.095250000000000e+01 3.557921033881068e+00 2.000000000000000e+01
455 2 2 2.218500000000000e+01 2.846336827104855e+00 2.000000000000000e+01
456 2 2 3.697500000000000e+00 4.981089447433495e+00 2.000000000000000e+01
457 2 2 4.930000000000000e+00 5.692673654209710e+00 2.000000000000000e+01
458 2 2 6.162500000000000e+00 4.981089447433495e+00 2.000000000000000e+01
459 2 2 7.395000000000000e+00 5.692673654209710e+00 2.000000000000000e+01
460 2 2 8.627500000000000e+00 4.981089447433495e+00 2.000000000000000e+01
461 2 2 1.355750000000000e+01 4.981089447433495e+00 2.000000000000000e+01
462 2 2 1.479000000000000e+01 5.692673654209710e+00 2.000000000000000e+01
463 2 2 1.602250000000000e+01 4.981089447433495e+00 2.000000000000000e+01
464 2 2 1.725500000000000e+01 5.692673654209710e+00 2.000000000000000e+01
465 2 2 1.848750000000000e+01 4.981089447433495e+00 2.000000000000000e+01
466 2 2 2.341750000000000e+01 4.981089447433495e+00 2.000000000000000e+01
467 2 2 2.465000000000000e+01 5.692673654209710e+00 2.000000000000000e+01
468 2 2 6.162500000000000e+00 7.827426274538350e+00 2.000000000000000e+01
469 2 2 7.395000000000000e+00 7.115842067762138e+00 2.000000000000000e+01
470 2 2 1.848750000000000e+01 3.557921033881068e+00 2.000000000000000e+01
471 2 2 1.725500000000000e+01 2.846336827104855e+00 2.000000000000000e+01
472 2 2 1.602250000000000e+01 3.557921033881068e+00 2.000000000000000e+01
473 2 2 1.479000000000000e+01 2.846336827104855e+00 2.000000000000000e+01
474 2 2 1.232500000000000e+00 7.115842067762137e-01 2.000000000000000e+01
475 2 2 2.465000000000000e+00 1.423168413552427e+00 2.000000000000000e+01
476 2 2 3.697500000000000e+00 7.115842067762137e-01 2.000000000000000e+01
477 2 2 4.929999999999999e+00 1.423168413552427e+00 2.000000000000000e+01
478 2 2 9.859999999999999e+00 1.423168413552427e+00 2.000000000000000e+01
479 2 2 1.109250000000000e+01 7.115842067762137e-01 2.000000000000000e+01
480 2 2 1.232500000000000e+01 1.423168413552427e+00 2.000000000000000e+01
481 2 2 1.355750000000000e+01 7.115842067762137e-01 2.000000000000000e+01
482 2 2 1.479000000000000e+01 1.423168413552427e+00 2.000000000000000e+01
483 2 2 1.602250000000000e+01 7.115842067762137e-01 2.000000000000000e+01
484 2 2 2.095250000000000e+01 7.115842067762137e-01 2.000000000000000e+01
485 2 2 2.218500000000000e+01 1.423168413552427e+00 2.000000000000000e+01
486 2 2 2.341750000000000e+01 7.115842067762137e-01 2.000000000000000e+01
487 2 2 2.465000000000000e+01 1.423168413552427e+00 2.000000000000000e+01
488 2 2 2.465000000000000e+00 2.846336827104855e+00 2.000000000000000e+01
489 2 2 3.697500000000000e+00 3.557921033881068e+00 2.000000000000000e+01
490 2 2 8.627500000000000e+00 3.557921033881068e+00 2.000000000000000e+01
491 2 2 9.859999999999999e+00 2.846336827104855e+00 2.000000000000000e+01
492 2 2 1.109250000000000e+01 3.557921033881068e+00 2.000000000000000e+01
493 2 2 1.232500000000000e+01 2.846336827104855e+00 2.000000000000000e+01
494 2 2 1.355750000000000e+01 3.557921033881068e+00 2.000000000000000e+01
495 2 2 1.972000000000000e+01 1.423168413552427e+00 2.000000000000000e+01
496 2 2 8.627500000000000e+00 1.209693151519563e+01 2.000000000000000e+01
497 2 2 9.859999999999999e+00 1.138534730841942e+01 2.000000000000000e+01
498 2 2 1.109250000000000e+01 1.209693151519563e+01 2.000000000000000e+01
499 2 2 1.232500000000000e+01 1.138534730841942e+01 2.000000000000000e+01
500 2 2 1.355750000000000e+01 1.209693151519563e+01 2.000000000000000e+01
501 2 2 1.479000000000000e+01 1.138534730841942e+01 2.000000000000000e+01
502 2 2 1.602250000000000e+01 1.209693151519563e+01 2.000000000000000e+01
503 2 2 2.095250000000000e+01 1.209693151519563e+01 2.000000000000000e+01
504 2 2 2.218500000000000e+01 1.138534730841942e+01 2.000000000000000e+01
505 2 2 2.341750000000000e+01 1.209693151519563e+01 2.000000000000000e+01
506 2 2 2.465000000000000e+01 1.138534730841942e+01 2.000000000000000e+01
507 2 2 2.588250000000000e+01 1.209693151519563e+01 2.000000000000000e+01
508 2 2 2.711500000000000e+01 1.138534730841942e+01 2.000000000000000e+01
509 2 2 2.834750000000000e+01 1.209693151519563e+01 2.000000000000000e+01
510 2 2 2.958000000000000e+01 1.138534730841942e+01 2.000000000000000e+01
511 2 2 3.081250000000000e+01 1.209693151519563e+01 2.000000000000000e+01
512 2 2 8.627500000000000e+00 1.352009992874806e+01 2.000000000000000e+01
513 2 2 9.859999999999999e+00 1.423168413552428e+01 2.000000000000000e+01
514 2 2 1.109250000000000e+01 1.352009992874806e+01 2.000000000000000e+01
515 2 2 1.602250000000000e+01 1.352009992874806e+01 2.000000000000000e+01
516 2 2 1.725500000000000e+01 1.423168413552428e+01 2.000000000000000e+01
517 2 2 1.848750000000000e+01 1.352009992874806e+01 2.000000000000000e+01
518 2 2 1.972000000000000e+01 1.423168413552428e+01 2.000000000000000e+01
519 2 2 7.395000000000000e+00 1.138534730841942e+01 2.000000000000000e+01
520 2 2 3.451000000000000e+01 1.992435778973398e+01 2.000000000000000e+01
521 2 2 2.834750000000000e+01 9.250594688090777e+00 2.000000000000000e+01
522 2 2 2.711499999999999e+01 9.962178894866991e+00 2.000000000000000e+01
523 2 2 1.355750000000000e+01 7.827426274538350e+00 2.000000000000000e+01
524 2 2 1.479000000000000e+01 7.115842067762138e+00 2.000000000000000e+01
525 2 2 1.972000000000000e+01 7.115842067762138e+00 2.000000000000000e+01
526 2 2 2.095250000000000e+01 7.827426274538350e+00 2.000000000000000e+01
527 2 2 2.218500000000000e+01 7.115842067762138e+00 2.000000000000000e+01
528 2 2 2.341750000000000e+01 7.827426274538350e+00 2.000000000000000e+01
529 2 2 2.465000000000000e+01 7.115842067762138e+00 2.000000000000000e+01
530 2 2 2.588250000000000e+01 7.827426274538350e+00 2.000000000000000e+01
531 2 2 2.711500000000000e+01 7.115842067762138e+00 2.000000000000000e+01
532 2 2 2.834750000000000e+01 7.827426274538350e+00 2.000000000000000e+01
533 2 2 6.162499999999999e+00 9.250594688090777e+00 2.000000000000000e+01
534 2 2 1.109250000000000e+01 7.827426274538350e+00 2.000000000000000e+01
535 2 2 1.232500000000000e+01 9.962178894866991e+00 2.000000000000000e+01
536 2 2 1.355750000000000e+01 9.250594688090777e+00 2.000000000000000e+01
537 2 2 1.479000000000000e+01 9.962178894866991e+00 2.000000000000000e+01
538 2 2 1.602250000000000e+01 9.250594688090777e+00 2.000000000000000e+01
539 2 2 1.725500000000000e+01 9.962178894866991e+00 2.000000000000000e+01
540 2 2 1.848750000000000e+01 9.250594688090777e+00 2.000000000000000e+01
541 2 2 2.341750000000000e+01 9.250594688090777e+00 2.000000000000000e+01
542 2 2 2.465000000000000e+01 9.962178894866991e+00 2.000000000000000e+01
543 2 2 2.588250000000000e+01 9.250594688090777e+00 2.000000000000000e+01
544 2 2 8.627500000000000e+00 9.250594688090777e+00 2.000000000000000e+01
545 2 2 3.574249999999999e+01 2.063594199651019e+01 2.000000000000000e+01

30
examples/PACKAGES/USER-MISC/drip/in.CH_drip Normal file
View File

@ -0,0 +1,30 @@
# Define unit set and class of atomic model
units metal
atom_style molecular
# BC
boundary p p s
# read config
read_data data.CH
# potential
pair_style hybrid/overlay drip rebo
pair_coeff * * drip C.drip C NULL # only applies to species 1, i.e. C
pair_coeff * * rebo CH.rebo C H # species 1 is C and species 2 is H
compute peratom all pe/atom
# set what thermodynamic information to print to log
thermo 10 # print every 1 timestep
# set what information to write to dump file
dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
dump_modify id sort id
# minimize energy
minimize 1.0e-15 1.0e-15 100 100

29
examples/PACKAGES/USER-MISC/drip/in.C_drip Normal file
View File

@ -0,0 +1,29 @@
# Define unit set and class of atomic model
units metal
atom_style molecular
# BC
boundary p p s
# read config
read_data data.C
# potential
pair_style hybrid/overlay drip rebo
pair_coeff * * drip C.drip C
pair_coeff * * rebo CH.rebo C
compute peratom all pe/atom
# set what thermodynamic information to print to log
thermo 10 # print every 1 timestep
# set what information to write to dump file
dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
dump_modify id sort id
# minimize energy
minimize 1.0e-15 1.0e-15 100 100

111
examples/PACKAGES/USER-MISC/drip/log.30Apr19.CH_drip.g++.1 Normal file
View File

@ -0,0 +1,111 @@
LAMMPS (30 Apr 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Define unit set and class of atomic model
units metal
atom_style molecular
# BC
boundary p p s
# read config
read_data data.CH
triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0)
1 by 1 by 1 MPI processor grid
reading atoms ...
545 atoms
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
special bonds CPU = 0.000152826 secs
read_data CPU = 0.000973701 secs
# potential
pair_style hybrid/overlay drip rebo
pair_coeff * * drip C.drip C NULL # only applies to species 1, i.e. C
Reading potential file C.drip with DATE: 2019-04-19
pair_coeff * * rebo CH.rebo C H # species 1 is C and species 2 is H
Reading potential file CH.rebo with DATE: 2018-7-3
compute peratom all pe/atom
# set what thermodynamic information to print to log
thermo 10 # print every 1 timestep
# set what information to write to dump file
dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
dump_modify id sort id
# minimize energy
minimize 1.0e-15 1.0e-15 100 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 17.7
ghost atom cutoff = 17.7
binsize = 8.85, bins = 5 3 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair drip, perpetual, skip from (2)
attributes: full, newton on, ghost
pair build: skip/ghost
stencil: none
bin: none
(2) pair rebo, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.92 | 12.92 | 12.92 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -2884.3731 0 -2884.3731 366196.9 2779.5956
10 0 -3240.4807 0 -3240.4807 -20237.368 2779.5956
20 0 -3281.0671 0 -3281.0671 -13303.696 2779.5956
30 0 -3282.2176 0 -3282.2176 -19187.215 2779.5956
40 0 -3282.4004 0 -3282.4004 -21740.059 2779.5956
50 0 -3282.4755 0 -3282.4755 -22659.554 2779.5956
57 0 -3282.5011 0 -3282.5011 -23313.198 2779.5956
Loop time of 3.04218 on 1 procs for 57 steps with 545 atoms
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max force evaluations
Energy initial, next-to-last, final =
-2884.37307546 -3282.49993222 -3282.5010627
Force two-norm initial, final = 115.342 0.193154
Force max component initial, final = 12.0934 0.03617
Final line search alpha, max atom move = 1 0.03617
Iterations, force evaluations = 57 100
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.0291 | 3.0291 | 3.0291 | 0.0 | 99.57
Bond | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.05
Output | 0.0079796 | 0.0079796 | 0.0079796 | 0.0 | 0.26
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.003517 | | | 0.12
Nlocal: 545 ave 545 max 545 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 3175 ave 3175 max 3175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 294122 ave 294122 max 294122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 294122
Ave neighs/atom = 539.673
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:03

111
examples/PACKAGES/USER-MISC/drip/log.30Apr19.CH_drip.g++.4 Normal file
View File

@ -0,0 +1,111 @@
LAMMPS (30 Apr 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Define unit set and class of atomic model
units metal
atom_style molecular
# BC
boundary p p s
# read config
read_data data.CH
triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0)
1 by 2 by 2 MPI processor grid
reading atoms ...
545 atoms
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
special bonds CPU = 0.000135422 secs
read_data CPU = 0.00368595 secs
# potential
pair_style hybrid/overlay drip rebo
pair_coeff * * drip C.drip C NULL # only applies to species 1, i.e. C
Reading potential file C.drip with DATE: 2019-04-19
pair_coeff * * rebo CH.rebo C H # species 1 is C and species 2 is H
Reading potential file CH.rebo with DATE: 2018-7-3
compute peratom all pe/atom
# set what thermodynamic information to print to log
thermo 10 # print every 1 timestep
# set what information to write to dump file
dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
dump_modify id sort id
# minimize energy
minimize 1.0e-15 1.0e-15 100 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 17.7
ghost atom cutoff = 17.7
binsize = 8.85, bins = 5 3 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair drip, perpetual, skip from (2)
attributes: full, newton on, ghost
pair build: skip/ghost
stencil: none
bin: none
(2) pair rebo, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.03 | 11.1 | 11.16 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -2884.3731 0 -2884.3731 366196.9 2779.5956
10 0 -3240.4807 0 -3240.4807 -20237.368 2779.5956
20 0 -3281.0671 0 -3281.0671 -13303.696 2779.5956
30 0 -3282.2176 0 -3282.2176 -19187.216 2779.5956
40 0 -3282.4004 0 -3282.4004 -21740.027 2779.5956
50 0 -3282.4753 0 -3282.4753 -22682.604 2779.5956
57 0 -3282.5023 0 -3282.5023 -23355.081 2779.5956
Loop time of 1.66218 on 4 procs for 57 steps with 545 atoms
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max force evaluations
Energy initial, next-to-last, final =
-2884.37307546 -3282.50070864 -3282.50227121
Force two-norm initial, final = 115.342 0.228488
Force max component initial, final = 12.0934 0.03365
Final line search alpha, max atom move = 1 0.03365
Iterations, force evaluations = 57 100
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.5571 | 1.5945 | 1.6314 | 2.3 | 95.93
Bond | 2.265e-05 | 2.9087e-05 | 3.4571e-05 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.020248 | 0.05608 | 0.092328 | 11.8 | 3.37
Output | 0.0053282 | 0.0054213 | 0.0056982 | 0.2 | 0.33
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.006172 | | | 0.37
Nlocal: 136.25 ave 177 max 100 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 2874.75 ave 2912 max 2835 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 73530.5 ave 73544 max 73517 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Total # of neighbors = 294122
Ave neighs/atom = 539.673
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01

110
examples/PACKAGES/USER-MISC/drip/log.30Apr19.C_drip.g++.1 Normal file
View File

@ -0,0 +1,110 @@
LAMMPS (30 Apr 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Define unit set and class of atomic model
units metal
atom_style molecular
# BC
boundary p p s
# read config
read_data data.C
triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0)
1 by 1 by 1 MPI processor grid
reading atoms ...
400 atoms
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
special bonds CPU = 0.000912905 secs
read_data CPU = 0.00252986 secs
# potential
pair_style hybrid/overlay drip rebo
pair_coeff * * drip C.drip C
Reading potential file C.drip with DATE: 2019-04-19
pair_coeff * * rebo CH.rebo C
Reading potential file CH.rebo with DATE: 2018-7-3
compute peratom all pe/atom
# set what thermodynamic information to print to log
thermo 10 # print every 1 timestep
# set what information to write to dump file
dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
dump_modify id sort id
# minimize energy
minimize 1.0e-15 1.0e-15 100 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 17.7
ghost atom cutoff = 17.7
binsize = 8.85, bins = 5 3 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair drip, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
(2) pair rebo, perpetual, copy from (1)
attributes: full, newton on, ghost
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 12.21 | 12.21 | 12.21 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -2941.0549 0 -2941.0549 -52204.715 2052.0534
10 0 -2966.9787 0 -2966.9787 -29717.01 2052.0534
20 0 -2967.0695 0 -2967.0695 -29614.636 2052.0534
30 0 -2967.0859 0 -2967.0859 -29867.385 2052.0534
40 0 -2967.0888 0 -2967.0888 -29997.486 2052.0534
50 0 -2967.0896 0 -2967.0896 -30072.387 2052.0534
51 0 -2967.0896 0 -2967.0896 -30076.548 2052.0534
Loop time of 2.93337 on 1 procs for 51 steps with 400 atoms
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max force evaluations
Energy initial, next-to-last, final =
-2941.05486197 -2967.08958376 -2967.08962073
Force two-norm initial, final = 35.5666 0.0471918
Force max component initial, final = 6.23617 0.0050012
Final line search alpha, max atom move = 1 0.0050012
Iterations, force evaluations = 51 101
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.9239 | 2.9239 | 2.9239 | 0.0 | 99.68
Bond | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.04
Output | 0.0059283 | 0.0059283 | 0.0059283 | 0.0 | 0.20
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.002466 | | | 0.08
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2357 ave 2357 max 2357 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 294122 ave 294122 max 294122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 294122
Ave neighs/atom = 735.305
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:03

111
examples/PACKAGES/USER-MISC/drip/log.30Apr19.C_drip.g++.4 Normal file
View File

@ -0,0 +1,111 @@
LAMMPS (30 Apr 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Define unit set and class of atomic model
units metal
atom_style molecular
# BC
boundary p p s
# read config
read_data data.C
triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0)
1 by 2 by 2 MPI processor grid
reading atoms ...
400 atoms
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
special bonds CPU = 0.0003407 secs
read_data CPU = 0.00411105 secs
# potential
pair_style hybrid/overlay drip rebo
pair_coeff * * drip C.drip C
Reading potential file C.drip with DATE: 2019-04-19
pair_coeff * * rebo CH.rebo C
Reading potential file CH.rebo with DATE: 2018-7-3
compute peratom all pe/atom
# set what thermodynamic information to print to log
thermo 10 # print every 1 timestep
# set what information to write to dump file
dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
dump_modify id sort id
# minimize energy
minimize 1.0e-15 1.0e-15 100 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 17.7
ghost atom cutoff = 17.7
binsize = 8.85, bins = 5 3 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair drip, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
(2) pair rebo, perpetual, copy from (1)
attributes: full, newton on, ghost
pair build: copy
stencil: none
bin: none
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:934)
Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.77 | 10.83 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -2941.0549 0 -2941.0549 -52204.715 2052.0534
10 0 -2966.9787 0 -2966.9787 -29717.01 2052.0534
20 0 -2967.0695 0 -2967.0695 -29614.636 2052.0534
30 0 -2967.0859 0 -2967.0859 -29867.385 2052.0534
40 0 -2967.0888 0 -2967.0888 -29997.486 2052.0534
50 0 -2967.0896 0 -2967.0896 -30072.387 2052.0534
51 0 -2967.0896 0 -2967.0896 -30076.548 2052.0534
Loop time of 1.47901 on 4 procs for 51 steps with 400 atoms
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max force evaluations
Energy initial, next-to-last, final =
-2941.05486197 -2967.08958376 -2967.08962073
Force two-norm initial, final = 35.5666 0.0471918
Force max component initial, final = 6.23617 0.0050012
Final line search alpha, max atom move = 1 0.0050012
Iterations, force evaluations = 51 101
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.4314 | 1.4405 | 1.4548 | 0.8 | 97.40
Bond | 1.955e-05 | 2.265e-05 | 2.4796e-05 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.014506 | 0.029363 | 0.038964 | 5.5 | 1.99
Output | 0.00424 | 0.0043345 | 0.0046172 | 0.2 | 0.29
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.004772 | | | 0.32
Nlocal: 100 ave 100 max 100 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2132 ave 2132 max 2132 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 73530.5 ave 73544 max 73517 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Total # of neighbors = 294122
Ave neighs/atom = 735.305
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01

6
examples/PACKAGES/USER-MISC/e3b/README Normal file
View File

@ -0,0 +1,6 @@
The input script in.lammps simulates bulk water using the 2015 E3B potential.
This script also demonstrates the use of compute pair to calculate the
potential energy contribution of the e3b pair style. These potential energy
contributions can be found in the output file e3b.txt. See the LAMMPS
documentation for more details.

1973
examples/PACKAGES/USER-MISC/e3b/e3b_box.data Normal file
View File

File diff suppressed because it is too large Load Diff

95
examples/PACKAGES/USER-MISC/e3b/in.e3b-tip4p2005 Normal file
View File

@ -0,0 +1,95 @@
#LAMMPS input file
#to simulate bulk E3B3 water model
#####################################################################
variable samp_rate equal 10
variable thermo_rate equal 10
variable Wlat equal 3.10744 #for water density 0.997g/mL
variable L equal 3 #(L*2)^3 = Nmolec, L=3 -> N=216
variable equil equal 100
variable run equal 100
variable ts equal 2.0
variable Tdamp equal 100*${ts}
variable Pdamp equal 1000*${ts}
variable myT equal 298.0
variable myP equal 1.0
units real
atom_style full
dimension 3
boundary p p p
#############################################################################
#setup box
read_data e3b_box.data
#############################################################################
#set up potential
pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5
pair_modify table 0 table/disp 0 shift yes
bond_style harmonic
angle_style harmonic
kspace_style pppm/tip4p 1.0e-6
pair_coeff * * lj/cut/tip4p/long 0.0 0.0
pair_coeff 1 1 lj/cut/tip4p/long 0.1852 3.1589
pair_coeff * * e3b preset 2015
#potential coeffs aren't too important since will be rigid anyways
bond_coeff 1 554.13 0.9572
angle_coeff 1 45.769 104.52
#############################################################################
#setup for run
thermo ${thermo_rate}
thermo_style custom step vol temp epair pe etotal press density
timestep ${ts}
run_style verlet
neighbor 2.0 bin
neigh_modify every 1 delay 3 check yes
#############################################################################
#dump positions only in first batch run
#dump 7 all custom ${samp_rate} dump.lammpstrj id x y z
#dump_modify 7 sort id
#############################################################################
#initialize velocity and rigid constraint
fix rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2
velocity all create ${myT} 15856 dist gaussian rot yes mom yes
#scale velocity
run 0
velocity all scale ${myT}
compute e3b all pair e3b
fix e3b all ave/time 1 1 ${thermo_rate} c_e3b c_e3b[*] &
file e3b.txt title2 "step pe_e3b pe_e2 pe_ea pe_eb pe_ec"
#############################################################################
#equilibrate bulk water at NVT
fix 1 all nvt temp ${myT} ${myT} ${Tdamp}
run ${equil}
#############################################################################
#run at NVT
#dump 1 all custom ${samp_rate} dump.lammpstrj id x y z type
#dump_modify 1 sort id
run ${run}
# write_restart lammps.restart

332
examples/PACKAGES/USER-MISC/e3b/log.29Mar2019.e3b-tip4p2005.g++.1 Normal file
View File

@ -0,0 +1,332 @@
LAMMPS (29 Mar 2019)
#LAMMPS input file
#to simulate bulk E3B3 water model
#####################################################################
variable samp_rate equal 10
variable thermo_rate equal 10
variable Wlat equal 3.10744 #for water density 0.997g/mL
variable L equal 3 #(L*2)^3 = Nmolec, L=3 -> N=216
variable equil equal 100
variable run equal 100
variable ts equal 2.0
variable Tdamp equal 100*${ts}
variable Tdamp equal 100*2
variable Pdamp equal 1000*${ts}
variable Pdamp equal 1000*2
variable myT equal 298.0
variable myP equal 1.0
units real
atom_style full
dimension 3
boundary p p p
#############################################################################
#setup box
read_data e3b_box.data
orthogonal box = (-9.32232 -9.32232 -9.32232) to (9.32232 9.32232 9.32232)
1 by 1 by 1 MPI processor grid
reading atoms ...
648 atoms
reading velocities ...
648 velocities
scanning bonds ...
2 = max bonds/atom
scanning angles ...
1 = max angles/atom
reading bonds ...
432 bonds
reading angles ...
216 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000257254 secs
read_data CPU = 0.00286555 secs
#############################################################################
#set up potential
pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5
pair_modify table 0 table/disp 0 shift yes
bond_style harmonic
angle_style harmonic
kspace_style pppm/tip4p 1.0e-6
pair_coeff * * lj/cut/tip4p/long 0.0 0.0
pair_coeff 1 1 lj/cut/tip4p/long 0.1852 3.1589
pair_coeff * * e3b preset 2015
#potential coeffs aren't too important since will be rigid anyways
bond_coeff 1 554.13 0.9572
angle_coeff 1 45.769 104.52
#############################################################################
#setup for run
thermo ${thermo_rate}
thermo 10
thermo_style custom step vol temp epair pe etotal press density
timestep ${ts}
timestep 2
run_style verlet
neighbor 2.0 bin
neigh_modify every 1 delay 3 check yes
#############################################################################
#dump positions only in first batch run
#dump 7 all custom ${samp_rate} dump.lammpstrj id x y z
#dump_modify 7 sort id
#############################################################################
#initialize velocity and rigid constraint
fix rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
216 = # of frozen angles
find clusters CPU = 0.000185728 secs
velocity all create ${myT} 15856 dist gaussian rot yes mom yes
velocity all create 298 15856 dist gaussian rot yes mom yes
#scale velocity
run 0
PPPM initialization ...
extracting TIP4P info from pair style
using polynomial approximation for long-range coulomb (../kspace.cpp:319)
G vector (1/distance) = 0.409658
grid = 36 36 36
stencil order = 5
estimated absolute RMS force accuracy = 0.000341883
estimated relative force accuracy = 1.02957e-06
using double precision FFTs
3d grid and FFT values/proc = 91125 46656
Neighbor list info ...
update every 1 steps, delay 3 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.8092
ghost atom cutoff = 10.8092
binsize = 5.4046, bins = 4 4 4
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair e3b, perpetual, skip from (2)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/cut/tip4p/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.4 | 16.4 | 16.4 Mbytes
Step Volume Temp E_pair PotEng TotEng Press Density
0 6481.2982 298 -512.62432 -512.62432 -129.77504 14088.322 0.99697602
Loop time of 1.19209e-06 on 1 procs for 0 steps with 648 atoms
251.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Bond | 0 | 0 | 0 | 0.0 | 0.00
Kspace | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 648 ave 648 max 648 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5943 ave 5943 max 5943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 18984 ave 18984 max 18984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 18984
Ave neighs/atom = 29.2963
Ave special neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
velocity all scale ${myT}
velocity all scale 298
compute e3b all pe/e3b
fix e3b all ave/time 1 1 ${thermo_rate} c_e3b c_e3b[*] file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2"
fix e3b all ave/time 1 1 10 c_e3b c_e3b[*] file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2"
#############################################################################
#equilibrate bulk water at NVT
fix 1 all nvt temp ${myT} ${myT} ${Tdamp}
fix 1 all nvt temp 298 ${myT} ${Tdamp}
fix 1 all nvt temp 298 298 ${Tdamp}
fix 1 all nvt temp 298 298 200
run ${equil}
run 100
PPPM initialization ...
extracting TIP4P info from pair style
using polynomial approximation for long-range coulomb (../kspace.cpp:319)
G vector (1/distance) = 0.409658
grid = 36 36 36
stencil order = 5
estimated absolute RMS force accuracy = 0.000341883
estimated relative force accuracy = 1.02957e-06
using double precision FFTs
3d grid and FFT values/proc = 91125 46656
Neighbor list info ...
update every 1 steps, delay 3 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.8092
ghost atom cutoff = 10.8092
binsize = 5.4046, bins = 4 4 4
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair e3b, perpetual, skip from (2)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/cut/tip4p/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.88 | 16.88 | 16.88 Mbytes
Step Volume Temp E_pair PotEng TotEng Press Density
0 6481.2982 298 -512.33264 -512.33264 -129.48336 14091.383 0.99697602
10 6481.2982 905.58028 -1442.0378 -1442.0378 -278.61245 -798.38952 0.99697602
20 6481.2982 816.39844 -1363.5999 -1363.5999 -314.74903 3023.9064 0.99697602
30 6481.2982 783.3897 -1370.6594 -1370.6594 -364.21587 7095.4765 0.99697602
40 6481.2982 793.12519 -1425.8404 -1425.8404 -406.88933 7030.242 0.99697602
50 6481.2982 810.90264 -1495.4822 -1495.4822 -453.69195 6944.2325 0.99697602
60 6481.2982 766.64937 -1491.2317 -1491.2317 -506.29493 9062.0151 0.99697602
70 6481.2982 761.77292 -1538.7368 -1538.7368 -560.06492 7693.2197 0.99697602
80 6481.2982 730.44938 -1554.1818 -1554.1818 -615.75215 7345.9601 0.99697602
90 6481.2982 695.46244 -1563.9869 -1563.9869 -670.50605 7809.0685 0.99697602
100 6481.2982 691.5674 -1613.2754 -1613.2754 -724.79866 7143.062 0.99697602
Loop time of 1.94577 on 1 procs for 100 steps with 648 atoms
Performance: 8.881 ns/day, 2.702 hours/ns, 51.393 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.91572 | 0.91572 | 0.91572 | 0.0 | 47.06
Bond | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00
Kspace | 0.92654 | 0.92654 | 0.92654 | 0.0 | 47.62
Neigh | 0.087331 | 0.087331 | 0.087331 | 0.0 | 4.49
Comm | 0.0054724 | 0.0054724 | 0.0054724 | 0.0 | 0.28
Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.02
Modify | 0.0093319 | 0.0093319 | 0.0093319 | 0.0 | 0.48
Other | | 0.001007 | | | 0.05
Nlocal: 648 ave 648 max 648 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5911 ave 5911 max 5911 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 19136 ave 19136 max 19136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 19136
Ave neighs/atom = 29.5309
Ave special neighs/atom = 2
Neighbor list builds = 15
Dangerous builds = 0
#############################################################################
#run at NVT
#dump 1 all custom ${samp_rate} dump.lammpstrj id x y z type
#dump_modify 1 sort id
run ${run}
run 100
PPPM initialization ...
extracting TIP4P info from pair style
using polynomial approximation for long-range coulomb (../kspace.cpp:319)
G vector (1/distance) = 0.409658
grid = 36 36 36
stencil order = 5
estimated absolute RMS force accuracy = 0.000341883
estimated relative force accuracy = 1.02957e-06
using double precision FFTs
3d grid and FFT values/proc = 91125 46656
Neighbor list info ...
update every 1 steps, delay 3 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.8092
ghost atom cutoff = 10.8092
binsize = 5.4046, bins = 4 4 4
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair e3b, perpetual, skip from (2)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/cut/tip4p/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.88 | 16.88 | 16.88 Mbytes
Step Volume Temp E_pair PotEng TotEng Press Density
100 6481.2982 691.5674 -1613.2754 -1613.2754 -724.79866 7131.3961 0.99697602
110 6481.2982 668.27004 -1635.5867 -1635.5867 -777.04068 6965.8705 0.99697602
120 6481.2982 646.18686 -1659.5025 -1659.5025 -829.32738 6196.7432 0.99697602
130 6481.2982 650.7802 -1716.9557 -1716.9557 -880.87943 5626.5466 0.99697602
140 6481.2982 586.262 -1681.8052 -1681.8052 -928.61728 6103.747 0.99697602
150 6481.2982 615.88299 -1767.8614 -1767.8614 -976.61859 3897.648 0.99697602
160 6481.2982 585.23516 -1773.2038 -1773.2038 -1021.3352 4821.7742 0.99697602
170 6481.2982 558.77885 -1782.2817 -1782.2817 -1064.4022 5092.7248 0.99697602
180 6481.2982 564.01576 -1830.0301 -1830.0301 -1105.4226 4316.1636 0.99697602
190 6481.2982 526.53776 -1821.3122 -1821.3122 -1144.8538 4529.5062 0.99697602
200 6481.2982 537.81273 -1873.6662 -1873.6662 -1182.7226 4244.313 0.99697602
Loop time of 1.9157 on 1 procs for 100 steps with 648 atoms
Performance: 9.020 ns/day, 2.661 hours/ns, 52.200 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.90464 | 0.90464 | 0.90464 | 0.0 | 47.22
Bond | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00
Kspace | 0.92769 | 0.92769 | 0.92769 | 0.0 | 48.43
Neigh | 0.067551 | 0.067551 | 0.067551 | 0.0 | 3.53
Comm | 0.0051386 | 0.0051386 | 0.0051386 | 0.0 | 0.27
Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02
Modify | 0.0092504 | 0.0092504 | 0.0092504 | 0.0 | 0.48
Other | | 0.001062 | | | 0.06
Nlocal: 648 ave 648 max 648 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5901 ave 5901 max 5901 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 18971 ave 18971 max 18971 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 18971
Ave neighs/atom = 29.2762
Ave special neighs/atom = 2
Neighbor list builds = 12
Dangerous builds = 0
# write_restart lammps.restart
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

332
examples/PACKAGES/USER-MISC/e3b/log.29Mar2019.e3b-tip4p2005.g++.4 Normal file
View File

@ -0,0 +1,332 @@
LAMMPS (29 Mar 2019)
#LAMMPS input file
#to simulate bulk E3B3 water model
#####################################################################
variable samp_rate equal 10
variable thermo_rate equal 10
variable Wlat equal 3.10744 #for water density 0.997g/mL
variable L equal 3 #(L*2)^3 = Nmolec, L=3 -> N=216
variable equil equal 100
variable run equal 100
variable ts equal 2.0
variable Tdamp equal 100*${ts}
variable Tdamp equal 100*2
variable Pdamp equal 1000*${ts}
variable Pdamp equal 1000*2
variable myT equal 298.0
variable myP equal 1.0
units real
atom_style full
dimension 3
boundary p p p
#############################################################################
#setup box
read_data e3b_box.data
orthogonal box = (-9.32232 -9.32232 -9.32232) to (9.32232 9.32232 9.32232)
1 by 2 by 2 MPI processor grid
reading atoms ...
648 atoms
reading velocities ...
648 velocities
scanning bonds ...
2 = max bonds/atom
scanning angles ...
1 = max angles/atom
reading bonds ...
432 bonds
reading angles ...
216 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.00029397 secs
read_data CPU = 0.00397325 secs
#############################################################################
#set up potential
pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5
pair_modify table 0 table/disp 0 shift yes
bond_style harmonic
angle_style harmonic
kspace_style pppm/tip4p 1.0e-6
pair_coeff * * lj/cut/tip4p/long 0.0 0.0
pair_coeff 1 1 lj/cut/tip4p/long 0.1852 3.1589
pair_coeff * * e3b preset 2015
#potential coeffs aren't too important since will be rigid anyways
bond_coeff 1 554.13 0.9572
angle_coeff 1 45.769 104.52
#############################################################################
#setup for run
thermo ${thermo_rate}
thermo 10
thermo_style custom step vol temp epair pe etotal press density
timestep ${ts}
timestep 2
run_style verlet
neighbor 2.0 bin
neigh_modify every 1 delay 3 check yes
#############################################################################
#dump positions only in first batch run
#dump 7 all custom ${samp_rate} dump.lammpstrj id x y z
#dump_modify 7 sort id
#############################################################################
#initialize velocity and rigid constraint
fix rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
216 = # of frozen angles
find clusters CPU = 0.000289917 secs
velocity all create ${myT} 15856 dist gaussian rot yes mom yes
velocity all create 298 15856 dist gaussian rot yes mom yes
#scale velocity
run 0
PPPM initialization ...
extracting TIP4P info from pair style
using polynomial approximation for long-range coulomb (../kspace.cpp:319)
G vector (1/distance) = 0.409658
grid = 36 36 36
stencil order = 5
estimated absolute RMS force accuracy = 0.000341883
estimated relative force accuracy = 1.02957e-06
using double precision FFTs
3d grid and FFT values/proc = 32805 11664
Neighbor list info ...
update every 1 steps, delay 3 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.8092
ghost atom cutoff = 10.8092
binsize = 5.4046, bins = 4 4 4
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair e3b, perpetual, skip from (2)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/cut/tip4p/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes
Step Volume Temp E_pair PotEng TotEng Press Density
0 6481.2982 298 -512.62432 -512.62432 -129.77504 14088.322 0.99697602
Loop time of 3.30806e-05 on 4 procs for 0 steps with 648 atoms
77.1% 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 | 0 | 0 | 0.0 | 0.00
Bond | 0 | 0 | 0 | 0.0 | 0.00
Kspace | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.308e-05 | | |100.00
Nlocal: 162 ave 168 max 157 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 3738 ave 3743 max 3732 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 4746 ave 5380 max 4318 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Total # of neighbors = 18984
Ave neighs/atom = 29.2963
Ave special neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
velocity all scale ${myT}
velocity all scale 298
compute e3b all pe/e3b
fix e3b all ave/time 1 1 ${thermo_rate} c_e3b c_e3b[*] file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2"
fix e3b all ave/time 1 1 10 c_e3b c_e3b[*] file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2"
#############################################################################
#equilibrate bulk water at NVT
fix 1 all nvt temp ${myT} ${myT} ${Tdamp}
fix 1 all nvt temp 298 ${myT} ${Tdamp}
fix 1 all nvt temp 298 298 ${Tdamp}
fix 1 all nvt temp 298 298 200
run ${equil}
run 100
PPPM initialization ...
extracting TIP4P info from pair style
using polynomial approximation for long-range coulomb (../kspace.cpp:319)
G vector (1/distance) = 0.409658
grid = 36 36 36
stencil order = 5
estimated absolute RMS force accuracy = 0.000341883
estimated relative force accuracy = 1.02957e-06
using double precision FFTs
3d grid and FFT values/proc = 32805 11664
Neighbor list info ...
update every 1 steps, delay 3 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.8092
ghost atom cutoff = 10.8092
binsize = 5.4046, bins = 4 4 4
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair e3b, perpetual, skip from (2)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/cut/tip4p/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.18 | 11.18 | 11.18 Mbytes
Step Volume Temp E_pair PotEng TotEng Press Density
0 6481.2982 298 -512.33264 -512.33264 -129.48336 14091.383 0.99697602
10 6481.2982 905.58028 -1442.0378 -1442.0378 -278.61245 -798.38952 0.99697602
20 6481.2982 816.39844 -1363.5999 -1363.5999 -314.74903 3023.9064 0.99697602
30 6481.2982 783.3897 -1370.6594 -1370.6594 -364.21587 7095.4765 0.99697602
40 6481.2982 793.12519 -1425.8404 -1425.8404 -406.88933 7030.242 0.99697602
50 6481.2982 810.90264 -1495.4822 -1495.4822 -453.69195 6944.2325 0.99697602
60 6481.2982 766.64937 -1491.2317 -1491.2317 -506.29493 9062.0151 0.99697602
70 6481.2982 761.77292 -1538.7368 -1538.7368 -560.06492 7693.2197 0.99697602
80 6481.2982 730.44938 -1554.1818 -1554.1818 -615.75215 7345.9601 0.99697602
90 6481.2982 695.46244 -1563.9869 -1563.9869 -670.50605 7809.0685 0.99697602
100 6481.2982 691.5674 -1613.2754 -1613.2754 -724.79866 7143.062 0.99697602
Loop time of 1.20724 on 4 procs for 100 steps with 648 atoms
Performance: 14.314 ns/day, 1.677 hours/ns, 82.834 timesteps/s
97.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37421 | 0.39416 | 0.42739 | 3.2 | 32.65
Bond | 5.8651e-05 | 7.1406e-05 | 8.2016e-05 | 0.0 | 0.01
Kspace | 0.67929 | 0.71762 | 0.74038 | 2.8 | 59.44
Neigh | 0.042206 | 0.042236 | 0.042263 | 0.0 | 3.50
Comm | 0.0248 | 0.031467 | 0.035969 | 2.7 | 2.61
Output | 0.00064564 | 0.0008018 | 0.0012648 | 0.0 | 0.07
Modify | 0.018263 | 0.01869 | 0.019076 | 0.2 | 1.55
Other | | 0.002194 | | | 0.18
Nlocal: 162 ave 170 max 151 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 3726.75 ave 3737 max 3720 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Neighs: 4784 ave 5474 max 4389 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Total # of neighbors = 19136
Ave neighs/atom = 29.5309
Ave special neighs/atom = 2
Neighbor list builds = 15
Dangerous builds = 0
#############################################################################
#run at NVT
#dump 1 all custom ${samp_rate} dump.lammpstrj id x y z type
#dump_modify 1 sort id
run ${run}
run 100
PPPM initialization ...
extracting TIP4P info from pair style
using polynomial approximation for long-range coulomb (../kspace.cpp:319)
G vector (1/distance) = 0.409658
grid = 36 36 36
stencil order = 5
estimated absolute RMS force accuracy = 0.000341883
estimated relative force accuracy = 1.02957e-06
using double precision FFTs
3d grid and FFT values/proc = 32805 11664
Neighbor list info ...
update every 1 steps, delay 3 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.8092
ghost atom cutoff = 10.8092
binsize = 5.4046, bins = 4 4 4
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair e3b, perpetual, skip from (2)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/cut/tip4p/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.18 | 11.18 | 11.18 Mbytes
Step Volume Temp E_pair PotEng TotEng Press Density
100 6481.2982 691.5674 -1613.2754 -1613.2754 -724.79866 7131.3961 0.99697602
110 6481.2982 668.27004 -1635.5867 -1635.5867 -777.04068 6965.8705 0.99697602
120 6481.2982 646.18686 -1659.5025 -1659.5025 -829.32738 6196.7432 0.99697602
130 6481.2982 650.7802 -1716.9557 -1716.9557 -880.87943 5626.5466 0.99697602
140 6481.2982 586.262 -1681.8052 -1681.8052 -928.61728 6103.747 0.99697602
150 6481.2982 615.88299 -1767.8614 -1767.8614 -976.61859 3897.648 0.99697602
160 6481.2982 585.23516 -1773.2038 -1773.2038 -1021.3352 4821.7742 0.99697602
170 6481.2982 558.77885 -1782.2817 -1782.2817 -1064.4022 5092.7248 0.99697602
180 6481.2982 564.01576 -1830.0301 -1830.0301 -1105.4226 4316.1636 0.99697602
190 6481.2982 526.53776 -1821.3122 -1821.3122 -1144.8538 4529.5062 0.99697602
200 6481.2982 537.81273 -1873.6662 -1873.6662 -1182.7226 4244.313 0.99697602
Loop time of 1.21286 on 4 procs for 100 steps with 648 atoms
Performance: 14.247 ns/day, 1.685 hours/ns, 82.450 timesteps/s
97.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37664 | 0.39663 | 0.4367 | 3.8 | 32.70
Bond | 6.175e-05 | 6.7353e-05 | 7.4148e-05 | 0.0 | 0.01
Kspace | 0.6969 | 0.73237 | 0.75103 | 2.5 | 60.38
Neigh | 0.033138 | 0.03317 | 0.033202 | 0.0 | 2.73
Comm | 0.022651 | 0.02763 | 0.034947 | 3.0 | 2.28
Output | 0.00065303 | 0.00096697 | 0.0018971 | 0.0 | 0.08
Modify | 0.017379 | 0.018252 | 0.018955 | 0.4 | 1.50
Other | | 0.003775 | | | 0.31
Nlocal: 162 ave 175 max 156 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 3689.5 ave 3721 max 3651 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 4742.75 ave 5159 max 4485 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 18971
Ave neighs/atom = 29.2762
Ave special neighs/atom = 2
Neighbor list builds = 12
Dangerous builds = 0
# write_restart lammps.restart
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

26
examples/PACKAGES/USER-MISC/edip/Si.edip Normal file
View File

@ -0,0 +1,26 @@
# DATE: 2011-09-15 CONTRIBUTOR: Unknown CITATION: Justo, Bazant, Kaxiras, Bulatov and Yip, Phys Rev B, 58, 2539 (1998)
# EDIP parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units
# format of a single entry (one or more lines)
#
# element 1, element 2, element 3,
# A B cutoffA cutoffC alpha beta eta
# gamma lambda mu rho sigma Q0
# u1 u2 u3 u4
#
# units for each parameters:
# A , lambda are in eV
# B, cutoffA, cutoffC, gamma, sigma are in Angstrom
# alpha, beta, eta, mu, rho, Q0, u1-u4 are pure numbers
# Here are the original parameters in metal units, for Silicon from:
# J. F. Justo, M. Z. Bazant, E. Kaxiras, V. V. Bulatov, S. Yip
# Phys. Rev. B 58, 2539 (1998)
#
Si Si Si 7.9821730 1.5075463 3.1213820 2.5609104 3.1083847 0.0070975 0.2523244
1.1247945 1.4533108 0.6966326 1.2085196 0.5774108 312.1341346
-0.165799 32.557 0.286198 0.66

38
examples/PACKAGES/USER-MISC/edip/SiC.edip Normal file
View File

@ -0,0 +1,38 @@
# DATE: 2017-05-16 CONTRIBUTOR: Laurent Pizzagalli CITATION: G. Lucas, M. Bertolus, and L. Pizzagalli, J. Phys. : Condens. Matter 22, 035802 (2010)
# element 1, element 2, element 3,
# A B cutoffA cutoffC alpha beta eta
# gamma lambda mu rho sigma Q0
# u1 u2 u3 u4
#
Si Si Si 5.488043 1.446435 2.941586 2.540193 3.066580 0.008593 0.589390
1.135256 2.417497 0.629131 1.343679 0.298443 208.924548
-0.165799 32.557 0.286198 0.66
C C C 10.222599 0.959814 2.212263 1.741598 1.962090 0.025661 0.275605
1.084183 3.633621 0.594236 2.827634 0.536561 289.305617
-0.165799 32.557 0.286198 0.66
C Si Si 7.535967 1.177019 2.534972 1.973974 2.507738 0.015347 0.432497
1.191567 3.025559 0.611684 2.061835 0.423863 249.115082
-0.165799 32.557000 0.286198 0.660000
Si C C 7.535967 1.177019 2.534972 1.973974 2.507738 0.015347 0.432497
1.191567 3.025559 0.611684 2.061835 0.423863 249.115082
-0.165799 32.557000 0.286198 0.660000
Si Si C 5.488043 1.446435 2.941586 2.540193 3.066580 0.008593 0.510944
1.135256 2.721528 0.620407 1.343679 0.298443 229.019815
-0.165799 32.557000 0.286198 0.660000
Si C Si 7.535967 1.177019 2.534972 1.973974 2.507738 0.015347 0.510944
1.191567 2.721528 0.620407 2.061835 0.423863 229.019815
-0.165799 32.557000 0.286198 0.660000
C C Si 10.222599 0.959814 2.212263 1.741598 1.962090 0.025661 0.354051
1.084183 3.329590 0.602960 2.827634 0.536561 269.210350
-0.165799 32.557000 0.286198 0.660000
C Si C 7.535967 1.177019 2.534972 1.973974 2.507738 0.015347 0.354051
1.191567 3.329590 0.602960 2.061835 0.423863 269.210350
-0.165799 32.557000 0.286198 0.660000

138
examples/PACKAGES/USER-MISC/edip/data.SiC Normal file
View File

@ -0,0 +1,138 @@
Position data for Silicon-Carbon system
128 atoms
2 atom types
-6.00 5.97232152 xlo xhi
-6.00 5.97232152 ylo yhi
-6.00 5.97232152 zlo zhi
Atoms
1 2 -2.9378454 -4.4592615 -4.8109196
2 2 5.6222143 -2.7335026 -1.7157569
3 2 -2.6614623 -5.5431059 1.6353686
4 2 -5.4326838 -4.6174577 5.9452279
5 2 5.8679239 -0.1120535 -3.5839373
6 2 -3.7174621 -0.6623311 -0.3714789
7 2 -5.0724728 -2.5671623 4.4103461
8 2 -3.3951436 0.9341126 4.9310702
9 2 -5.4347593 1.9523767 -5.6180938
10 2 -4.5884719 2.2904528 -1.0597739
11 2 -5.9058662 0.6212406 2.0127574
12 2 -4.7680660 0.1965740 4.3267764
13 2 -5.4228882 5.2569673 -4.5162920
14 2 -5.2683965 -5.9193658 -2.8648668
15 2 -2.8610884 1.0484664 2.0299077
16 2 -4.0711084 5.3133026 3.8009514
17 2 -0.1947147 -4.1677696 -5.6950931
18 2 -2.9892710 -3.1647368 -1.6173910
19 2 -0.9129311 -4.3819066 -0.1601859
20 2 -2.4513693 -5.2466501 4.8882912
21 2 -2.8879952 -0.1633446 -3.3401150
22 1 -4.6738762 -1.3807254 -2.2946777
23 2 -0.6973948 -1.4885343 0.6005156
24 1 -2.7392164 -2.4774843 0.2387186
25 2 -2.6551254 -2.7229952 2.6350264
26 1 -3.4644263 -4.6028144 3.3817786
27 2 0.7227614 -2.0709446 2.9214737
28 1 -2.1000577 -3.2131296 5.7273437
29 2 -3.1057649 2.3204819 -2.2725622
30 1 -2.2298751 0.7168389 -1.3107201
31 2 -1.8698261 1.4006751 0.7265108
32 1 -4.1103409 -0.7093340 1.9341753
33 2 -0.3505581 3.2707182 -0.2880656
34 1 -3.4045407 -1.4383961 4.3903527
35 2 -3.0940529 1.4132478 -5.3635505
36 1 -4.4560663 1.2072875 -3.7310176
37 2 -2.6061002 4.6373499 -4.6903941
38 1 -3.3477444 4.6768137 -2.6284678
39 2 0.8121697 4.8602418 -4.6710946
40 1 -2.5756922 3.3740738 -0.2136350
41 2 -0.3867976 5.8745611 -2.1119905
42 1 -1.6766249 1.3374292 3.8741477
43 2 -0.8770613 3.3735941 4.3846975
44 1 -1.8609254 3.3158245 -5.9786556
45 1 -5.2732321 -4.6073253 -0.9581754
46 1 -2.7888697 -5.6910152 -0.7922023
47 1 -2.4717165 4.5801880 2.5083210
48 1 -3.8819950 5.8456589 -5.7563384
49 2 2.2314782 -2.7729214 -5.2356862
50 2 0.2981976 -3.1385279 -3.1608167
51 2 2.8810785 -3.4658695 -0.5823196
52 2 0.2509625 -5.7595229 2.7389761
53 2 -0.2934120 -0.8029431 -3.3698507
54 1 -1.0075690 -2.0481922 -1.9419298
55 2 2.0729069 1.4922441 -2.3898096
56 1 1.1110944 -3.2004208 0.9491078
57 2 1.6774298 -0.7901860 2.5158773
58 1 -0.8342297 -4.3342518 2.0971458
59 2 3.2747406 -1.3107897 4.7884706
60 1 1.7126246 -3.3691471 4.5581012
61 2 0.4770605 1.7769008 -5.3339915
62 1 0.2944391 0.5892781 -2.2030106
63 2 2.2039275 3.1557557 -2.0276796
64 1 -0.0404494 0.4767818 1.0396418
65 2 1.1395867 2.3763443 2.3481007
66 1 -0.9738374 -1.6325161 3.7538567
67 2 -0.3291998 0.2996990 5.2770809
68 1 -1.6185604 -0.3964274 -5.1771220
69 2 2.5999949 -5.1977715 5.8230717
70 1 -1.6270675 2.3210900 -3.6299941
71 2 3.6532700 4.9282597 -5.4319276
72 1 0.0788934 4.0241037 -2.5011530
73 2 2.8556507 2.6168653 2.1125546
74 1 0.9738989 2.6255364 4.3412121
75 2 3.7452938 3.4521356 4.5946426
76 1 2.0805182 4.7039015 5.3280260
77 1 -1.0324174 -5.8155041 -4.3265820
78 1 0.7622442 -4.3631629 -1.3156572
79 1 0.3263684 3.9937357 1.6172321
80 1 -0.4350105 -5.7997058 4.5959134
81 2 3.9161132 -4.6052788 -3.3191717
82 2 1.9240657 5.7345079 -1.9754251
83 2 -5.9794488 -4.2369359 1.8646522
84 2 4.3339975 -4.4845227 5.3737440
85 2 2.2755456 -0.6327737 -5.7931837
86 1 1.8728190 -1.5504906 -3.4560010
87 2 3.4558100 -1.1054068 -1.8333071
88 1 4.3788172 -1.9466494 -0.3284637
89 2 2.5999235 -3.7548996 2.5740569
90 1 3.9983910 -4.4856603 1.1968663
91 2 -5.7295580 -2.1475672 -5.9963645
92 1 4.2664051 -2.6988975 -5.8005478
93 2 4.5254685 2.2906832 -3.4765798
94 1 2.3603088 1.3416442 -4.4173836
95 2 4.7767057 1.4061217 -0.7524620
96 1 1.8072666 -0.7835973 -0.4581995
97 2 4.4745018 0.3736224 2.1068274
98 1 3.6081170 -1.7315713 2.4019053
99 2 4.6281423 -0.2865409 4.4756524
100 1 1.7975239 0.2893530 4.2330830
101 2 5.8341452 4.4986472 -5.9664541
102 1 3.2401308 4.1655227 -3.5070029
103 2 4.8720339 4.8709982 -2.3364366
104 1 3.5526476 1.2262752 0.6926826
105 2 -5.8173342 4.5420479 1.5578881
106 1 3.9683224 1.5441137 3.8284375
107 2 -5.5349308 1.9067049 3.7504113
108 1 4.4728615 2.6415574 -5.5952809
109 1 1.7000950 -4.8115440 -4.1953920
110 1 1.7221527 4.1878404 -0.3712681
111 1 3.9218156 4.5935583 1.3263407
112 1 3.1310195 -5.8922481 3.6001155
113 1 4.7558719 -2.2877771 -3.4742052
114 1 -5.5050300 -2.7027381 0.8748867
115 1 5.8418594 -4.6064370 3.8714113
116 1 -4.7516868 -3.1691984 -4.4099768
117 1 3.9404971 0.7188702 -2.2898786
118 1 -5.6869740 0.2042380 -0.1916738
119 1 5.8949589 -1.2422560 3.1201292
120 1 5.9675804 -0.0712572 5.8964022
121 1 -5.6208517 3.3600036 -2.9493510
122 1 5.2065263 3.4517912 -0.3800894
123 1 -4.6994522 2.5489583 1.8297431
124 1 -4.0758407 3.0726196 5.0647973
125 1 4.1587591 -5.0896820 -1.1443498
126 1 -4.6963753 -5.7429833 1.1357818
127 1 5.5994192 4.6887008 3.5948264
128 1 5.0988369 -5.3774409 -4.9051267

72
examples/PACKAGES/USER-MISC/edip/in.edip-Si Normal file
View File

@ -0,0 +1,72 @@
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a &
a1 1.0 0.0 0.0 &
a2 0.0 1.0 0.0 &
a3 0.0 0.0 1.0 &
basis 0.0 0.0 0.0 &
basis 0.0 0.5 0.5 &
basis 0.5 0.0 0.5 &
basis 0.5 0.5 0.0 &
basis 0.25 0.25 0.25 &
basis 0.25 0.75 0.75 &
basis 0.75 0.25 0.75 &
basis 0.75 0.75 0.25
region myreg block 0 4 &
0 4 &
0 4
create_box 1 myreg
create_atoms 1 region myreg
mass 1 28.06
group Si type 1
velocity all create $t 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
delete_atoms group del
pair_style edip
pair_coeff * * Si.edip Si
thermo 10
fix 1 all nvt temp $t $t 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 500

72
examples/PACKAGES/USER-MISC/edip/in.edip-Si-multi Normal file
View File

@ -0,0 +1,72 @@
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a &
a1 1.0 0.0 0.0 &
a2 0.0 1.0 0.0 &
a3 0.0 0.0 1.0 &
basis 0.0 0.0 0.0 &
basis 0.0 0.5 0.5 &
basis 0.5 0.0 0.5 &
basis 0.5 0.5 0.0 &
basis 0.25 0.25 0.25 &
basis 0.25 0.75 0.75 &
basis 0.75 0.25 0.75 &
basis 0.75 0.75 0.25
region myreg block 0 4 &
0 4 &
0 4
create_box 1 myreg
create_atoms 1 region myreg
mass 1 28.06
group Si type 1
velocity all create $t 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
delete_atoms group del
pair_style edip/multi
pair_coeff * * Si.edip Si
thermo 10
fix 1 all nvt temp $t $t 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 500

33
examples/PACKAGES/USER-MISC/edip/in.edip-SiC Normal file
View File

@ -0,0 +1,33 @@
# Test of MEAM potential for SiC system
units metal
boundary p p p
atom_style atomic
read_data data.SiC
pair_style edip/multi
pair_coeff * * SiC.edip Si C
mass 1 28.085
mass 2 12.001
neighbor 1.0 bin
neigh_modify delay 1
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all atom 50 dump.meam
#dump 2 all image 10 image.*.jpg element element &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 element Si C
#dump 3 all movie 10 movie.mpg element element &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 element Si C
run 100

167
examples/PACKAGES/USER-MISC/edip/log.4May2017.g++.edip-Si-multi.1 Normal file
View File

@ -0,0 +1,167 @@
LAMMPS (4 May 2017)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style edip/multi
pair_coeff * * Si.edip Si
Reading potential file Si.edip with DATE: 2011-09-15
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 500
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.12138
ghost atom cutoff = 4.12138
binsize = 2.06069, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair edip/multi, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.979 | 2.979 | 2.979 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.5039 -2372.6618 0 -2253.8359 12261.807
10 952.62744 -2316.428 0 -2253.6283 723.08194
20 549.13801 -2289.442 0 -2253.2413 -2444.5204
30 1047.0106 -2321.1523 0 -2252.1305 9013.201
40 663.46141 -2294.2083 0 -2250.4711 2942.5348
50 504.74535 -2282.849 0 -2249.5748 -461.44909
60 1019.2173 -2315.5639 0 -2248.3744 7706.4286
70 844.51195 -2302.5251 0 -2246.8526 3116.8302
80 814.90407 -2299.3372 0 -2245.6166 794.77455
90 1269.5636 -2327.4775 0 -2243.7845 7729.3968
100 977.61563 -2306.1118 0 -2241.6647 2969.9939
110 843.08539 -2295.6547 0 -2240.0763 1393.4039
120 1161.6968 -2314.6587 0 -2238.0766 7398.3492
130 918.19451 -2296.4321 0 -2235.9022 2537.3997
140 881.42548 -2292.2768 0 -2234.1709 1550.3339
150 1231.1005 -2313.1054 0 -2231.9479 8112.7566
160 967.01862 -2293.332 0 -2229.5836 3422.9627
170 833.51248 -2282.7489 0 -2227.8015 43.991459
180 1240.8488 -2307.3633 0 -2225.5632 6557.8651
190 1126.4621 -2297.1922 0 -2222.9328 4289.0067
200 947.59571 -2283.29 0 -2220.822 586.2811
210 1228.153 -2299.4702 0 -2218.5071 5315.0425
220 1215.4104 -2295.9408 0 -2215.8176 4870.3417
230 1112.436 -2286.7552 0 -2213.4204 2527.1879
240 1300.081 -2296.6013 0 -2210.8965 5738.3708
250 1192.5738 -2286.8463 0 -2208.2286 4076.49
260 1004.7055 -2272.1753 0 -2205.9424 359.37589
270 1241.2018 -2285.3632 0 -2203.5399 4160.5763
280 1360.1974 -2290.325 0 -2200.6572 5802.3902
290 1151.9365 -2273.9467 0 -2198.008 1418.8887
300 1174.3518 -2273.0089 0 -2195.5925 1998.229
310 1329.2727 -2280.5049 0 -2192.8757 4721.7297
320 1284.4414 -2274.7519 0 -2190.0781 2985.4674
330 1328.3761 -2274.9545 0 -2187.3844 4543.2109
340 1446.3847 -2279.8693 0 -2184.5198 6254.4059
350 1366.2165 -2271.7475 0 -2181.6828 3637.8335
360 1358.9609 -2268.5982 0 -2179.0118 3049.5798
370 1552.208 -2278.4802 0 -2176.1545 6334.0058
380 1562.5295 -2276.1793 0 -2173.1732 5787.5547
390 1415.5498 -2263.7824 0 -2170.4655 3438.5766
400 1323.1568 -2255.1641 0 -2167.938 2427.2294
410 1260.7186 -2248.5373 0 -2165.4273 1208.6299
420 1282.1118 -2247.3718 0 -2162.8516 462.65374
430 1451.944 -2255.7551 0 -2160.0391 2037.8025
440 1568.9415 -2260.417 0 -2156.9882 3531.1602
450 1565.8262 -2257.2396 0 -2154.0162 2586.7886
460 1677.7143 -2261.7214 0 -2151.122 4112.9756
470 1762.9071 -2264.4244 0 -2148.2089 5053.2139
480 1704.5898 -2257.8678 0 -2145.4967 4077.4626
490 1731.2619 -2257.1048 0 -2142.9753 4710.5263
500 1723.9777 -2254.161 0 -2140.5118 4760.7295
Loop time of 0.679564 on 1 procs for 500 steps with 511 atoms
Performance: 63.570 ns/day, 0.378 hours/ns, 735.765 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.65181 | 0.65181 | 0.65181 | 0.0 | 95.92
Neigh | 0.013857 | 0.013857 | 0.013857 | 0.0 | 2.04
Comm | 0.0033884 | 0.0033884 | 0.0033884 | 0.0 | 0.50
Output | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.10
Modify | 0.0083694 | 0.0083694 | 0.0083694 | 0.0 | 1.23
Other | | 0.001432 | | | 0.21
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 845 ave 845 max 845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 7902 ave 7902 max 7902 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7902
Ave neighs/atom = 15.4638
Neighbor list builds = 19
Dangerous builds = 0
Total wall time: 0:00:00

167
examples/PACKAGES/USER-MISC/edip/log.4May2017.g++.edip-Si-multi.4 Normal file
View File

@ -0,0 +1,167 @@
LAMMPS (4 May 2017)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 2 by 2 MPI processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style edip/multi
pair_coeff * * Si.edip Si
Reading potential file Si.edip with DATE: 2011-09-15
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 500
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.12138
ghost atom cutoff = 4.12138
binsize = 2.06069, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair edip/multi, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.955 | 2.955 | 2.955 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.3816 -2372.6618 0 -2253.844 12260.967
10 938.75954 -2315.5185 0 -2253.6329 558.21646
20 534.27233 -2288.4721 0 -2253.2514 -2710.768
30 1043.7796 -2320.9485 0 -2252.1398 8679.4381
40 658.0916 -2293.8597 0 -2250.4765 2165.3742
50 517.93009 -2283.7238 0 -2249.5805 -1124.9373
60 1063.3594 -2318.4409 0 -2248.3414 7277.8526
70 868.14006 -2304.0134 0 -2246.7832 2050.2848
80 826.37805 -2300.0187 0 -2245.5416 91.099408
90 1289.6772 -2328.7151 0 -2243.6961 8180.7423
100 976.36208 -2305.9371 0 -2241.5727 3614.0499
110 810.81713 -2293.4705 0 -2240.0193 1359.368
120 1165.707 -2314.9026 0 -2238.056 7336.45
130 929.81245 -2297.139 0 -2235.8432 2793.8451
140 804.47874 -2287.2074 0 -2234.174 704.92455
150 1182.4141 -2310.0266 0 -2232.0787 7822.2337
160 979.92391 -2294.2969 0 -2229.6977 3206.7458
170 830.14748 -2282.6079 0 -2227.8824 -296.87377
180 1271.1133 -2309.4274 0 -2225.6322 7199.614
190 1209.6006 -2302.6407 0 -2222.9006 5528.3784
200 954.67693 -2283.6621 0 -2220.7273 47.02795
210 1260.814 -2301.5582 0 -2218.442 4829.788
220 1274.9954 -2299.7285 0 -2215.6774 5518.0597
230 1048.0074 -2282.398 0 -2213.3106 1754.4144
240 1261.7072 -2294.1108 0 -2210.9356 5233.2712
250 1272.6178 -2292.0793 0 -2208.1849 4795.9325
260 989.14205 -2271.0278 0 -2205.8209 -820.1828
270 1212.0445 -2283.4212 0 -2203.52 3395.8634
280 1391.9572 -2292.3809 0 -2200.6194 6666.2451
290 1093.1204 -2270.0421 0 -2197.9807 206.94523
300 1159.4831 -2272.102 0 -2195.6657 778.53806
310 1407.3528 -2285.6228 0 -2192.8463 5223.048
320 1236.7163 -2271.5389 0 -2190.0113 1865.3943
330 1258.8275 -2270.4611 0 -2187.4758 2333.3209
340 1507.9519 -2283.9906 0 -2184.5824 6775.5456
350 1366.5116 -2271.7287 0 -2181.6446 3432.115
360 1305.2829 -2265.1092 0 -2179.0614 1498.4073
370 1581.4335 -2280.4645 0 -2176.2122 6518.5597
380 1589.5319 -2277.9428 0 -2173.1567 6334.6506
390 1402.6781 -2262.9323 0 -2170.464 3278.3038
400 1374.9587 -2258.5717 0 -2167.9307 3608.7284
410 1295.7416 -2250.7752 0 -2165.3565 1877.5222
420 1278.6727 -2247.1099 0 -2162.8164 1599.4181
430 1508.1328 -2259.4245 0 -2160.0044 4300.2224
440 1624.2957 -2263.9806 0 -2156.9026 4432.625
450 1597.3356 -2259.263 0 -2153.9624 3370.3816
460 1772.0922 -2267.9106 0 -2151.0895 5788.3214
470 1806.4047 -2267.304 0 -2148.221 5950.1166
480 1593.0406 -2250.7469 0 -2145.7294 2518.0576
490 1660.9767 -2252.894 0 -2143.398 4282.1643
500 1714.283 -2253.9295 0 -2140.9194 5740.0247
Loop time of 0.205398 on 4 procs for 500 steps with 511 atoms
Performance: 210.324 ns/day, 0.114 hours/ns, 2434.304 timesteps/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.16285 | 0.1688 | 0.17446 | 1.1 | 82.18
Neigh | 0.0035172 | 0.0036234 | 0.0038214 | 0.2 | 1.76
Comm | 0.018727 | 0.024851 | 0.030996 | 2.9 | 12.10
Output | 0.0013061 | 0.0014012 | 0.0015635 | 0.3 | 0.68
Modify | 0.0046582 | 0.0048603 | 0.0050988 | 0.2 | 2.37
Other | | 0.001861 | | | 0.91
Nlocal: 127.75 ave 131 max 124 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 433.75 ave 441 max 426 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1979.5 ave 2040 max 1895 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 7918
Ave neighs/atom = 15.4951
Neighbor list builds = 19
Dangerous builds = 0
Total wall time: 0:00:00

167
examples/PACKAGES/USER-MISC/edip/log.4May2017.g++.edip-Si.1 Normal file
View File

@ -0,0 +1,167 @@
LAMMPS (4 May 2017)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style edip
pair_coeff * * Si.edip Si
Reading potential file Si.edip with DATE: 2011-09-15
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 500
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.12138
ghost atom cutoff = 4.12138
binsize = 2.06069, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair edip, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.979 | 2.979 | 2.979 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.5039 -2372.6618 0 -2253.8359 12261.807
10 952.62744 -2316.428 0 -2253.6283 723.08283
20 549.138 -2289.442 0 -2253.2413 -2444.5194
30 1047.0106 -2321.1522 0 -2252.1305 9013.2015
40 663.46143 -2294.2083 0 -2250.4711 2942.5358
50 504.74533 -2282.849 0 -2249.5748 -461.44817
60 1019.2173 -2315.5639 0 -2248.3744 7706.429
70 844.51197 -2302.5251 0 -2246.8526 3116.8313
80 814.90406 -2299.3372 0 -2245.6165 794.77536
90 1269.5635 -2327.4775 0 -2243.7845 7729.3971
100 977.61566 -2306.1118 0 -2241.6647 2969.9952
110 843.08538 -2295.6547 0 -2240.0763 1393.4046
120 1161.6968 -2314.6587 0 -2238.0766 7398.3495
130 918.19453 -2296.4321 0 -2235.9022 2537.4011
140 881.42546 -2292.2768 0 -2234.1709 1550.3345
150 1231.1005 -2313.1054 0 -2231.9479 8112.7568
160 967.01865 -2293.332 0 -2229.5836 3422.964
170 833.51246 -2282.7489 0 -2227.8015 43.99251
180 1240.8487 -2307.3633 0 -2225.5632 6557.8652
190 1126.4621 -2297.1922 0 -2222.9328 4289.0083
200 947.5957 -2283.29 0 -2220.8219 586.28203
210 1228.153 -2299.4702 0 -2218.5071 5315.0427
220 1215.4104 -2295.9407 0 -2215.8176 4870.343
230 1112.436 -2286.7552 0 -2213.4204 2527.1887
240 1300.081 -2296.6013 0 -2210.8965 5738.3711
250 1192.5739 -2286.8463 0 -2208.2286 4076.4913
260 1004.7055 -2272.1753 0 -2205.9424 359.3769
270 1241.2018 -2285.3632 0 -2203.5399 4160.5764
280 1360.1974 -2290.325 0 -2200.6572 5802.3912
290 1151.9366 -2273.9467 0 -2198.008 1418.8905
300 1174.3518 -2273.0089 0 -2195.5925 1998.2297
310 1329.2726 -2280.5049 0 -2192.8757 4721.7304
320 1284.4414 -2274.7519 0 -2190.0781 2985.4687
330 1328.3761 -2274.9545 0 -2187.3844 4543.2115
340 1446.3847 -2279.8693 0 -2184.5198 6254.4071
350 1366.2165 -2271.7475 0 -2181.6828 3637.8351
360 1358.9609 -2268.5982 0 -2179.0118 3049.5811
370 1552.2079 -2278.4802 0 -2176.1545 6334.0061
380 1562.5295 -2276.1793 0 -2173.1731 5787.5565
390 1415.5498 -2263.7823 0 -2170.4655 3438.5782
400 1323.1568 -2255.1641 0 -2167.938 2427.2311
410 1260.7186 -2248.5373 0 -2165.4273 1208.6316
420 1282.1118 -2247.3718 0 -2162.8516 462.65508
430 1451.9439 -2255.7551 0 -2160.0391 2037.8027
440 1568.9415 -2260.417 0 -2156.9882 3531.1613
450 1565.8261 -2257.2396 0 -2154.0161 2586.7896
460 1677.7143 -2261.7214 0 -2151.122 4112.976
470 1762.9071 -2264.4244 0 -2148.2089 5053.2148
480 1704.5898 -2257.8678 0 -2145.4966 4077.4649
490 1731.2619 -2257.1048 0 -2142.9753 4710.5276
500 1723.9777 -2254.161 0 -2140.5118 4760.7316
Loop time of 0.312472 on 1 procs for 500 steps with 511 atoms
Performance: 138.252 ns/day, 0.174 hours/ns, 1600.143 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.28525 | 0.28525 | 0.28525 | 0.0 | 91.29
Neigh | 0.013753 | 0.013753 | 0.013753 | 0.0 | 4.40
Comm | 0.0033333 | 0.0033333 | 0.0033333 | 0.0 | 1.07
Output | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.23
Modify | 0.008044 | 0.008044 | 0.008044 | 0.0 | 2.57
Other | | 0.001385 | | | 0.44
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 845 ave 845 max 845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 7902 ave 7902 max 7902 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7902
Ave neighs/atom = 15.4638
Neighbor list builds = 19
Dangerous builds = 0
Total wall time: 0:00:00

167
examples/PACKAGES/USER-MISC/edip/log.4May2017.g++.edip-Si.4 Normal file
View File

@ -0,0 +1,167 @@
LAMMPS (4 May 2017)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 2 by 2 MPI processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style edip
pair_coeff * * Si.edip Si
Reading potential file Si.edip with DATE: 2011-09-15
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 500
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.12138
ghost atom cutoff = 4.12138
binsize = 2.06069, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair edip, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.955 | 2.955 | 2.955 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.3816 -2372.6618 0 -2253.8439 12260.967
10 938.75954 -2315.5185 0 -2253.6329 558.21736
20 534.27232 -2288.4721 0 -2253.2514 -2710.767
30 1043.7796 -2320.9485 0 -2252.1398 8679.4385
40 658.09162 -2293.8597 0 -2250.4765 2165.3752
50 517.93008 -2283.7238 0 -2249.5805 -1124.9362
60 1063.3594 -2318.4409 0 -2248.3414 7277.853
70 868.14007 -2304.0133 0 -2246.7832 2050.2859
80 826.37803 -2300.0187 0 -2245.5416 91.100098
90 1289.6772 -2328.7151 0 -2243.6961 8180.7427
100 976.36211 -2305.9371 0 -2241.5727 3614.0511
110 810.81711 -2293.4705 0 -2240.0193 1359.3687
120 1165.707 -2314.9026 0 -2238.056 7336.4505
130 929.81248 -2297.139 0 -2235.8432 2793.8463
140 804.47872 -2287.2074 0 -2234.174 704.92524
150 1182.414 -2310.0266 0 -2232.0787 7822.2339
160 979.92395 -2294.2969 0 -2229.6977 3206.7474
170 830.14746 -2282.6079 0 -2227.8824 -296.87288
180 1271.1133 -2309.4274 0 -2225.6322 7199.614
190 1209.6006 -2302.6407 0 -2222.9006 5528.3799
200 954.67692 -2283.6621 0 -2220.7272 47.02925
210 1260.814 -2301.5582 0 -2218.442 4829.7879
220 1274.9954 -2299.7285 0 -2215.6774 5518.0611
230 1048.0074 -2282.398 0 -2213.3106 1754.4157
240 1261.7071 -2294.1107 0 -2210.9356 5233.2714
250 1272.6179 -2292.0793 0 -2208.1849 4795.934
260 989.14207 -2271.0278 0 -2205.8209 -820.18098
270 1212.0444 -2283.4212 0 -2203.52 3395.8631
280 1391.9572 -2292.3809 0 -2200.6194 6666.2464
290 1093.1205 -2270.0421 0 -2197.9807 206.94752
300 1159.483 -2272.102 0 -2195.6657 778.53823
310 1407.3528 -2285.6227 0 -2192.8463 5223.0487
320 1236.7164 -2271.5389 0 -2190.0112 1865.3963
330 1258.8275 -2270.4611 0 -2187.4758 2333.321
340 1507.9519 -2283.9906 0 -2184.5824 6775.546
350 1366.5116 -2271.7287 0 -2181.6446 3432.1175
360 1305.2828 -2265.1091 0 -2179.0614 1498.4079
370 1581.4334 -2280.4645 0 -2176.2122 6518.5598
380 1589.5319 -2277.9428 0 -2173.1566 6334.6527
390 1402.6782 -2262.9323 0 -2170.464 3278.3048
400 1374.9587 -2258.5717 0 -2167.9307 3608.7293
410 1295.7416 -2250.7752 0 -2165.3565 1877.5245
420 1278.6727 -2247.1099 0 -2162.8164 1599.4189
430 1508.1328 -2259.4245 0 -2160.0044 4300.2235
440 1624.2957 -2263.9806 0 -2156.9026 4432.6267
450 1597.3356 -2259.263 0 -2153.9623 3370.3829
460 1772.0921 -2267.9105 0 -2151.0895 5788.3219
470 1806.4047 -2267.304 0 -2148.221 5950.1188
480 1593.0406 -2250.7469 0 -2145.7294 2518.0601
490 1660.9766 -2252.894 0 -2143.398 4282.1654
500 1714.2831 -2253.9295 0 -2140.9194 5740.0268
Loop time of 0.109584 on 4 procs for 500 steps with 511 atoms
Performance: 394.220 ns/day, 0.061 hours/ns, 4562.726 timesteps/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.074678 | 0.077817 | 0.084705 | 1.4 | 71.01
Neigh | 0.0036662 | 0.0037943 | 0.0039661 | 0.2 | 3.46
Comm | 0.013665 | 0.020312 | 0.023178 | 2.7 | 18.54
Output | 0.0010247 | 0.0010931 | 0.0012922 | 0.3 | 1.00
Modify | 0.0043213 | 0.0047521 | 0.0051889 | 0.6 | 4.34
Other | | 0.001814 | | | 1.66
Nlocal: 127.75 ave 131 max 124 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 433.75 ave 441 max 426 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1979.5 ave 2040 max 1895 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 7918
Ave neighs/atom = 15.4951
Neighbor list builds = 19
Dangerous builds = 0
Total wall time: 0:00:00

92
examples/PACKAGES/USER-MISC/edip/log.4May2017.g++.edip-SiC.1 Normal file
View File

@ -0,0 +1,92 @@
LAMMPS (4 May 2017)
using 1 OpenMP thread(s) per MPI task
# Test of MEAM potential for SiC system
units metal
boundary p p p
atom_style atomic
read_data data.SiC
orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
1 by 1 by 1 MPI processor grid
reading atoms ...
128 atoms
pair_style edip/multi
pair_coeff * * SiC.edip Si C
Reading potential file SiC.edip with DATE: 2017-05-16
mass 1 28.085
mass 2 12.001
neighbor 1.0 bin
neigh_modify delay 1
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all atom 50 dump.meam
#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 element Si C
#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 element Si C
run 100
Neighbor list info ...
update every 1 steps, delay 1 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.94159
ghost atom cutoff = 3.94159
binsize = 1.97079, bins = 7 7 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair edip/multi, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.692 | 2.692 | 2.692 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -563.61621 0 -563.61621 -726147.34
10 4224.3601 -633.24829 0 -563.90103 -312355.55
20 4528.5661 -638.15183 0 -563.81071 -20091.291
30 4817.3654 -642.92111 0 -563.83905 106625.5
40 4619.4324 -639.6884 0 -563.85562 107180.42
50 4783.0025 -642.26961 0 -563.75166 75134.335
60 4525.145 -638.06177 0 -563.77681 71591.713
70 4685.2578 -640.72377 0 -563.8104 63956.042
80 4621.8393 -639.75912 0 -563.88682 18177.383
90 4834.7702 -643.34582 0 -563.97805 15282.823
100 4424.0589 -636.60208 0 -563.97656 47963.501
Loop time of 0.0552888 on 1 procs for 100 steps with 128 atoms
Performance: 156.270 ns/day, 0.154 hours/ns, 1808.685 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.051872 | 0.051872 | 0.051872 | 0.0 | 93.82
Neigh | 0.0023525 | 0.0023525 | 0.0023525 | 0.0 | 4.25
Comm | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.82
Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.27
Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.45
Other | | 0.0002165 | | | 0.39
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 473 ave 473 max 473 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2376
Ave neighs/atom = 18.5625
Neighbor list builds = 11
Dangerous builds = 0
Total wall time: 0:00:00

92
examples/PACKAGES/USER-MISC/edip/log.4May2017.g++.edip-SiC.4 Normal file
View File

@ -0,0 +1,92 @@
LAMMPS (4 May 2017)
using 1 OpenMP thread(s) per MPI task
# Test of MEAM potential for SiC system
units metal
boundary p p p
atom_style atomic
read_data data.SiC
orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
1 by 2 by 2 MPI processor grid
reading atoms ...
128 atoms
pair_style edip/multi
pair_coeff * * SiC.edip Si C
Reading potential file SiC.edip with DATE: 2017-05-16
mass 1 28.085
mass 2 12.001
neighbor 1.0 bin
neigh_modify delay 1
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all atom 50 dump.meam
#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 element Si C
#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 element Si C
run 100
Neighbor list info ...
update every 1 steps, delay 1 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.94159
ghost atom cutoff = 3.94159
binsize = 1.97079, bins = 7 7 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair edip/multi, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.686 | 2.686 | 2.686 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -563.61621 0 -563.61621 -726147.34
10 4224.3601 -633.24829 0 -563.90103 -312355.55
20 4528.5661 -638.15183 0 -563.81071 -20091.291
30 4817.3654 -642.92111 0 -563.83905 106625.5
40 4619.4324 -639.6884 0 -563.85562 107180.42
50 4783.0025 -642.26961 0 -563.75166 75134.335
60 4525.145 -638.06177 0 -563.77681 71591.713
70 4685.2578 -640.72377 0 -563.8104 63956.042
80 4621.8393 -639.75912 0 -563.88682 18177.383
90 4834.7702 -643.34582 0 -563.97805 15282.823
100 4424.0589 -636.60208 0 -563.97656 47963.501
Loop time of 0.020755 on 4 procs for 100 steps with 128 atoms
Performance: 416.285 ns/day, 0.058 hours/ns, 4818.118 timesteps/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.011816 | 0.013825 | 0.016871 | 1.6 | 66.61
Neigh | 0.00061321 | 0.00066817 | 0.00074816 | 0.0 | 3.22
Comm | 0.0023363 | 0.0054012 | 0.0075014 | 2.7 | 26.02
Output | 0.00020909 | 0.00022268 | 0.00025558 | 0.0 | 1.07
Modify | 8.3208e-05 | 9.346e-05 | 0.00010395 | 0.0 | 0.45
Other | | 0.0005446 | | | 2.62
Nlocal: 32 ave 36 max 25 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost: 262.75 ave 273 max 255 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 594 ave 687 max 453 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Total # of neighbors = 2376
Ave neighs/atom = 18.5625
Neighbor list builds = 11
Dangerous builds = 0
Total wall time: 0:00:00

28
examples/PACKAGES/USER-MISC/ees/Data_region Normal file
View File

@ -0,0 +1,28 @@
3 atoms
1 atom types
3 ellipsoids
0 60 xlo xhi
0 60 zlo zhi
0 60 ylo yhi
Atoms
atom-ID atom-type ellipsoidflag density x y z
1 1 1 1 10 30 30
2 1 1 1 30 10 30
3 1 1 1 30 30 10
Ellipsoids
atom-ID shapex shapey shapez quatw quati quatj quatk
1 14 6 8 0.89453 0.44700 0 0
2 14 6 8 0.25755 0 0.96626 0
3 14 6 8 0.95009 0 0 0.31197
Velocities
1 1.3 0 0 0 0 50
2 0 .5 0 .1 3 10
3 0 0 .9 .5 61 1

22
examples/PACKAGES/USER-MISC/ees/Data_wall Normal file
View File

@ -0,0 +1,22 @@
1 atoms
1 atom types
1 ellipsoids
0 60 xlo xhi
0 60 zlo zhi
0 60 ylo yhi
Atoms
atom-ID atom-type ellipsoidflag density x y z
1 1 1 1 30 30 50
Ellipsoids
atom-ID shapex shapey shapez quatw quati quatj quatk
1 14 6 8 0.44700 0 0.89453 0
Velocities
1 0 0 1 1 3 5

13
examples/PACKAGES/USER-MISC/ees/README Normal file
View File

@ -0,0 +1,13 @@
Here one may find simple examples showing how "fix wall/ess" and "fix wall/region/ess" work.
--in.fix_wall_region:
This input uses "Data_region" to setup a system of three particles colliding with a
cubic region which its walls interact with particle with EES potential. To find out details
of how to set parameters of "fix wall/region/ees" see documentation.
--in.fix_wall
This input uses "Data_wall" to confine a ellipsoidal particle between two EES walls.
For more details lookup LAMMPS's documentation under "fix wall/ess" command.

30
examples/PACKAGES/USER-MISC/ees/in.fix_wall Normal file
View File

@ -0,0 +1,30 @@
units lj
atom_style ellipsoid
boundary p p f
read_data Data_wall
#------------------------------------#
pair_style resquared 1
pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
#------------------------------------#
timestep 0.0002
#------------------------------------#
compute temp all temp/asphere
thermo_modify temp temp
fix EES_substrate all wall/ees zhi EDGE 10 1 10 zlo EDGE 10 1 10
#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#
thermo_style custom step temp press etotal f_EES_substrate f_EES_substrate[1]
fix NVE all nve/asphere
#------------------------------------#
compute qw all property/atom quatw
compute qi all property/atom quati
compute qj all property/atom quatj
compute qk all property/atom quatk
#------------------------------------#
thermo 500
#dump 1 all custom 1000 dump_substrate id type x y z c_qw c_qi c_qj c_qk
run 40000

29
examples/PACKAGES/USER-MISC/ees/in.fix_wall_region Normal file
View File

@ -0,0 +1,29 @@
units lj
atom_style ellipsoid
boundary p p p
read_data Data_region
#------------------------------------#
region the_wall block 20. 40. 20. 40. 20. 40. side out
#------------------------------------#
pair_style resquared 1
pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
#------------------------------------#
timestep 0.0005
#------------------------------------#
fix EES_block all wall/region/ees the_wall 10. 1. 20
#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#
thermo_style custom step temp press etotal f_EES_block[1] f_EES_block[3]
fix NVE all nve/asphere
#------------------------------------#
compute qw all property/atom quatw
compute qi all property/atom quati
compute qj all property/atom quatj
compute qk all property/atom quatk
#------------------------------------#
thermo 500
#dump 1 all custom 1000 dump_region id type x y z c_qw c_qi c_qj c_qk
run 50000

162
examples/PACKAGES/USER-MISC/ees/log.23Jun17.fix_wall.g++.1 Normal file
View File

@ -0,0 +1,162 @@
LAMMPS (23 Jun 2017)
using 1 OpenMP thread(s) per MPI task
units lj
atom_style ellipsoid
boundary p p f
read_data Data_wall
orthogonal box = (0 0 0) to (60 60 60)
1 by 1 by 1 MPI processor grid
reading atoms ...
1 atoms
1 ellipsoids
reading velocities ...
1 velocities
#------------------------------------#
pair_style resquared 1
pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
#------------------------------------#
timestep 0.0002
#------------------------------------#
compute temp all temp/asphere
thermo_modify temp temp
fix EES_substrate all wall/ees zhi EDGE 10 1 10 zlo EDGE 10 1 10
#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#
thermo_style custom step temp press etotal f_EES_substrate f_EES_substrate[1]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705)
fix NVE all nve/asphere
#------------------------------------#
compute qw all property/atom quatw
compute qi all property/atom quati
compute qj all property/atom quatj
compute qk all property/atom quatk
#------------------------------------#
thermo 500
#dump 1 all custom 1000 dump_substrate id type x y z c_qw c_qi c_qj c_qk
run 40000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65, bins = 93 93 93
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair resquared, 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) = 7.95 | 7.95 | 7.95 Mbytes
Step Temp Press TotEng f_EES_substrate f_EES_substrate[1]
0 0 0.00054301475 0 0 0
500 0 0.00054301501 0 -0.002011167 -0.00089853601
1000 0 0.0005430153 0 -0.0021039425 -0.00095953758
1500 0 0.00054301561 0 -0.0022030914 -0.0010262478
2000 0 0.00054301593 0 -0.002309218 -0.0010993652
2500 0 0.00054301628 0 -0.0024230015 -0.0011796956
3000 0 0.00054301666 0 -0.0025452078 -0.0012681725
3500 0 0.00054301707 0 -0.0026767034 -0.0013658817
4000 0 0.00054301751 0 -0.0028184722 -0.0014740918
4500 0 0.00054301798 0 -0.0029716352 -0.0015942917
5000 0 0.00054301849 0 -0.0031374752 -0.0017282378
5500 0 0.00054301905 0 -0.0033174662 -0.0018780129
6000 0 0.00054301965 0 -0.0035133093 -0.0020461007
6500 0 0.00054302031 0 -0.0037269778 -0.0022354811
7000 0 0.00054302103 0 -0.0039607721 -0.0024497521
7500 0 0.00054302182 0 -0.0042173892 -0.0026932881
8000 0 0.0005430227 0 -0.0045000102 -0.0029714471
8500 0 0.00054302366 0 -0.0048124114 -0.003290844
9000 0 0.00054302473 0 -0.0051591071 -0.0036597154
9500 0 0.00054302592 0 -0.0055455349 -0.0040884113
10000 0 0.00054302726 0 -0.0059782985 -0.0045900652
10500 0 0.00054302876 0 -0.0064654891 -0.0051815166
11000 0 0.00054303046 0 -0.0070171161 -0.0058845936
11500 0 0.0005430324 0 -0.0076456899 -0.0067279075
12000 0 0.00054303463 0 -0.0083670175 -0.0077493697
12500 0 0.00054303721 0 -0.0092012967 -0.0089996821
13000 0 0.00054304021 0 -0.010174616 -0.010546991
13500 0 0.00054304375 0 -0.011320967 -0.012482357
14000 0 0.00054304796 0 -0.012684757 -0.01492338
14500 0 0.00054305301 0 -0.014323176 -0.01800425
15000 0 0.00054305913 0 -0.016305242 -0.021804766
15500 0 0.0005430665 0 -0.018693849 -0.026019991
16000 0 0.00054307501 0 -0.021450982 -0.028460977
16500 0 0.0005430828 0 -0.023974925 -0.017549988
17000 0 0.00054307849 0 -0.022577692 0.07296284
17500 0 0.00054298744 0 0.0069237358 0.72962844
18000 0 0.00054212125 0 0.28756839 7.5171061
18500 0 0.00052809177 0 4.8331004 159.56814
19000 0 0.00019717774 0 112.04947 5692.3379
19500 0 0.00051978321 0 7.5250598 262.38764
20000 0 0.00054179603 0 0.39293697 10.289153
20500 0 0.00054296932 0 0.01279406 0.89377639
21000 0 0.00054308425 0 -0.02444466 0.081890707
21500 0 0.0005430907 0 -0.026532401 -0.021386086
22000 0 0.00054308271 0 -0.023944983 -0.032642459
22500 0 0.00054307381 0 -0.02106205 -0.029524272
23000 0 0.00054306612 0 -0.018569361 -0.024753431
23500 0 0.00054305976 0 -0.01650866 -0.020566675
24000 0 0.00054305452 0 -0.014811253 -0.017216347
24500 0 0.00054305017 0 -0.013402896 -0.014581066
25000 0 0.00054304653 0 -0.012222687 -0.01250069
25500 0 0.00054304345 0 -0.011223677 -0.0108418
26000 0 0.00054304081 0 -0.010370111 -0.0095034766
26500 0 0.00054303854 0 -0.0096346546 -0.0084112161
27000 0 0.00054303657 0 -0.0089962072 -0.0075100751
27500 0 0.00054303485 0 -0.0084382935 -0.0067592209
28000 0 0.00054303334 0 -0.0079478992 -0.0061279726
28500 0 0.000543032 0 -0.0075146283 -0.0055930001
29000 0 0.00054303081 0 -0.0071300893 -0.0051363504
29500 0 0.00054302976 0 -0.0067874426 -0.00474405
30000 0 0.00054302881 0 -0.0064810641 -0.0044051051
30500 0 0.00054302796 0 -0.0062062911 -0.0041107799
31000 0 0.0005430272 0 -0.0059592289 -0.0038540677
31500 0 0.00054302651 0 -0.0057366023 -0.0036293011
32000 0 0.00054302589 0 -0.0055356393 -0.0034318592
32500 0 0.00054302533 0 -0.0053539804 -0.0032579475
33000 0 0.00054302482 0 -0.0051896066 -0.0031044289
33500 0 0.00054302436 0 -0.0050407818 -0.0029686945
34000 0 0.00054302395 0 -0.0049060063 -0.002848562
34500 0 0.00054302357 0 -0.0047839795 -0.002742197
35000 0 0.00054302323 0 -0.0046735688 -0.0026480503
35500 0 0.00054302292 0 -0.0045737849 -0.0025648085
36000 0 0.00054302264 0 -0.0044837605 -0.0024913535
36500 0 0.00054302239 0 -0.0044027327 -0.0024267309
37000 0 0.00054302217 0 -0.0043300292 -0.0023701236
37500 0 0.00054302197 0 -0.0042650554 -0.0023208304
38000 0 0.00054302179 0 -0.0042072838 -0.0022782486
38500 0 0.00054302163 0 -0.0041562461 -0.0022418592
39000 0 0.0005430215 0 -0.0041115244 -0.0022112152
39500 0 0.00054302138 0 -0.0040727453 -0.0021859312
40000 0 0.00054302127 0 -0.0040395743 -0.0021656748
Loop time of 0.111517 on 1 procs for 40000 steps with 1 atoms
Performance: 6198147.516 tau/day, 358689.092 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0082421 | 0.0082421 | 0.0082421 | 0.0 | 7.39
Neigh | 0.021163 | 0.021163 | 0.021163 | 0.0 | 18.98
Comm | 0.045411 | 0.045411 | 0.045411 | 0.0 | 40.72
Output | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 1.11
Modify | 0.022813 | 0.022813 | 0.022813 | 0.0 | 20.46
Other | | 0.01265 | | | 11.35
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 33
Dangerous builds = 0
Total wall time: 0:00:00

162
examples/PACKAGES/USER-MISC/ees/log.23Jun17.fix_wall.g++.4 Normal file
View File

@ -0,0 +1,162 @@
LAMMPS (23 Jun 2017)
using 1 OpenMP thread(s) per MPI task
units lj
atom_style ellipsoid
boundary p p f
read_data Data_wall
orthogonal box = (0 0 0) to (60 60 60)
1 by 2 by 2 MPI processor grid
reading atoms ...
1 atoms
1 ellipsoids
reading velocities ...
1 velocities
#------------------------------------#
pair_style resquared 1
pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
#------------------------------------#
timestep 0.0002
#------------------------------------#
compute temp all temp/asphere
thermo_modify temp temp
fix EES_substrate all wall/ees zhi EDGE 10 1 10 zlo EDGE 10 1 10
#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#
thermo_style custom step temp press etotal f_EES_substrate f_EES_substrate[1]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705)
fix NVE all nve/asphere
#------------------------------------#
compute qw all property/atom quatw
compute qi all property/atom quati
compute qj all property/atom quatj
compute qk all property/atom quatk
#------------------------------------#
thermo 500
#dump 1 all custom 1000 dump_substrate id type x y z c_qw c_qi c_qj c_qk
run 40000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65, bins = 93 93 93
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair resquared, 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) = 5.128 | 5.41 | 5.753 Mbytes
Step Temp Press TotEng f_EES_substrate f_EES_substrate[1]
0 0 0.00054301475 0 0 0
500 0 0.00054301501 0 -0.002011167 -0.00089853601
1000 0 0.0005430153 0 -0.0021039425 -0.00095953758
1500 0 0.00054301561 0 -0.0022030914 -0.0010262478
2000 0 0.00054301593 0 -0.002309218 -0.0010993652
2500 0 0.00054301628 0 -0.0024230015 -0.0011796956
3000 0 0.00054301666 0 -0.0025452078 -0.0012681725
3500 0 0.00054301707 0 -0.0026767034 -0.0013658817
4000 0 0.00054301751 0 -0.0028184722 -0.0014740918
4500 0 0.00054301798 0 -0.0029716352 -0.0015942917
5000 0 0.00054301849 0 -0.0031374752 -0.0017282378
5500 0 0.00054301905 0 -0.0033174662 -0.0018780129
6000 0 0.00054301965 0 -0.0035133093 -0.0020461007
6500 0 0.00054302031 0 -0.0037269778 -0.0022354811
7000 0 0.00054302103 0 -0.0039607721 -0.0024497521
7500 0 0.00054302182 0 -0.0042173892 -0.0026932881
8000 0 0.0005430227 0 -0.0045000102 -0.0029714471
8500 0 0.00054302366 0 -0.0048124114 -0.003290844
9000 0 0.00054302473 0 -0.0051591071 -0.0036597154
9500 0 0.00054302592 0 -0.0055455349 -0.0040884113
10000 0 0.00054302726 0 -0.0059782985 -0.0045900652
10500 0 0.00054302876 0 -0.0064654891 -0.0051815166
11000 0 0.00054303046 0 -0.0070171161 -0.0058845936
11500 0 0.0005430324 0 -0.0076456899 -0.0067279075
12000 0 0.00054303463 0 -0.0083670175 -0.0077493697
12500 0 0.00054303721 0 -0.0092012967 -0.0089996821
13000 0 0.00054304021 0 -0.010174616 -0.010546991
13500 0 0.00054304375 0 -0.011320967 -0.012482357
14000 0 0.00054304796 0 -0.012684757 -0.01492338
14500 0 0.00054305301 0 -0.014323176 -0.01800425
15000 0 0.00054305913 0 -0.016305242 -0.021804766
15500 0 0.0005430665 0 -0.018693849 -0.026019991
16000 0 0.00054307501 0 -0.021450982 -0.028460977
16500 0 0.0005430828 0 -0.023974925 -0.017549988
17000 0 0.00054307849 0 -0.022577692 0.07296284
17500 0 0.00054298744 0 0.0069237358 0.72962844
18000 0 0.00054212125 0 0.28756839 7.5171061
18500 0 0.00052809177 0 4.8331004 159.56814
19000 0 0.00019717774 0 112.04947 5692.3379
19500 0 0.00051978321 0 7.5250598 262.38764
20000 0 0.00054179603 0 0.39293697 10.289153
20500 0 0.00054296932 0 0.01279406 0.89377639
21000 0 0.00054308425 0 -0.02444466 0.081890707
21500 0 0.0005430907 0 -0.026532401 -0.021386086
22000 0 0.00054308271 0 -0.023944983 -0.032642459
22500 0 0.00054307381 0 -0.02106205 -0.029524272
23000 0 0.00054306612 0 -0.018569361 -0.024753431
23500 0 0.00054305976 0 -0.01650866 -0.020566675
24000 0 0.00054305452 0 -0.014811253 -0.017216347
24500 0 0.00054305017 0 -0.013402896 -0.014581066
25000 0 0.00054304653 0 -0.012222687 -0.01250069
25500 0 0.00054304345 0 -0.011223677 -0.0108418
26000 0 0.00054304081 0 -0.010370111 -0.0095034766
26500 0 0.00054303854 0 -0.0096346546 -0.0084112161
27000 0 0.00054303657 0 -0.0089962072 -0.0075100751
27500 0 0.00054303485 0 -0.0084382935 -0.0067592209
28000 0 0.00054303334 0 -0.0079478992 -0.0061279726
28500 0 0.000543032 0 -0.0075146283 -0.0055930001
29000 0 0.00054303081 0 -0.0071300893 -0.0051363504
29500 0 0.00054302976 0 -0.0067874426 -0.00474405
30000 0 0.00054302881 0 -0.0064810641 -0.0044051051
30500 0 0.00054302796 0 -0.0062062911 -0.0041107799
31000 0 0.0005430272 0 -0.0059592289 -0.0038540677
31500 0 0.00054302651 0 -0.0057366023 -0.0036293011
32000 0 0.00054302589 0 -0.0055356393 -0.0034318592
32500 0 0.00054302533 0 -0.0053539804 -0.0032579475
33000 0 0.00054302482 0 -0.0051896066 -0.0031044289
33500 0 0.00054302436 0 -0.0050407818 -0.0029686945
34000 0 0.00054302395 0 -0.0049060063 -0.002848562
34500 0 0.00054302357 0 -0.0047839795 -0.002742197
35000 0 0.00054302323 0 -0.0046735688 -0.0026480503
35500 0 0.00054302292 0 -0.0045737849 -0.0025648085
36000 0 0.00054302264 0 -0.0044837605 -0.0024913535
36500 0 0.00054302239 0 -0.0044027327 -0.0024267309
37000 0 0.00054302217 0 -0.0043300292 -0.0023701236
37500 0 0.00054302197 0 -0.0042650554 -0.0023208304
38000 0 0.00054302179 0 -0.0042072838 -0.0022782486
38500 0 0.00054302163 0 -0.0041562461 -0.0022418592
39000 0 0.0005430215 0 -0.0041115244 -0.0022112152
39500 0 0.00054302138 0 -0.0040727453 -0.0021859312
40000 0 0.00054302127 0 -0.0040395743 -0.0021656748
Loop time of 0.216115 on 4 procs for 40000 steps with 1 atoms
Performance: 3198303.409 tau/day, 185087.003 timesteps/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0020442 | 0.0047204 | 0.012008 | 6.1 | 2.18
Neigh | 0.0069654 | 0.0072649 | 0.0074701 | 0.2 | 3.36
Comm | 0.024762 | 0.039833 | 0.056166 | 7.4 | 18.43
Output | 0.0020285 | 0.0023268 | 0.0026891 | 0.5 | 1.08
Modify | 0.0081856 | 0.013537 | 0.029052 | 7.7 | 6.26
Other | | 0.1484 | | | 68.68
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 33
Dangerous builds = 0
Total wall time: 0:00:00

180
examples/PACKAGES/USER-MISC/ees/log.23Jun17.fix_wall_region.g++.1 Normal file
View File

@ -0,0 +1,180 @@
LAMMPS (23 Jun 2017)
using 1 OpenMP thread(s) per MPI task
units lj
atom_style ellipsoid
boundary p p p
read_data Data_region
orthogonal box = (0 0 0) to (60 60 60)
1 by 1 by 1 MPI processor grid
reading atoms ...
3 atoms
3 ellipsoids
reading velocities ...
3 velocities
#------------------------------------#
region the_wall block 20. 40. 20. 40. 20. 40. side out
#------------------------------------#
pair_style resquared 1
pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
#------------------------------------#
timestep 0.0005
#------------------------------------#
fix EES_block all wall/region/ees the_wall 10. 1. 20
#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#
thermo_style custom step temp press etotal f_EES_block[1] f_EES_block[3]
fix NVE all nve/asphere
#------------------------------------#
compute qw all property/atom quatw
compute qi all property/atom quati
compute qj all property/atom quatj
compute qk all property/atom quatk
#------------------------------------#
thermo 500
#dump 1 all custom 1000 dump_region id type x y z c_qw c_qi c_qj c_qk
run 50000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65, bins = 93 93 93
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair resquared, 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) = 7.958 | 7.958 | 7.958 Mbytes
Step Temp Press TotEng f_EES_block[1] f_EES_block[3]
0 161.26842 0.0014932261 161.26842 -0.00042715909 -0.00015747012
500 161.26864 0.0014932281 161.26864 -0.00055836679 -0.00017557792
1000 161.26891 0.0014932306 161.26891 -0.00075239934 -0.00019646897
1500 161.26926 0.0014932339 161.26926 -0.0010543331 -0.0002206925
2000 161.26975 0.0014932385 161.26975 -0.0015566164 -0.00024893301
2500 161.27047 0.0014932451 161.27047 -0.0024700842 -0.00028205104
3000 161.27163 0.0014932558 161.27163 -0.0043191186 -0.00032113859
3500 161.27364 0.0014932745 161.27364 -0.0073109231 -0.00036759584
4000 161.26391 0.0014931843 161.26391 0.2453813 -0.00042323837
4500 77.783029 0.00072021324 77.783029 4908.2333 -0.00049044991
5000 160.23852 0.00148369 160.23852 0.13220034 -0.00057240356
5500 160.2431 0.0014837324 160.2431 -0.0072005112 -0.00067338844
6000 160.24148 0.0014837174 160.24148 -0.0040896209 -0.0007993028
6500 160.24071 0.0014837103 160.24071 -0.0023574992 -0.00095841662
7000 160.24038 0.0014837072 160.24038 -0.001495267 -0.001162584
7500 160.24031 0.0014837066 160.24031 -0.0010172907 -0.0014292316
8000 160.24043 0.0014837077 160.24043 -0.00072823316 -0.0017847384
8500 160.24073 0.0014837105 160.24073 -0.00054165121 -0.0022704187
9000 160.24121 0.0014837149 160.24121 -0.00041506183 -0.0029536182
9500 160.24192 0.0014837215 160.24192 -0.00032574317 -0.0039493769
10000 160.24293 0.0014837308 160.24293 -0.00026069929 -0.0054649542
10500 160.2444 0.0014837444 160.2444 -0.00021208476 -0.0078936604
11000 160.2466 0.0014837648 160.2466 -0.00017494913 -0.011981095
11500 160.25001 0.0014837964 160.25001 -0.00014605132 -0.018414768
12000 160.25411 0.0014838343 160.25411 -0.00012320207 -0.0069059119
12500 160.18929 0.0014832342 160.18929 -0.00010488251 1.4672359
13000 127.86814 0.0011839642 127.86814 -9.0014128e-05 1420.4476
13500 154.09961 0.0014268483 154.09961 -7.7815401e-05 5.4703004
14000 154.31359 0.0014288295 154.31359 -6.7709777e-05 0.025351973
14500 154.3112 0.0014288074 154.3112 -5.9265083e-05 -0.020243217
15000 154.30773 0.0014287753 154.30773 -5.2152714e-05 -0.013791198
15500 154.30551 0.0014287547 154.30551 -4.6119584e-05 -0.0090829354
16000 154.30409 0.0014287415 154.30409 -4.0968492e-05 -0.0062748728
16500 154.30315 0.0014287329 154.30315 -3.6544144e-05 -0.004532774
17000 154.30254 0.0014287272 154.30254 -3.2723062e-05 -0.003394041
17500 154.30216 0.0014287237 154.30216 -2.9406189e-05 -0.0026153428
18000 154.30195 0.0014287218 154.30195 -2.6513408e-05 -0.0020627306
18500 154.30188 0.0014287211 154.30188 -2.397943e-05 -0.0016584214
19000 154.30194 0.0014287216 154.30194 -2.1750674e-05 -0.0013550174
19500 154.3021 0.0014287232 154.3021 -1.9782885e-05 -0.0011224153
20000 154.30239 0.0014287258 154.30239 -1.8039282e-05 -0.00094080826
20500 154.30279 0.0014287295 154.30279 -1.6489128e-05 -0.00079676335
21000 154.30332 0.0014287345 154.30332 -1.5106598e-05 -0.00068092925
21500 154.30401 0.0014287409 154.30401 -1.3869884e-05 -0.000586646
22000 154.30489 0.001428749 154.30489 -1.2760487e-05 -0.00050907464
22500 154.30601 0.0014287593 154.30601 -1.1762643e-05 -0.00044463657
23000 154.30743 0.0014287725 154.30743 -1.0862863e-05 -0.00039064328
23500 154.30924 0.0014287893 154.30924 -1.004956e-05 -0.00034504622
24000 154.31159 0.001428811 154.31159 -9.3127419e-06 -0.0003062645
24500 154.31464 0.0014288393 154.31464 8.7817413e-06 -0.00027306395
25000 154.31848 0.0014288748 154.31848 9.4348998e-06 -0.00024447093
25500 154.32222 0.0014289094 154.32222 1.0150613e-05 -0.00021970994
26000 154.31667 0.0014288581 154.31667 1.0936298e-05 -0.0001981578
26500 154.19679 0.0014277481 154.19679 1.1800434e-05 -0.00017930967
27000 151.70582 0.0014046835 151.70582 1.2752738e-05 -0.00016275349
27500 144.06864 0.0013339689 144.06864 1.3804382e-05 -0.00014815061
28000 153.30039 0.0014194481 153.30039 1.4968247e-05 -0.00013522085
28500 153.70626 0.0014232061 153.70626 1.6259237e-05 -0.00012373107
29000 153.73143 0.0014234392 153.73143 1.7694652e-05 -0.00011348611
29500 153.72942 0.0014234205 153.72942 1.9294649e-05 -0.0001043218
30000 153.72536 0.001423383 153.72536 2.1082798e-05 -9.6099303e-05
30500 153.72189 0.0014233508 153.72189 2.3086777e-05 -8.8700684e-05
31000 153.71915 0.0014233255 153.71915 2.533922e-05 -8.2025314e-05
31500 153.71701 0.0014233056 153.71701 2.7878775e-05 -7.5986974e-05
32000 153.7153 0.0014232898 153.7153 3.0751438e-05 -7.05115e-05
32500 153.71392 0.0014232771 153.71392 3.4012214e-05 -6.5534861e-05
33000 153.7128 0.0014232667 153.7128 3.7727241e-05 -6.1001578e-05
33500 153.71187 0.001423258 153.71187 4.1976497e-05 -5.686342e-05
34000 153.71109 0.0014232508 153.71109 4.6857282e-05 -5.3078322e-05
34500 153.71043 0.0014232447 153.71043 5.2488748e-05 -4.9609488e-05
35000 153.70987 0.0014232395 153.70987 5.9017833e-05 -4.6424634e-05
35500 153.70939 0.0014232351 153.70939 6.6627108e-05 -4.3495356e-05
36000 153.70898 0.0014232313 153.70898 7.5545279e-05 -4.0796599e-05
36500 153.70863 0.001423228 153.70863 8.6061387e-05 -3.8306204e-05
37000 153.70832 0.0014232252 153.70832 9.8544264e-05 -3.6004526e-05
37500 153.70806 0.0014232227 153.70806 0.00011346953 -3.3874109e-05
38000 153.70783 0.0014232207 153.70783 0.00013145761 -3.1899404e-05
38500 153.70764 0.0014232189 153.70764 0.00015332826 -3.0066532e-05
39000 153.70748 0.0014232174 153.70748 0.00018017988 -2.836308e-05
39500 153.70736 0.0014232163 153.70736 0.00021350768 -2.6777922e-05
40000 153.70726 0.0014232154 153.70726 0.00025538329 -2.5301066e-05
40500 153.70719 0.0014232147 153.70719 0.00030873482 -2.3923522e-05
41000 153.70716 0.0014232145 153.70716 0.00037779644 -2.2637186e-05
41500 153.70717 0.0014232145 153.70717 0.00046885357 -2.1434741e-05
42000 153.70722 0.001423215 153.70722 0.00059152584 -2.0309568e-05
42500 153.70733 0.001423216 153.70733 0.00076107465 -1.9255668e-05
43000 153.70751 0.0014232177 153.70751 0.0010027741 -1.82676e-05
43500 153.7078 0.0014232203 153.7078 0.0013607156 -1.7340414e-05
44000 153.70823 0.0014232244 153.70823 0.0019168919 -1.6469607e-05
44500 153.70891 0.0014232306 153.70891 0.0028362183 -1.5651071e-05
45000 153.70999 0.0014232407 153.70999 0.0044814624 -1.4881056e-05
45500 153.71183 0.0014232577 153.71183 0.0076783372 -1.4156133e-05
46000 153.71504 0.0014232874 153.71504 0.012021529 -1.347316e-05
46500 153.70337 0.0014231794 153.70337 -0.27386631 -1.2829258e-05
47000 109.96863 0.0010182281 109.96863 -1552.3264 -1.2221783e-05
47500 56.442204 0.000522613 56.442204 -0.62595366 -1.1648303e-05
48000 56.439532 0.00052258826 56.439532 0.015282177 -1.1106581e-05
48500 56.439907 0.00052259173 56.439907 0.01178542 -1.0594552e-05
49000 56.44015 0.00052259399 56.44015 0.0080268131 -1.0110314e-05
49500 56.440316 0.00052259552 56.440316 0.0061338692 -9.6521057e-06
50000 56.440444 0.0005225967 56.440444 0.005195231 -9.2183009e-06
Loop time of 0.344104 on 1 procs for 50000 steps with 3 atoms
Performance: 6277171.077 tau/day, 145304.886 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.023412 | 0.023412 | 0.023412 | 0.0 | 6.80
Neigh | 0.13182 | 0.13182 | 0.13182 | 0.0 | 38.31
Comm | 0.084006 | 0.084006 | 0.084006 | 0.0 | 24.41
Output | 0.0023429 | 0.0023429 | 0.0023429 | 0.0 | 0.68
Modify | 0.083383 | 0.083383 | 0.083383 | 0.0 | 24.23
Other | | 0.01914 | | | 5.56
Nlocal: 3 ave 3 max 3 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 210
Dangerous builds = 0
Total wall time: 0:00:00

180
examples/PACKAGES/USER-MISC/ees/log.23Jun17.fix_wall_region.g++.4 Normal file
View File

@ -0,0 +1,180 @@
LAMMPS (23 Jun 2017)
using 1 OpenMP thread(s) per MPI task
units lj
atom_style ellipsoid
boundary p p p
read_data Data_region
orthogonal box = (0 0 0) to (60 60 60)
1 by 2 by 2 MPI processor grid
reading atoms ...
3 atoms
3 ellipsoids
reading velocities ...
3 velocities
#------------------------------------#
region the_wall block 20. 40. 20. 40. 20. 40. side out
#------------------------------------#
pair_style resquared 1
pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
#------------------------------------#
timestep 0.0005
#------------------------------------#
fix EES_block all wall/region/ees the_wall 10. 1. 20
#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#
thermo_style custom step temp press etotal f_EES_block[1] f_EES_block[3]
fix NVE all nve/asphere
#------------------------------------#
compute qw all property/atom quatw
compute qi all property/atom quati
compute qj all property/atom quatj
compute qk all property/atom quatk
#------------------------------------#
thermo 500
#dump 1 all custom 1000 dump_region id type x y z c_qw c_qi c_qj c_qk
run 50000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65, bins = 93 93 93
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair resquared, 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) = 5.629 | 5.722 | 5.754 Mbytes
Step Temp Press TotEng f_EES_block[1] f_EES_block[3]
0 161.26842 0.0014932261 161.26842 -0.00042715909 -0.00015747012
500 161.26864 0.0014932281 161.26864 -0.00055836679 -0.00017557792
1000 161.26891 0.0014932306 161.26891 -0.00075239934 -0.00019646897
1500 161.26926 0.0014932339 161.26926 -0.0010543331 -0.0002206925
2000 161.26975 0.0014932385 161.26975 -0.0015566164 -0.00024893301
2500 161.27047 0.0014932451 161.27047 -0.0024700842 -0.00028205104
3000 161.27163 0.0014932558 161.27163 -0.0043191186 -0.00032113859
3500 161.27364 0.0014932745 161.27364 -0.0073109231 -0.00036759584
4000 161.26391 0.0014931843 161.26391 0.2453813 -0.00042323837
4500 77.783029 0.00072021324 77.783029 4908.2333 -0.00049044991
5000 160.23852 0.00148369 160.23852 0.13220034 -0.00057240356
5500 160.2431 0.0014837324 160.2431 -0.0072005112 -0.00067338844
6000 160.24148 0.0014837174 160.24148 -0.0040896209 -0.0007993028
6500 160.24071 0.0014837103 160.24071 -0.0023574992 -0.00095841662
7000 160.24038 0.0014837072 160.24038 -0.001495267 -0.001162584
7500 160.24031 0.0014837066 160.24031 -0.0010172907 -0.0014292316
8000 160.24043 0.0014837077 160.24043 -0.00072823316 -0.0017847384
8500 160.24073 0.0014837105 160.24073 -0.00054165121 -0.0022704187
9000 160.24121 0.0014837149 160.24121 -0.00041506183 -0.0029536182
9500 160.24192 0.0014837215 160.24192 -0.00032574317 -0.0039493769
10000 160.24293 0.0014837308 160.24293 -0.00026069929 -0.0054649542
10500 160.2444 0.0014837444 160.2444 -0.00021208476 -0.0078936604
11000 160.2466 0.0014837648 160.2466 -0.00017494913 -0.011981095
11500 160.25001 0.0014837964 160.25001 -0.00014605132 -0.018414768
12000 160.25411 0.0014838343 160.25411 -0.00012320207 -0.0069059119
12500 160.18929 0.0014832342 160.18929 -0.00010488251 1.4672359
13000 127.86814 0.0011839642 127.86814 -9.0014128e-05 1420.4476
13500 154.09961 0.0014268483 154.09961 -7.7815401e-05 5.4703004
14000 154.31359 0.0014288295 154.31359 -6.7709777e-05 0.025351973
14500 154.3112 0.0014288074 154.3112 -5.9265083e-05 -0.020243217
15000 154.30773 0.0014287753 154.30773 -5.2152714e-05 -0.013791198
15500 154.30551 0.0014287547 154.30551 -4.6119584e-05 -0.0090829354
16000 154.30409 0.0014287415 154.30409 -4.0968492e-05 -0.0062748728
16500 154.30315 0.0014287329 154.30315 -3.6544144e-05 -0.004532774
17000 154.30254 0.0014287272 154.30254 -3.2723062e-05 -0.003394041
17500 154.30216 0.0014287237 154.30216 -2.9406189e-05 -0.0026153428
18000 154.30195 0.0014287218 154.30195 -2.6513408e-05 -0.0020627306
18500 154.30188 0.0014287211 154.30188 -2.397943e-05 -0.0016584214
19000 154.30194 0.0014287216 154.30194 -2.1750674e-05 -0.0013550174
19500 154.3021 0.0014287232 154.3021 -1.9782885e-05 -0.0011224153
20000 154.30239 0.0014287258 154.30239 -1.8039282e-05 -0.00094080826
20500 154.30279 0.0014287295 154.30279 -1.6489128e-05 -0.00079676335
21000 154.30332 0.0014287345 154.30332 -1.5106598e-05 -0.00068092925
21500 154.30401 0.0014287409 154.30401 -1.3869884e-05 -0.000586646
22000 154.30489 0.001428749 154.30489 -1.2760487e-05 -0.00050907464
22500 154.30601 0.0014287593 154.30601 -1.1762643e-05 -0.00044463657
23000 154.30743 0.0014287725 154.30743 -1.0862863e-05 -0.00039064328
23500 154.30924 0.0014287893 154.30924 -1.004956e-05 -0.00034504622
24000 154.31159 0.001428811 154.31159 -9.3127419e-06 -0.0003062645
24500 154.31464 0.0014288393 154.31464 8.7817413e-06 -0.00027306395
25000 154.31848 0.0014288748 154.31848 9.4348998e-06 -0.00024447093
25500 154.32222 0.0014289094 154.32222 1.0150613e-05 -0.00021970994
26000 154.31667 0.0014288581 154.31667 1.0936298e-05 -0.0001981578
26500 154.19679 0.0014277481 154.19679 1.1800434e-05 -0.00017930967
27000 151.70582 0.0014046835 151.70582 1.2752738e-05 -0.00016275349
27500 144.06864 0.0013339689 144.06864 1.3804382e-05 -0.00014815061
28000 153.30039 0.0014194481 153.30039 1.4968247e-05 -0.00013522085
28500 153.70626 0.0014232061 153.70626 1.6259237e-05 -0.00012373107
29000 153.73143 0.0014234392 153.73143 1.7694652e-05 -0.00011348611
29500 153.72942 0.0014234205 153.72942 1.9294649e-05 -0.0001043218
30000 153.72536 0.001423383 153.72536 2.1082798e-05 -9.6099303e-05
30500 153.72189 0.0014233508 153.72189 2.3086777e-05 -8.8700684e-05
31000 153.71915 0.0014233255 153.71915 2.533922e-05 -8.2025314e-05
31500 153.71701 0.0014233056 153.71701 2.7878775e-05 -7.5986974e-05
32000 153.7153 0.0014232898 153.7153 3.0751438e-05 -7.05115e-05
32500 153.71392 0.0014232771 153.71392 3.4012214e-05 -6.5534861e-05
33000 153.7128 0.0014232667 153.7128 3.7727241e-05 -6.1001578e-05
33500 153.71187 0.001423258 153.71187 4.1976497e-05 -5.686342e-05
34000 153.71109 0.0014232508 153.71109 4.6857282e-05 -5.3078322e-05
34500 153.71043 0.0014232447 153.71043 5.2488748e-05 -4.9609488e-05
35000 153.70987 0.0014232395 153.70987 5.9017833e-05 -4.6424634e-05
35500 153.70939 0.0014232351 153.70939 6.6627108e-05 -4.3495356e-05
36000 153.70898 0.0014232313 153.70898 7.5545279e-05 -4.0796599e-05
36500 153.70863 0.001423228 153.70863 8.6061387e-05 -3.8306204e-05
37000 153.70832 0.0014232252 153.70832 9.8544264e-05 -3.6004526e-05
37500 153.70806 0.0014232227 153.70806 0.00011346953 -3.3874109e-05
38000 153.70783 0.0014232207 153.70783 0.00013145761 -3.1899404e-05
38500 153.70764 0.0014232189 153.70764 0.00015332826 -3.0066532e-05
39000 153.70748 0.0014232174 153.70748 0.00018017988 -2.836308e-05
39500 153.70736 0.0014232163 153.70736 0.00021350768 -2.6777922e-05
40000 153.70726 0.0014232154 153.70726 0.00025538329 -2.5301066e-05
40500 153.70719 0.0014232147 153.70719 0.00030873482 -2.3923522e-05
41000 153.70716 0.0014232145 153.70716 0.00037779644 -2.2637186e-05
41500 153.70717 0.0014232145 153.70717 0.00046885357 -2.1434741e-05
42000 153.70722 0.001423215 153.70722 0.00059152584 -2.0309568e-05
42500 153.70733 0.001423216 153.70733 0.00076107465 -1.9255668e-05
43000 153.70751 0.0014232177 153.70751 0.0010027741 -1.82676e-05
43500 153.7078 0.0014232203 153.7078 0.0013607156 -1.7340414e-05
44000 153.70823 0.0014232244 153.70823 0.0019168919 -1.6469607e-05
44500 153.70891 0.0014232306 153.70891 0.0028362183 -1.5651071e-05
45000 153.70999 0.0014232407 153.70999 0.0044814624 -1.4881056e-05
45500 153.71183 0.0014232577 153.71183 0.0076783372 -1.4156133e-05
46000 153.71504 0.0014232874 153.71504 0.012021529 -1.347316e-05
46500 153.70337 0.0014231794 153.70337 -0.27386631 -1.2829258e-05
47000 109.96863 0.0010182281 109.96863 -1552.3264 -1.2221783e-05
47500 56.442204 0.000522613 56.442204 -0.62595366 -1.1648303e-05
48000 56.439532 0.00052258826 56.439532 0.015282177 -1.1106581e-05
48500 56.439907 0.00052259173 56.439907 0.01178542 -1.0594552e-05
49000 56.44015 0.00052259399 56.44015 0.0080268131 -1.0110314e-05
49500 56.440316 0.00052259552 56.440316 0.0061338692 -9.6521057e-06
50000 56.440444 0.0005225967 56.440444 0.005195231 -9.2183009e-06
Loop time of 0.483531 on 4 procs for 50000 steps with 3 atoms
Performance: 4467138.628 tau/day, 103405.987 timesteps/s
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0032809 | 0.010859 | 0.013737 | 4.2 | 2.25
Neigh | 0.037744 | 0.039156 | 0.042488 | 1.0 | 8.10
Comm | 0.19775 | 0.2088 | 0.21768 | 1.8 | 43.18
Output | 0.0028036 | 0.0030343 | 0.0035536 | 0.6 | 0.63
Modify | 0.011325 | 0.032141 | 0.039636 | 6.7 | 6.65
Other | | 0.1895 | | | 39.20
Nlocal: 0.75 ave 1 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 1.75 ave 3 max 1 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 210
Dangerous builds = 0
Total wall time: 0:00:00

14
examples/PACKAGES/USER-MISC/electron_stopping/Si.Si.elstop Normal file
View File

@ -0,0 +1,14 @@
# Electronic stopping for Si in Si
# Uses metal units
# Kinetic energy in eV, stopping power in eV/A
# For other atom types, add columns.
# energy Si in Si
3918.2 6.541
15672.9 13.091
35263.9 19.660
62691.5 26.257
97955.4 32.889
141055.9 39.566
191992.0 46.292
250766.1 53.074

1
examples/PACKAGES/USER-MISC/electron_stopping/Si.sw Symbolic link
View File

@ -0,0 +1 @@
../../../../potentials/Si.sw

38
examples/PACKAGES/USER-MISC/electron_stopping/in.cascade_AlCu Normal file
View File

@ -0,0 +1,38 @@
# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Al lattice with a single incident Cu atom - multiple species simulation
# ***
units metal
boundary p p p
lattice fcc 4.0495
region box block -10 10 -10 10 -10 10
create_box 2 box
create_atoms 1 box
pair_style eam/alloy
pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu
mass 1 26.982
mass 2 63.546
velocity all create 300 42534 mom yes rot yes
set atom 1 type 2
group pka id 1
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
run 100

36
examples/PACKAGES/USER-MISC/electron_stopping/in.cascade_SiSi Normal file
View File

@ -0,0 +1,36 @@
# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Si lattice with one primary knock-on atom (PKA) - single species simulation
# ***
units metal
boundary p p p
lattice diamond 5.431
region box block -10 10 -10 10 -10 10
create_box 1 box
create_atoms 1 box
pair_style tersoff/zbl
pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si
mass 1 28.0855
velocity all create 300 42534 mom yes rot yes
group pka id 1
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
run 100

38
examples/PACKAGES/USER-MISC/electron_stopping/in.elstop Normal file
View File

@ -0,0 +1,38 @@
# Test case / example for fix electron/stopping
# Perfect Si lattice with one primary knock-on atom.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 5.431
region rbox block -10 10 -10 10 -10 10
create_box 1 rbox
mass 1 28.0855
create_atoms 1 box
velocity all create 300 42534 mom yes rot yes
group gPKA id 1
velocity gPKA set 1120 1620 389
pair_style sw
pair_coeff * * Si.sw Si
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop
fix fnve all nve
thermo 10
thermo_style custom step time dt f_fel
#compute ek all ke/atom
#dump mydump all custom 200 elstop.dump id x y z vx vy vz fx fy fz c_ek
run 5000

39
examples/PACKAGES/USER-MISC/electron_stopping/in.elstop.only Normal file
View File

@ -0,0 +1,39 @@
# Test case / example for fix electron/stopping
# One fast atom, no other interactions.
# Stopping only applied in a smaller box in the middle.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 1
region rbox block -100 100 -100 100 -100 100
region rsmallbox block -90 90 -90 90 -90 90
create_box 1 rbox
mass 1 28.0855
create_atoms 1 single 0 0 0
velocity all set 1120 1620 389
pair_style zero 1
pair_coeff * * 1
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop minneigh 0 region rsmallbox
fix fnve all nve
compute ek all ke/atom
compute ektot all reduce sum c_ek
thermo 100
thermo_style custom step time dt f_fel c_ektot
#dump mydump all custom 200 elstop.only.dump id x y z vx vy vz fx fy fz c_ek
run 10000

115
examples/PACKAGES/USER-MISC/electron_stopping/log.18Sep2020.cascade_AlCu.intel.1 Normal file
View File

@ -0,0 +1,115 @@
LAMMPS (18 Sep 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Al lattice with a single incident Cu atom - multiple species simulation
# ***
units metal
boundary p p p
lattice fcc 4.0495
Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000
region box block -10 10 -10 10 -10 10
create_box 2 box
Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 32000 atoms
create_atoms CPU = 0.004 seconds
pair_style eam/alloy
pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu
Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01
mass 1 26.982
mass 2 63.546
velocity all create 300 42534 mom yes rot yes
set atom 1 type 2
Setting atom values ...
1 settings made for type
group pka id 1
1 atoms in group pka
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
run 100
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.6825
ghost atom cutoff = 8.6825
binsize = 4.34125, bins = 19 19 19
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/alloy, 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) = 23.27 | 23.27 | 23.27 Mbytes
Step Dt Time Temp PotEng KinEng f_3
0 2.4879625e-05 0 53029.167 -106186.96 219339 0
5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257
10 1.0341799e-05 0.00021830163 53006.803 -106159.67 219246.49 64.866504
15 5.6753071e-06 0.0002583636 52996.09 -106127.26 219202.18 76.766363
20 4.0862476e-06 0.0002830119 52987.566 -106099.31 219166.93 84.086344
25 3.3677164e-06 0.00030179992 52980.99 -106077.67 219139.73 89.665096
30 3.0218093e-06 0.00031784053 52976.302 -106063.03 219120.34 94.427505
35 2.8935922e-06 0.00033262008 52973.489 -106055.77 219108.7 98.815168
40 2.9394209e-06 0.00034711037 52972.541 -106056.15 219104.78 103.11678
45 3.1822694e-06 0.00036220043 52973.425 -106064.3 219108.44 107.59642
50 3.743784e-06 0.00037905999 52976.072 -106080.26 219119.38 112.60152
55 5.0685177e-06 0.0003999287 52980.344 -106104.15 219137.05 118.79722
60 1.0189784e-05 0.00043198334 52985.861 -106136.52 219159.88 128.31484
65 1.8636384e-05 0.00052946777 52985.275 -106162.53 219157.45 157.2625
70 1.844772e-05 0.00061001061 52977.927 -106155.89 219127.06 181.17691
75 2.4893022e-05 0.00072690857 52972.391 -106168.08 219104.16 215.88136
80 7.390618e-06 0.00081149431 52959.379 -106139.89 219050.34 240.98969
85 4.1547853e-06 0.00084037647 52948.078 -106101.74 219003.59 249.56079
90 2.9763749e-06 0.00085843347 52938.03 -106065.54 218962.03 254.91825
95 2.3727508e-06 0.00087197081 52929.043 -106032.37 218924.86 258.93397
100 2.0138478e-06 0.00088304936 52921.103 -106002.81 218892.02 262.21977
Loop time of 9.53154 on 1 procs for 100 steps with 32000 atoms
Performance: 0.002 ns/day, 13147.213 hours/ns, 10.491 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.815 | 8.815 | 8.815 | 0.0 | 92.48
Neigh | 0.38408 | 0.38408 | 0.38408 | 0.0 | 4.03
Comm | 0.029049 | 0.029049 | 0.029049 | 0.0 | 0.30
Output | 0.0025912 | 0.0025912 | 0.0025912 | 0.0 | 0.03
Modify | 0.28624 | 0.28624 | 0.28624 | 0.0 | 3.00
Other | | 0.01456 | | | 0.15
Nlocal: 32000.0 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 26825.0 ave 26825 max 26825 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.81599e+06 ave 2.81599e+06 max 2.81599e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2815993
Ave neighs/atom = 87.999781
Neighbor list builds = 5
Dangerous builds = 3
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:09

115
examples/PACKAGES/USER-MISC/electron_stopping/log.18Sep2020.cascade_AlCu.intel.4 Normal file
View File

@ -0,0 +1,115 @@
LAMMPS (18 Sep 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Al lattice with a single incident Cu atom - multiple species simulation
# ***
units metal
boundary p p p
lattice fcc 4.0495
Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000
region box block -10 10 -10 10 -10 10
create_box 2 box
Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 32000 atoms
create_atoms CPU = 0.001 seconds
pair_style eam/alloy
pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu
Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01
mass 1 26.982
mass 2 63.546
velocity all create 300 42534 mom yes rot yes
set atom 1 type 2
Setting atom values ...
1 settings made for type
group pka id 1
1 atoms in group pka
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
run 100
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.6825
ghost atom cutoff = 8.6825
binsize = 4.34125, bins = 19 19 19
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/alloy, 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) = 9.014 | 9.014 | 9.014 Mbytes
Step Dt Time Temp PotEng KinEng f_3
0 2.4879625e-05 0 53029.167 -106186.96 219339 0
5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257
10 1.0341742e-05 0.00021830123 53006.803 -106159.67 219246.49 64.866388
15 5.6752732e-06 0.00025836298 52996.09 -106127.26 219202.18 76.76618
20 4.0862174e-06 0.00028301112 52987.566 -106099.31 219166.93 84.086114
25 3.3676848e-06 0.00030179899 52980.99 -106077.67 219139.73 89.664821
30 3.021773e-06 0.00031783944 52976.302 -106063.02 219120.33 94.427181
35 2.8935472e-06 0.00033261879 52973.489 -106055.77 219108.7 98.814784
40 2.9393606e-06 0.00034710883 52972.541 -106056.15 219104.78 103.11632
45 3.1821803e-06 0.00036219854 52973.425 -106064.29 219108.43 107.59586
50 3.7436309e-06 0.00037905755 52976.071 -106080.26 219119.38 112.60079
55 5.0681667e-06 0.0003999252 52980.343 -106104.15 219137.05 118.79618
60 1.0187808e-05 0.00043197649 52985.861 -106136.51 219159.87 128.3128
65 1.8643099e-05 0.00052944037 52985.278 -106162.53 219157.46 157.25436
70 1.8445045e-05 0.00060999223 52977.928 -106155.89 219127.06 181.17146
75 2.4893021e-05 0.00072688076 52972.393 -106168.08 219104.17 215.8731
80 7.3916674e-06 0.0008114874 52959.382 -106139.9 219050.35 240.98764
85 4.1550998e-06 0.00084037284 52948.08 -106101.75 219003.6 249.55971
90 2.976545e-06 0.00085843108 52938.032 -106065.55 218962.04 254.91754
95 2.3728646e-06 0.00087196913 52929.045 -106032.38 218924.87 258.93348
100 2.0139362e-06 0.00088304819 52921.106 -106002.82 218892.03 262.21943
Loop time of 2.45676 on 4 procs for 100 steps with 32000 atoms
Performance: 0.007 ns/day, 3388.559 hours/ns, 40.704 timesteps/s
99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2127 | 2.2257 | 2.2399 | 0.8 | 90.59
Neigh | 0.095856 | 0.097842 | 0.10197 | 0.8 | 3.98
Comm | 0.03626 | 0.054908 | 0.069787 | 6.3 | 2.23
Output | 0.00088538 | 0.0011005 | 0.0017236 | 1.1 | 0.04
Modify | 0.072449 | 0.072553 | 0.072611 | 0.0 | 2.95
Other | | 0.004684 | | | 0.19
Nlocal: 8000.00 ave 8033 max 7977 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nghost: 12605.0 ave 12628 max 12572 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs: 703998.0 ave 706570 max 702282 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Total # of neighbors = 2815992
Ave neighs/atom = 87.999750
Neighbor list builds = 5
Dangerous builds = 3
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

113
examples/PACKAGES/USER-MISC/electron_stopping/log.18Sep2020.cascade_SiSi.intel.1 Normal file
View File

@ -0,0 +1,113 @@
LAMMPS (18 Sep 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Si lattice with one primary knock-on atom (PKA) - single species simulation
# ***
units metal
boundary p p p
lattice diamond 5.431
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
region box block -10 10 -10 10 -10 10
create_box 1 box
Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 64000 atoms
create_atoms CPU = 0.008 seconds
pair_style tersoff/zbl
pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si
Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15
mass 1 28.0855
velocity all create 300 42534 mom yes rot yes
group pka id 1
1 atoms in group pka
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
run 100
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5
ghost atom cutoff = 5
binsize = 2.5, bins = 44 44 44
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair tersoff/zbl, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 23.91 | 23.91 | 23.91 Mbytes
Step Dt Time Temp PotEng KinEng f_3
0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0
5 9.2462185e-06 9.0354398e-05 21252.059 -296277.65 175808.08 38.834393
10 6.1558479e-06 0.00013003059 21246.736 -296250.63 175764.05 55.881868
15 4.9002335e-06 0.00015681379 21242.649 -296228.27 175730.24 67.386915
20 5.853687e-06 0.00018286317 21239.571 -296213.99 175704.78 78.574676
25 7.0182823e-06 0.00021483214 21237.286 -296208.81 175685.87 92.303028
30 8.2570048e-06 0.00025083646 21236.034 -296213.99 175675.52 107.76296
35 6.4734302e-06 0.00029194185 21233.473 -296210.33 175654.33 125.41212
40 7.3445302e-06 0.00032561085 21231.196 -296205.94 175635.5 139.86641
45 6.9480705e-06 0.00036268325 21230.21 -296213.68 175627.33 155.78046
50 7.2224188e-06 0.00039655436 21230.512 -296230.74 175629.84 170.32001
55 1.0773409e-05 0.00044221823 21230.023 -296246.37 175625.79 189.92217
60 5.7527075e-06 0.00048339879 21226.064 -296231.33 175593.04 207.5982
65 5.8568503e-06 0.0005110075 21222.544 -296213.97 175563.92 219.44643
70 6.7430644e-06 0.00054252027 21220.179 -296207.92 175544.35 232.96808
75 7.0523029e-06 0.00057648256 21219.781 -296219.19 175541.06 247.53974
80 1.784394e-05 0.00062210154 21221.276 -296251.35 175553.43 267.11364
85 2.1885193e-05 0.0007395532 21218.037 -296274.94 175526.64 317.50995
90 8.233509e-06 0.00081518257 21211.247 -296251.53 175470.47 349.95382
95 5.1490725e-06 0.00084789415 21205.33 -296216.55 175421.52 363.982
100 5.7628664e-06 0.0008764946 21200.168 -296186.27 175378.81 376.24357
Loop time of 20.4868 on 1 procs for 100 steps with 64000 atoms
Performance: 0.002 ns/day, 9874.909 hours/ns, 4.881 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 19.397 | 19.397 | 19.397 | 0.0 | 94.68
Neigh | 0.45332 | 0.45332 | 0.45332 | 0.0 | 2.21
Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.17
Output | 0.0040397 | 0.0040397 | 0.0040397 | 0.0 | 0.02
Modify | 0.5739 | 0.5739 | 0.5739 | 0.0 | 2.80
Other | | 0.0229 | | | 0.11
Nlocal: 64000.0 ave 64000 max 64000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 18341.0 ave 18341 max 18341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.79199e+06 ave 1.79199e+06 max 1.79199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1791990
Ave neighs/atom = 27.999844
Neighbor list builds = 7
Dangerous builds = 2
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:20

113
examples/PACKAGES/USER-MISC/electron_stopping/log.18Sep2020.cascade_SiSi.intel.4 Normal file
View File

@ -0,0 +1,113 @@
LAMMPS (18 Sep 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Si lattice with one primary knock-on atom (PKA) - single species simulation
# ***
units metal
boundary p p p
lattice diamond 5.431
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
region box block -10 10 -10 10 -10 10
create_box 1 box
Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 64000 atoms
create_atoms CPU = 0.003 seconds
pair_style tersoff/zbl
pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si
Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15
mass 1 28.0855
velocity all create 300 42534 mom yes rot yes
group pka id 1
1 atoms in group pka
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
run 100
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5
ghost atom cutoff = 5
binsize = 2.5, bins = 44 44 44
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair tersoff/zbl, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.777 | 7.777 Mbytes
Step Dt Time Temp PotEng KinEng f_3
0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0
5 9.2462211e-06 9.0354422e-05 21252.059 -296277.66 175808.08 38.834403
10 6.1568847e-06 0.00013003069 21246.736 -296250.63 175764.05 55.881913
15 4.8997821e-06 0.00015681555 21242.649 -296228.27 175730.24 67.387669
20 5.8536714e-06 0.00018286203 21239.571 -296213.99 175704.78 78.574187
25 7.0160073e-06 0.00021483347 21237.285 -296208.8 175685.86 92.303599
30 8.2556386e-06 0.00025082046 21236.035 -296213.99 175675.53 107.75609
35 6.4735852e-06 0.00029193023 21233.474 -296210.34 175654.34 125.40713
40 7.3441556e-06 0.00032559783 21231.197 -296205.94 175635.5 139.86082
45 6.9483099e-06 0.00036267022 21230.21 -296213.68 175627.34 155.77487
50 7.2213562e-06 0.0003965413 21230.513 -296230.74 175629.84 170.31441
55 1.0776037e-05 0.00044219672 21230.024 -296246.38 175625.8 189.91293
60 5.7538246e-06 0.0004833796 21226.067 -296231.34 175593.06 207.58996
65 5.856213e-06 0.00051099409 21222.546 -296213.98 175563.94 219.44067
70 6.7431217e-06 0.00054250526 21220.18 -296207.92 175544.37 232.96164
75 7.0518411e-06 0.00057646788 21219.781 -296219.18 175541.07 247.53344
80 1.7829072e-05 0.00062207162 21221.276 -296251.34 175553.43 267.1008
85 2.1894958e-05 0.0007395084 21218.04 -296274.95 175526.66 317.49073
90 8.2365472e-06 0.00081516502 21211.25 -296251.55 175470.49 349.94629
95 5.1493496e-06 0.00084788428 21205.333 -296216.57 175421.54 363.97777
100 5.7652664e-06 0.00087648406 21200.171 -296186.3 175378.84 376.23905
Loop time of 5.23182 on 4 procs for 100 steps with 64000 atoms
Performance: 0.010 ns/day, 2520.759 hours/ns, 19.114 timesteps/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.8069 | 4.8618 | 4.9229 | 2.0 | 92.93
Neigh | 0.11442 | 0.11856 | 0.12948 | 1.8 | 2.27
Comm | 0.040943 | 0.098988 | 0.15807 | 14.7 | 1.89
Output | 0.0013075 | 0.0014801 | 0.0019936 | 0.8 | 0.03
Modify | 0.14496 | 0.14502 | 0.1451 | 0.0 | 2.77
Other | | 0.005981 | | | 0.11
Nlocal: 16000.0 ave 16017 max 15987 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Nghost: 8044.00 ave 8058 max 8026 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs: 0.00000 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 447998.0 ave 448471 max 447634 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 1791990
Ave neighs/atom = 27.999844
Neighbor list builds = 7
Dangerous builds = 2
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05

597
examples/PACKAGES/USER-MISC/electron_stopping/log.20Mar19.elstop.g++.1 Normal file
View File

@ -0,0 +1,597 @@
LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Test case / example for fix electron/stopping
# Perfect Si lattice with one primary knock-on atom.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region rbox block -10 10 -10 10 -10 10
create_box 1 rbox
Created orthogonal box = (-54.31 -54.31 -54.31) to (54.31 54.31 54.31)
1 by 1 by 1 MPI processor grid
mass 1 28.0855
create_atoms 1 box
Created 32000 atoms
create_atoms CPU = 0.00282311 secs
velocity all create 300 42534 mom yes rot yes
group gPKA id 1
1 atoms in group gPKA
velocity gPKA set 1120 1620 389
pair_style sw
pair_coeff * * Si.sw Si
Reading potential file Si.sw with DATE: 2007-06-11
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop
fix fnve all nve
thermo 10
thermo_style custom step time dt f_fel
#compute ek all ke/atom
#dump mydump all custom 200 elstop.dump id x y z vx vy vz fx fy fz c_ek
run 5000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.77118
ghost atom cutoff = 5.77118
binsize = 2.88559, bins = 38 38 38
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair sw, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) fix electron/stopping, occasional, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes
Step Time Dt f_fel
0 0 4.98128e-05 0
10 0.00030141297 7.4132113e-06 143.83504
20 0.00035951427 6.0316944e-06 171.53673
30 0.00057458971 3.5117251e-05 274.07596
40 0.00086591312 5.8243334e-06 412.87446
50 0.00090045701 2.1026443e-06 429.31458
60 0.00091828462 1.5368285e-06 437.79421
70 0.00093305888 1.4643253e-06 444.81982
80 0.00094860749 1.7487528e-06 452.21378
90 0.00097032161 3.0786693e-06 462.54244
100 0.0010787914 4.9354535e-05 514.16832
110 0.0012080771 2.321306e-06 575.68374
120 0.0012239682 1.0510328e-06 583.23471
130 0.0012325497 6.8272619e-07 587.30872
140 0.0012385196 5.1205819e-07 590.14077
150 0.001243165 4.1524338e-07 592.34294
160 0.0012470201 3.5380824e-07 594.1694
170 0.0012503578 3.1203776e-07 595.74992
180 0.0012533367 2.8236408e-07 597.15986
190 0.0012560575 2.6071908e-07 598.44711
200 0.0012585888 2.4474123e-07 599.64431
210 0.0012609803 2.3298466e-07 600.77504
220 0.0012632696 2.2453464e-07 601.85726
230 0.0012654871 2.1880713e-07 602.90531
240 0.0012676582 2.1543942e-07 603.93128
250 0.0012698054 2.1422997e-07 604.94591
260 0.0012719499 2.1510772e-07 605.95925
270 0.0012741128 2.1812163e-07 606.98126
280 0.0012763159 2.2344765e-07 608.02243
290 0.0012785839 2.3141489e-07 609.09436
300 0.0012809453 2.425587e-07 610.21066
310 0.0012834353 2.577174e-07 611.38806
320 0.0012860996 2.7820843e-07 612.64822
330 0.0012890001 3.0616141e-07 614.02061
340 0.0012922261 3.4518994e-07 615.54764
350 0.0012959145 4.0187423e-07 617.29438
360 0.0013002933 4.894618e-07 619.36917
370 0.0013057872 6.3886828e-07 621.97388
380 0.0013133355 9.4153332e-07 625.55502
390 0.0013257779 1.8246429e-06 631.46263
400 0.0013651328 1.4820738e-05 650.16503
410 0.0016916358 4.5528312e-05 805.3327
420 0.0020836696 2.6189823e-05 991.45963
430 0.002192113 5.1312984e-06 1042.8979
440 0.0022530638 1.1643276e-05 1071.7967
450 0.0025312898 1.5833134e-05 1203.6961
460 0.0028677695 3.9078523e-05 1363.0792
470 0.0032653301 3.9299497e-05 1551.2027
480 0.0036647478 4.1100578e-05 1739.9906
490 0.0040772194 3.6017871e-05 1934.7262
500 0.004246426 1.1620229e-05 2014.5366
510 0.0045410379 2.1151987e-05 2153.4172
520 0.0048951987 4.2067206e-05 2320.2216
530 0.0051251181 5.9152255e-06 2428.4156
540 0.0051740847 5.0188036e-06 2451.4388
550 0.0053207575 4.1618335e-05 2520.4067
560 0.0054412772 2.3641932e-06 2577.0541
570 0.005457552 1.0847369e-06 2584.6937
580 0.0054664476 7.1198746e-07 2588.8658
590 0.0054726999 5.3933302e-07 2591.796
600 0.0054776139 4.4178461e-07 2594.0976
610 0.0054817341 3.8039473e-07 2596.0263
620 0.0054853401 3.3924667e-07 2597.7135
630 0.0054885957 3.1069211e-07 2599.2361
640 0.0054916066 2.9064829e-07 2600.6439
650 0.0054944462 2.7678405e-07 2601.9712
660 0.0054971697 2.6772348e-07 2603.244
670 0.0054998211 2.6266505e-07 2604.4829
680 0.0055024383 2.6119265e-07 2605.7058
690 0.0055050563 2.6318733e-07 2606.929
700 0.0055077103 2.6880326e-07 2608.1691
710 0.0055104383 2.7849814e-07 2609.4439
720 0.0055132846 2.9313007e-07 2610.7742
730 0.0055163044 3.141612e-07 2612.186
740 0.0055195719 3.4406726e-07 2613.714
750 0.0055231932 3.8719688e-07 2615.4081
760 0.0055273329 4.5174267e-07 2617.3455
770 0.0055322712 5.5490406e-07 2619.6579
780 0.0055385515 7.3934538e-07 2622.6004
790 0.0055474645 1.1452909e-06 2626.7792
800 0.0055635927 2.6160295e-06 2634.3465
810 0.0057044835 3.9642931e-05 2700.5132
820 0.0060307501 2.9394558e-05 2853.6539
830 0.0063374404 8.5188148e-06 2997.4768
840 0.0063740052 1.4828325e-06 3014.6052
850 0.0063848364 7.5985425e-07 3019.6727
860 0.0063911095 5.0258852e-07 3022.6045
870 0.0063954921 3.7335256e-07 3024.6508
880 0.0063988506 2.9643864e-07 3026.2175
890 0.0064015712 2.4575869e-07 3027.4855
900 0.0064038584 2.1001191e-07 3028.5506
910 0.0064058333 1.8353805e-07 3029.4694
920 0.006407573 1.6320008e-07 3030.2782
930 0.0064091297 1.4712417e-07 3031.0014
940 0.0064105403 1.3412445e-07 3031.6562
950 0.0064118317 1.2341509e-07 3032.2552
960 0.0064130243 1.1445544e-07 3032.808
970 0.0064141337 1.0686175e-07 3033.3219
980 0.0064151722 1.0035437e-07 3033.8027
990 0.0064161498 9.4724852e-08 3034.2549
1000 0.0064170744 8.9814769e-08 3034.6824
1010 0.0064179527 8.5501639e-08 3035.0882
1020 0.0064187902 8.1689338e-08 3035.475
1030 0.0064195915 7.8301418e-08 3035.8449
1040 0.0064203606 7.5276356e-08 3036.1997
1050 0.0064211009 7.2564109e-08 3036.541
1060 0.0064218154 7.0123584e-08 3036.8703
1070 0.0064225065 6.7920744e-08 3037.1886
1080 0.0064231766 6.5927178e-08 3037.4971
1090 0.0064238276 6.4119002e-08 3037.7967
1100 0.0064244613 6.2476011e-08 3038.0882
1110 0.0064250792 6.0981016e-08 3038.3724
1120 0.0064256828 5.9619315e-08 3038.6498
1130 0.0064262733 5.8378279e-08 3038.9212
1140 0.0064268519 5.7247013e-08 3039.1869
1150 0.0064274196 5.6216088e-08 3039.4476
1160 0.0064279775 5.5277318e-08 3039.7037
1170 0.0064285264 5.4423582e-08 3039.9556
1180 0.006429067 5.3648672e-08 3040.2036
1190 0.0064296003 5.294717e-08 3040.4482
1200 0.0064301269 5.2314351e-08 3040.6897
1210 0.0064306474 5.1746091e-08 3040.9283
1220 0.0064311625 5.1238802e-08 3041.1644
1230 0.0064316729 5.0789368e-08 3041.3983
1240 0.0064321789 5.0395101e-08 3041.6301
1250 0.0064326813 5.0053692e-08 3041.8603
1260 0.0064331805 4.9763183e-08 3042.0889
1270 0.006433677 4.9521937e-08 3042.3163
1280 0.0064341713 4.9328614e-08 3042.5427
1290 0.0064346639 4.9182151e-08 3042.7682
1300 0.0064351552 4.9081752e-08 3042.9931
1310 0.0064356458 4.9026872e-08 3043.2177
1320 0.006436136 4.9017214e-08 3043.4421
1330 0.0064366262 4.9052721e-08 3043.6666
1340 0.0064371171 4.9133581e-08 3043.8912
1350 0.006437609 4.9260223e-08 3044.1164
1360 0.0064381023 4.9433327e-08 3044.3422
1370 0.0064385976 4.9653831e-08 3044.569
1380 0.0064390953 4.9922944e-08 3044.7968
1390 0.0064395959 5.0242164e-08 3045.0261
1400 0.0064401 5.0613297e-08 3045.2568
1410 0.006440608 5.1038483e-08 3045.4895
1420 0.0064411205 5.1520228e-08 3045.7242
1430 0.0064416381 5.2061443e-08 3045.9613
1440 0.0064421614 5.2665486e-08 3046.201
1450 0.006442691 5.3336219e-08 3046.4437
1460 0.0064432276 5.4078074e-08 3046.6896
1470 0.006443772 5.4896126e-08 3046.9392
1480 0.0064443249 5.5796191e-08 3047.1927
1490 0.0064448873 5.6784937e-08 3047.4506
1500 0.0064454599 5.7870017e-08 3047.7132
1510 0.0064460439 5.9060235e-08 3047.9812
1520 0.0064466403 6.0365742e-08 3048.2549
1530 0.0064472503 6.1798287e-08 3048.5349
1540 0.0064478752 6.337151e-08 3048.822
1550 0.0064485166 6.5101323e-08 3049.1166
1560 0.006449176 6.7006371e-08 3049.4197
1570 0.0064498554 6.9108623e-08 3049.732
1580 0.0064505567 7.1434118e-08 3050.0546
1590 0.0064512824 7.4013931e-08 3050.3885
1600 0.0064520352 7.6885409e-08 3050.7351
1610 0.0064528182 8.0093813e-08 3051.0957
1620 0.006453635 8.3694486e-08 3051.472
1630 0.0064544898 8.7755778e-08 3051.8661
1640 0.0064553876 9.2363047e-08 3052.2802
1650 0.0064563343 9.7624226e-08 3052.7171
1660 0.0064573371 1.0367771e-07 3053.1801
1670 0.0064584046 1.1070379e-07 3053.6733
1680 0.0064595476 1.1894157e-07 3054.2017
1690 0.0064607796 1.2871484e-07 3054.7716
1700 0.0064621178 1.4047265e-07 3055.391
1710 0.0064635847 1.5485559e-07 3056.0705
1720 0.0064652106 1.7280864e-07 3056.8241
1730 0.0064670371 1.9578361e-07 3057.6713
1740 0.0064691241 2.261258e-07 3058.6401
1750 0.0064715615 2.6787347e-07 3059.7724
1760 0.0064744931 3.2858822e-07 3061.1353
1770 0.0064781697 4.2416554e-07 3062.8461
1780 0.0064830857 5.9426003e-07 3065.1356
1790 0.0064904338 9.7042692e-07 3068.5608
1800 0.006504521 2.3570057e-06 3075.1339
1810 0.0066489551 2.5350137e-05 3142.596
1820 0.0067263358 2.0982567e-06 3178.7218
1830 0.0067413263 1.0389873e-06 3185.7117
1840 0.0067499639 7.021379e-07 3189.736
1850 0.0067561793 5.4125252e-07 3192.6298
1860 0.00676114 4.4920623e-07 3194.938
1870 0.0067653505 3.911598e-07 3196.8961
1880 0.0067690759 3.5254253e-07 3198.6279
1890 0.0067724748 3.2626983e-07 3200.2074
1900 0.0067756518 3.0855768e-07 3201.6834
1910 0.0067786819 2.9728199e-07 3203.0908
1920 0.0067816236 2.9125633e-07 3204.457
1930 0.0067845263 2.8989566e-07 3205.8049
1940 0.0067874357 2.9306921e-07 3207.156
1950 0.0067903982 3.0106889e-07 3208.5318
1960 0.006793465 3.1467844e-07 3209.9563
1970 0.0067966982 3.3537556e-07 3211.4583
1980 0.0068001793 3.6577201e-07 3213.0759
1990 0.0068040239 4.1056728e-07 3214.863
2000 0.0068084116 4.7878365e-07 3216.9034
2010 0.0068136505 5.897605e-07 3219.3409
2020 0.0068203489 7.9292336e-07 3222.4591
2030 0.0068300039 1.259738e-06 3226.9568
2040 0.0068484332 3.1869606e-06 3235.5484
2050 0.00704302 3.1308435e-05 3326.3332
2060 0.0073582601 1.9393034e-05 3473.3099
2070 0.0076291992 6.1118973e-06 3599.5265
2080 0.0076591273 1.397136e-06 3613.4525
2090 0.0076695786 7.5324795e-07 3618.31
2100 0.0076758692 5.1095756e-07 3621.2308
2110 0.0076803593 3.8613872e-07 3623.3137
2120 0.0076838539 3.1077232e-07 3624.9334
2130 0.0076867208 2.6065521e-07 3626.2611
2140 0.0076891581 2.2509342e-07 3627.3889
2150 0.007691284 1.9865679e-07 3628.372
2160 0.0076931748 1.7830513e-07 3629.2457
2170 0.0076948825 1.6220815e-07 3630.0343
2180 0.0076964439 1.4920028e-07 3630.7548
2190 0.0076978861 1.3850522e-07 3631.42
2200 0.0076992297 1.2958672e-07 3632.0393
2210 0.0077004907 1.2206289e-07 3632.6203
2220 0.0077016817 1.1565477e-07 3633.1687
2230 0.0077028128 1.1015407e-07 3633.6892
2240 0.0077038924 1.0540234e-07 3634.1859
2250 0.0077049274 1.0127711e-07 3634.6618
2260 0.0077059236 9.7682361e-08 3635.1197
2270 0.0077068859 9.454193e-08 3635.5619
2280 0.0077078187 9.1794781e-08 3635.9903
2290 0.0077087255 8.9391579e-08 3636.4067
2300 0.0077096098 8.7292175e-08 3636.8125
2310 0.0077104742 8.5463727e-08 3637.2092
2320 0.0077113216 8.3879281e-08 3637.598
2330 0.007712154 8.2516693e-08 3637.9798
2340 0.0077129738 8.1357804e-08 3638.3557
2350 0.0077137829 8.0387796e-08 3638.7267
2360 0.0077145831 7.9594705e-08 3639.0935
2370 0.0077153761 7.8969036e-08 3639.457
2380 0.0077161635 7.8503481e-08 3639.8178
2390 0.007716947 7.8192701e-08 3640.1769
2400 0.0077177281 7.8033171e-08 3640.5348
2410 0.0077185083 7.8023089e-08 3640.8923
2420 0.007719289 7.8162318e-08 3641.25
2430 0.0077200718 7.8452384e-08 3641.6087
2440 0.0077208582 7.8896522e-08 3641.9691
2450 0.0077216498 7.9499759e-08 3642.3318
2460 0.0077224481 8.026906e-08 3642.6977
2470 0.0077232549 8.1213529e-08 3643.0675
2480 0.0077240719 8.2344683e-08 3643.442
2490 0.0077249012 8.3676812e-08 3643.8222
2500 0.0077257448 8.5227445e-08 3644.209
2510 0.0077266049 8.7017961e-08 3644.6035
2520 0.0077274841 8.9074372e-08 3645.0068
2530 0.0077283852 9.1428349e-08 3645.4203
2540 0.0077293113 9.4118559e-08 3645.8454
2550 0.0077302659 9.7192441e-08 3646.2837
2560 0.0077312533 1.0070857e-07 3646.7372
2570 0.0077322781 1.0473987e-07 3647.208
2580 0.0077333458 1.0937801e-07 3647.6987
2590 0.007734463 1.1473957e-07 3648.2124
2600 0.0077356377 1.2097481e-07 3648.7528
2610 0.0077368793 1.2828037e-07 3649.3242
2620 0.0077381998 1.3691837e-07 3649.9322
2630 0.0077396139 1.4724543e-07 3650.5836
2640 0.0077411406 1.5975888e-07 3651.2873
2650 0.0077428048 1.7517253e-07 3652.0548
2660 0.0077446398 1.9454711e-07 3652.9016
2670 0.0077466922 2.1952673e-07 3653.8493
2680 0.0077490288 2.5279733e-07 3654.929
2690 0.0077517515 2.9905194e-07 3656.188
2700 0.0077550252 3.6725589e-07 3657.7029
2710 0.0077591434 4.7681009e-07 3659.6101
2720 0.0077647038 6.7839241e-07 3662.1874
2730 0.007773234 1.1552111e-06 3666.1446
2740 0.0077911374 3.3406902e-06 3674.458
2750 0.0079702 8.4184292e-06 3757.6696
2760 0.008006114 1.4496754e-06 3774.3449
2770 0.0080166835 7.3926386e-07 3779.2462
2780 0.0080227734 4.8640717e-07 3782.0672
2790 0.0080270055 3.5945058e-07 3784.0255
2800 0.0080302318 2.8394384e-07 3785.517
2810 0.008032832 2.3422206e-07 3786.7179
2820 0.0080350072 1.9916814e-07 3787.7215
2830 0.0080368761 1.7321525e-07 3788.5831
2840 0.0080385144 1.5327931e-07 3789.3377
2850 0.0080399734 1.3751893e-07 3790.0091
2860 0.0080412891 1.2476931e-07 3790.6141
2870 0.0080424879 1.1425897e-07 3791.1649
2880 0.0080435897 1.0545738e-07 3791.6707
2890 0.0080446097 9.7988142e-08 3792.1386
2900 0.0080455599 9.1577084e-08 3792.5741
2910 0.00804645 8.6019912e-08 3792.9818
2920 0.0080472879 8.1161402e-08 3793.3653
2930 0.0080480798 7.6881575e-08 3793.7275
2940 0.0080488311 7.3086284e-08 3794.0709
2950 0.0080495465 6.9700651e-08 3794.3977
2960 0.0080502295 6.666441e-08 3794.7094
2970 0.0080508836 6.3928523e-08 3795.0078
2980 0.0080515116 6.1452701e-08 3795.2941
2990 0.0080521158 5.9203545e-08 3795.5694
3000 0.0080526985 5.7153146e-08 3795.8346
3010 0.0080532614 5.5278009e-08 3796.0908
3020 0.0080538063 5.3558217e-08 3796.3386
3030 0.0080543347 5.1976785e-08 3796.5788
3040 0.0080548478 5.051914e-08 3796.8119
3050 0.0080553469 4.9172716e-08 3797.0385
3060 0.0080558329 4.7926619e-08 3797.2591
3070 0.0080563069 4.6771366e-08 3797.4741
3080 0.0080567697 4.5698662e-08 3797.6839
3090 0.0080572222 4.4701228e-08 3797.8889
3100 0.0080576649 4.3772647e-08 3798.0895
3110 0.0080580987 4.2907247e-08 3798.2858
3120 0.0080585241 4.2099999e-08 3798.4784
3130 0.0080589417 4.1346425e-08 3798.6672
3140 0.0080593519 4.0642535e-08 3798.8527
3150 0.0080597554 3.9984758e-08 3799.0351
3160 0.0080601524 3.9369895e-08 3799.2145
3170 0.0080605435 3.8795073e-08 3799.3911
3180 0.008060929 3.8257705e-08 3799.5651
3190 0.0080613093 3.7755461e-08 3799.7368
3200 0.0080616847 3.7286239e-08 3799.9062
3210 0.0080620556 3.6848135e-08 3800.0734
3220 0.0080624222 3.6439432e-08 3800.2387
3230 0.0080627848 3.6058573e-08 3800.4022
3240 0.0080631438 3.5704146e-08 3800.564
3250 0.0080634994 3.5374876e-08 3800.7241
3260 0.0080638517 3.5069606e-08 3800.8828
3270 0.0080642011 3.4787289e-08 3801.0402
3280 0.0080645478 3.4526978e-08 3801.1962
3290 0.008064892 3.4287819e-08 3801.3511
3300 0.0080652339 3.4069042e-08 3801.505
3310 0.0080655736 3.3869955e-08 3801.6578
3320 0.0080659115 3.368994e-08 3801.8098
3330 0.0080662477 3.3528444e-08 3801.961
3340 0.0080665823 3.3384981e-08 3802.1115
3350 0.0080669156 3.3259123e-08 3802.2613
3360 0.0080672476 3.3150499e-08 3802.4106
3370 0.0080675787 3.305879e-08 3802.5594
3380 0.008067909 3.2983732e-08 3802.7078
3390 0.0080682385 3.2925108e-08 3802.8559
3400 0.0080685676 3.288275e-08 3803.0038
3410 0.0080688963 3.2856537e-08 3803.1515
3420 0.0080692248 3.2846395e-08 3803.2991
3430 0.0080695532 3.2852293e-08 3803.4466
3440 0.0080698819 3.2874247e-08 3803.5943
3450 0.0080702108 3.2912319e-08 3803.742
3460 0.0080705401 3.2966617e-08 3803.89
3470 0.0080708701 3.3037293e-08 3804.0382
3480 0.0080712008 3.312455e-08 3804.1868
3490 0.0080715325 3.3228638e-08 3804.3358
3500 0.0080718653 3.3349858e-08 3804.4853
3510 0.0080721995 3.3488567e-08 3804.6355
3520 0.008072535 3.3645172e-08 3804.7862
3530 0.0080728723 3.3820145e-08 3804.9378
3540 0.0080732113 3.4014016e-08 3805.0901
3550 0.0080735524 3.4227383e-08 3805.2434
3560 0.0080738957 3.4460914e-08 3805.3977
3570 0.0080742414 3.4715354e-08 3805.5532
3580 0.0080745898 3.4991532e-08 3805.7098
3590 0.0080749411 3.5290364e-08 3805.8677
3600 0.0080752954 3.5612865e-08 3806.0271
3610 0.0080756531 3.5960156e-08 3806.188
3620 0.0080760143 3.6333475e-08 3806.3505
3630 0.0080763794 3.6734187e-08 3806.5148
3640 0.0080767487 3.7163802e-08 3806.681
3650 0.0080771224 3.7623985e-08 3806.8492
3660 0.0080775008 3.8116577e-08 3807.0196
3670 0.0080778843 3.8643614e-08 3807.1924
3680 0.0080782733 3.9207349e-08 3807.3676
3690 0.008078668 3.9810283e-08 3807.5455
3700 0.008079069 4.0455191e-08 3807.7262
3710 0.0080794766 4.114516e-08 3807.91
3720 0.0080798913 4.1883634e-08 3808.0971
3730 0.0080803137 4.2674459e-08 3808.2877
3740 0.0080807442 4.3521941e-08 3808.482
3750 0.0080811834 4.4430917e-08 3808.6803
3760 0.0080816321 4.5406834e-08 3808.883
3770 0.0080820908 4.6455843e-08 3809.0902
3780 0.0080825604 4.7584918e-08 3809.3025
3790 0.0080830416 4.8801987e-08 3809.5201
3800 0.0080835355 5.0116105e-08 3809.7436
3810 0.0080840429 5.1537653e-08 3809.9733
3820 0.0080845652 5.3078583e-08 3810.2097
3830 0.0080851034 5.4752728e-08 3810.4535
3840 0.008085659 5.6576175e-08 3810.7054
3850 0.0080862335 5.8567743e-08 3810.9659
3860 0.0080868289 6.0749572e-08 3811.236
3870 0.008087447 6.3147889e-08 3811.5166
3880 0.0080880901 6.5793981e-08 3811.8087
3890 0.008088761 6.8725458e-08 3812.1136
3900 0.0080894626 7.1987928e-08 3812.4327
3910 0.0080901986 7.5637206e-08 3812.7675
3920 0.008090973 7.9742316e-08 3813.1201
3930 0.0080917909 8.4389592e-08 3813.4926
3940 0.008092658 8.9688414e-08 3813.8879
3950 0.0080935816 9.5779352e-08 3814.3091
3960 0.0080945703 1.0284601e-07 3814.7604
3970 0.0080956349 1.1113264e-07 3815.2467
3980 0.0080967891 1.2097115e-07 3815.7742
3990 0.0080980502 1.3282379e-07 3816.3511
4000 0.0080994413 1.4735308e-07 3816.9878
4010 0.0081009931 1.6554202e-07 3817.6987
4020 0.0081027486 1.8891116e-07 3818.5035
4030 0.0081047696 2.1993774e-07 3819.4308
4040 0.0081071501 2.6293325e-07 3820.524
4050 0.0081100418 3.2608623e-07 3821.8531
4060 0.0081137136 4.2695471e-07 3823.5422
4070 0.0081187073 6.1068659e-07 3825.8415
4080 0.0081263808 1.0353843e-06 3829.3781
4090 0.0081421033 2.8175459e-06 3836.6316
4100 0.0083319479 3.0660994e-05 3924.296
4110 0.0086521081 2.4031675e-05 4072.0381
4120 0.0089367803 5.8263834e-06 4203.2922
4130 0.0089679114 1.6262217e-06 4217.6293
4140 0.0089805825 9.6546502e-07 4223.4594
4150 0.0089889356 7.1159925e-07 4227.3001
4160 0.0089954101 5.8311893e-07 4230.2754
4170 0.0090008803 5.1000973e-07 4232.7881
4180 0.0090057682 4.6713078e-07 4235.0326
4190 0.0090103206 4.4370361e-07 4237.1225
4200 0.0090147071 4.3491502e-07 4239.1361
4210 0.0090190645 4.3912951e-07 4241.1362
4220 0.0090235243 4.570826e-07 4243.1834
4230 0.0090282367 4.9222468e-07 4245.3469
4240 0.0090334045 5.5254852e-07 4247.72
4250 0.0090393478 6.5600428e-07 4250.4502
4260 0.0090466656 8.4827393e-07 4253.8133
4270 0.0090567641 1.2818738e-06 4258.457
4280 0.0090746835 2.9033891e-06 4266.7027
4290 0.0092346752 2.9451638e-05 4340.3839
4300 0.0093466586 4.9023913e-06 4391.9319
4310 0.0093992941 7.8400922e-06 4416.149
4320 0.0097053159 4.3362296e-05 4556.9393
4330 0.010037349 4.9648086e-05 4709.5604
4340 0.010297354 8.8232096e-06 4828.9697
4350 0.010503113 4.4016316e-05 4923.4016
4360 0.010926633 4.2142313e-05 5117.622
4370 0.011318805 4.0285407e-05 5297.2575
4380 0.011746199 4.3755472e-05 5492.8047
4390 0.012044606 2.1150168e-05 5629.1924
4400 0.01231664 7.0784321e-06 5753.4243
4410 0.01236554 3.954763e-06 5775.7358
4420 0.012415 8.8450437e-06 5798.2999
4430 0.012723996 3.6113036e-05 5939.2622
4440 0.013109261 4.5827638e-05 6114.8493
4450 0.013251276 2.6649019e-06 6179.5172
4460 0.013269544 1.2200106e-06 6187.8251
4470 0.013279619 8.155501e-07 6192.4028
4480 0.013286853 6.3300974e-07 6195.6879
4490 0.01329269 5.3347649e-07 6198.3373
4500 0.013297735 4.7451627e-07 6200.6261
4510 0.013302306 4.392029e-07 6202.6992
4520 0.013306599 4.1982963e-07 6204.6461
4530 0.013310757 4.1285331e-07 6206.5311
4540 0.013314895 4.1710029e-07 6208.4074
4550 0.013319128 4.3324769e-07 6210.3267
4560 0.013323586 4.6410935e-07 6212.348
4570 0.013328439 5.1597347e-07 6214.5493
4580 0.01333395 6.0235495e-07 6217.0498
4590 0.013340584 7.5537668e-07 6220.0613
4600 0.013349342 1.0699582e-06 6224.0388
4610 0.013363183 1.98365e-06 6230.3293
4620 0.013404081 1.4367775e-05 6248.9319
4630 0.013593325 3.787203e-06 6335.0239
4640 0.01361833 1.6441528e-06 6346.3866
4650 0.013632159 1.1592769e-06 6352.6667
4660 0.013642828 9.8623051e-07 6357.5101
4670 0.013652418 9.4451692e-07 6361.8626
4680 0.013662041 1.0034733e-06 6366.2295
4690 0.013672824 1.2061779e-06 6371.1243
4700 0.013686941 1.780995e-06 6377.5343
4710 0.013713088 4.7634009e-06 6389.4131
4720 0.013968014 3.9765415e-05 6505.2802
4730 0.014228787 6.2632217e-06 6623.7185
4740 0.014278333 4.7934169e-06 6646.2018
4750 0.014382212 5.1069055e-05 6693.3424
4760 0.014525205 2.0381123e-06 6758.2178
4770 0.014538504 8.2250651e-07 6764.2412
4780 0.014544984 4.9114353e-07 6767.1723
4790 0.014549144 3.4212232e-07 6769.0518
4800 0.014552156 2.589287e-07 6770.4109
4810 0.014554491 2.0641662e-07 6771.4633
4820 0.014556384 1.7052382e-07 6772.315
4830 0.014557966 1.4457875e-07 6773.0262
4840 0.014559319 1.250293e-07 6773.6339
4850 0.014560498 1.09819e-07 6774.1626
4860 0.014561539 9.7678962e-08 6774.629
4870 0.01456247 8.7785899e-08 6775.0453
4880 0.01456331 7.9583482e-08 6775.4205
4890 0.014564074 7.2682934e-08 6775.7613
4900 0.014564773 6.6804784e-08 6776.0732
4910 0.014565418 6.1743238e-08 6776.3601
4920 0.014566015 5.7343571e-08 6776.6256
4930 0.014566571 5.3487327e-08 6776.8723
4940 0.01456709 5.0082359e-08 6777.1026
4950 0.014567577 4.7055963e-08 6777.3183
4960 0.014568035 4.4350048e-08 6777.521
4970 0.014568467 4.1917669e-08 6777.712
4980 0.014568876 3.9720495e-08 6777.8926
4990 0.014569265 3.7726941e-08 6778.0636
5000 0.014569634 3.5910753e-08 6778.2261
Loop time of 24.155 on 1 procs for 5000 steps with 32000 atoms
Performance: 0.001 ns/day, 37368.951 hours/ns, 206.996 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 15.795 | 15.795 | 15.795 | 0.0 | 65.39
Neigh | 1.5182 | 1.5182 | 1.5182 | 0.0 | 6.29
Comm | 0.58555 | 0.58555 | 0.58555 | 0.0 | 2.42
Output | 0.0064323 | 0.0064323 | 0.0064323 | 0.0 | 0.03
Modify | 5.619 | 5.619 | 5.619 | 0.0 | 23.26
Other | | 0.6313 | | | 2.61
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 13556 ave 13556 max 13556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 576016 ave 576016 max 576016 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 576016
Ave neighs/atom = 18.0005
Neighbor list builds = 68
Dangerous builds = 42
Total wall time: 0:00:24

597
examples/PACKAGES/USER-MISC/electron_stopping/log.20Mar19.elstop.g++.4 Normal file
View File

@ -0,0 +1,597 @@
LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Test case / example for fix electron/stopping
# Perfect Si lattice with one primary knock-on atom.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region rbox block -10 10 -10 10 -10 10
create_box 1 rbox
Created orthogonal box = (-54.31 -54.31 -54.31) to (54.31 54.31 54.31)
1 by 2 by 2 MPI processor grid
mass 1 28.0855
create_atoms 1 box
Created 32000 atoms
create_atoms CPU = 0.000856161 secs
velocity all create 300 42534 mom yes rot yes
group gPKA id 1
1 atoms in group gPKA
velocity gPKA set 1120 1620 389
pair_style sw
pair_coeff * * Si.sw Si
Reading potential file Si.sw with DATE: 2007-06-11
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop
fix fnve all nve
thermo 10
thermo_style custom step time dt f_fel
#compute ek all ke/atom
#dump mydump all custom 200 elstop.dump id x y z vx vy vz fx fy fz c_ek
run 5000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.77118
ghost atom cutoff = 5.77118
binsize = 2.88559, bins = 38 38 38
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair sw, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) fix electron/stopping, occasional, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.825 | 3.825 | 3.825 Mbytes
Step Time Dt f_fel
0 0 4.98128e-05 0
10 0.00030141235 7.4131221e-06 143.83474
20 0.00035951242 6.0314282e-06 171.53584
30 0.00057457861 3.511731e-05 274.07067
40 0.00086591115 5.8248574e-06 412.87352
50 0.00090045749 2.102773e-06 429.31482
60 0.00091828633 1.5369556e-06 437.79502
70 0.00093306208 1.4645168e-06 444.82135
80 0.00094861336 1.7491631e-06 452.21657
90 0.00097033523 3.0804023e-06 462.54893
100 0.0010792154 4.9075683e-05 514.37014
110 0.0012080866 2.3201427e-06 575.68827
120 0.0012239719 1.0507964e-06 583.23648
130 0.0012325518 6.8263389e-07 587.30975
140 0.0012385211 5.1201217e-07 590.14147
150 0.0012431661 4.1521773e-07 592.34347
160 0.001247021 3.5379338e-07 594.16984
170 0.0012503586 3.1202939e-07 595.75031
180 0.0012533374 2.8236002e-07 597.16021
190 0.0012560582 2.6071816e-07 598.44745
200 0.0012585895 2.4474279e-07 599.64465
210 0.001260981 2.3298831e-07 600.7754
220 0.0012632704 2.2454021e-07 601.85763
230 0.001265488 2.1881458e-07 602.90571
240 0.0012676591 2.154488e-07 603.93173
250 0.0012698064 2.1424147e-07 604.94641
260 0.0012719511 2.1512161e-07 605.9598
270 0.0012741141 2.1813836e-07 606.98189
280 0.0012763174 2.2346783e-07 608.02314
290 0.0012785856 2.3143942e-07 609.09518
300 0.0012809473 2.4258888e-07 610.2116
310 0.0012834376 2.5775518e-07 611.38916
320 0.0012861023 2.7825685e-07 612.64953
330 0.0012890034 3.062254e-07 614.02218
340 0.0012922301 3.4527805e-07 615.54956
350 0.0012959196 4.0200263e-07 617.29679
360 0.0013003 4.8966484e-07 619.37233
370 0.0013057965 6.3923294e-07 621.9783
380 0.00131335 9.423535e-07 625.56194
390 0.0013258073 1.8277087e-06 631.47661
400 0.0013653313 1.4985239e-05 650.25939
410 0.0016927117 4.5643592e-05 805.84388
420 0.002085671 2.5698185e-05 992.40957
430 0.0021935861 5.3102217e-06 1043.597
440 0.0022614637 1.5788858e-05 1075.7807
450 0.0025463923 1.6989456e-05 1210.8535
460 0.0029095455 3.9205279e-05 1382.8591
470 0.003309122 3.8882183e-05 1571.9128
480 0.0037129772 4.0573389e-05 1762.7749
490 0.004120209 2.7525742e-05 1955.0148
500 0.0042711049 1.9373612e-05 2026.1805
510 0.0045860203 2.4773305e-05 2174.6208
520 0.004995259 3.8017877e-05 2367.3335
530 0.0051457762 5.4205615e-06 2438.1475
540 0.005203221 8.8625579e-06 2465.1577
550 0.0054221421 5.7304442e-06 2568.0888
560 0.0054524345 1.5599386e-06 2582.3169
570 0.0054645073 9.1093243e-07 2587.9819
580 0.0054723338 6.6033575e-07 2591.6518
590 0.0054782965 5.3155858e-07 2594.446
600 0.005483241 4.5581839e-07 2596.7619
610 0.0054875675 4.0821885e-07 2598.7875
620 0.0054915013 3.7775507e-07 2600.6287
630 0.0054951861 3.5898561e-07 2602.3529
640 0.0054987249 3.4911444e-07 2604.0086
650 0.0055021998 3.4682698e-07 2605.6342
660 0.0055056844 3.5182676e-07 2607.2643
670 0.0055092538 3.6473743e-07 2608.9342
680 0.0055129936 3.8730595e-07 2610.6841
690 0.0055170145 4.2303997e-07 2612.566
700 0.0055214749 4.7876507e-07 2614.6542
710 0.0055266296 5.6863699e-07 2617.0684
720 0.0055329452 7.2626141e-07 2620.0278
730 0.0055414528 1.0527596e-06 2624.0166
740 0.0055553208 2.0371511e-06 2630.523
750 0.0056023478 2.2133456e-05 2652.6057
760 0.0059007346 3.8610962e-05 2792.7168
770 0.0062508505 3.9428337e-05 2956.9697
780 0.0063682296 2.1223153e-06 3011.9927
790 0.0063824196 9.0656948e-07 3018.6346
800 0.0063896741 5.6137676e-07 3022.0266
810 0.0063944906 4.0276465e-07 3024.2763
820 0.0063980771 3.1284015e-07 3025.9499
830 0.0064009279 2.5537602e-07 3027.2789
840 0.006403292 2.1569057e-07 3028.3801
850 0.0064053117 1.8674792e-07 3029.32
860 0.0064070756 1.6477015e-07 3030.1402
870 0.0064086425 1.4755386e-07 3030.8682
880 0.0064100535 1.3373048e-07 3031.5232
890 0.0064113381 1.2240666e-07 3032.1191
900 0.0064125183 1.1297538e-07 3032.6662
910 0.0064136112 1.0501022e-07 3033.1724
920 0.0064146298 9.8203162e-08 3033.6439
930 0.0064155847 9.2326368e-08 3034.0856
940 0.0064164843 8.7207794e-08 3034.5015
950 0.0064173357 8.2715188e-08 3034.8948
960 0.0064181446 7.8745279e-08 3035.2682
970 0.0064189159 7.5216291e-08 3035.6241
980 0.0064196535 7.2062662e-08 3035.9642
990 0.0064203612 6.9231241e-08 3036.2903
1000 0.0064210418 6.6678502e-08 3036.6038
1010 0.006421698 6.4368478e-08 3036.9059
1020 0.0064223321 6.2271202e-08 3037.1976
1030 0.0064229461 6.0361517e-08 3037.4799
1040 0.0064235417 5.8618162e-08 3037.7537
1050 0.0064241206 5.702305e-08 3038.0197
1060 0.0064246841 5.556071e-08 3038.2784
1070 0.0064252336 5.4217838e-08 3038.5306
1080 0.0064257701 5.2982939e-08 3038.7768
1090 0.0064262948 5.1846034e-08 3039.0174
1100 0.0064268085 5.079843e-08 3039.2529
1110 0.006427312 4.9832523e-08 3039.4837
1120 0.0064278063 4.8941643e-08 3039.7101
1130 0.0064282919 4.811992e-08 3039.9325
1140 0.0064287697 4.7362175e-08 3040.1512
1150 0.0064292401 4.6663831e-08 3040.3665
1160 0.0064297038 4.6020833e-08 3040.5786
1170 0.0064301613 4.5429586e-08 3040.7878
1180 0.0064306131 4.4886899e-08 3040.9944
1190 0.0064310597 4.4389937e-08 3041.1986
1200 0.0064315016 4.3936183e-08 3041.4005
1210 0.006431939 4.3523406e-08 3041.6003
1220 0.0064323725 4.3149628e-08 3041.7984
1230 0.0064328025 4.2813101e-08 3041.9947
1240 0.0064332292 4.2512286e-08 3042.1896
1250 0.0064336531 4.2245836e-08 3042.3831
1260 0.0064340745 4.201258e-08 3042.5755
1270 0.0064344937 4.1811507e-08 3042.7668
1280 0.006434911 4.1641759e-08 3042.9572
1290 0.0064353268 4.1502622e-08 3043.1469
1300 0.0064357413 4.1393513e-08 3043.336
1310 0.0064361549 4.1313982e-08 3043.5247
1320 0.0064365678 4.1263699e-08 3043.713
1330 0.0064369803 4.1242458e-08 3043.9012
1340 0.0064373927 4.125017e-08 3044.0893
1350 0.0064378054 4.1286866e-08 3044.2775
1360 0.0064382185 4.1352691e-08 3044.466
1370 0.0064386324 4.1447915e-08 3044.6548
1380 0.0064390475 4.1572925e-08 3044.8441
1390 0.0064394639 4.1728238e-08 3045.034
1400 0.0064398819 4.1914501e-08 3045.2247
1410 0.006440302 4.2132499e-08 3045.4163
1420 0.0064407245 4.2383163e-08 3045.6091
1430 0.0064411496 4.2667584e-08 3045.803
1440 0.0064415776 4.2987016e-08 3045.9983
1450 0.0064420091 4.33429e-08 3046.1952
1460 0.0064424443 4.3736874e-08 3046.3938
1470 0.0064428835 4.4170794e-08 3046.5944
1480 0.0064433274 4.4646761e-08 3046.797
1490 0.0064437761 4.5167139e-08 3047.0019
1500 0.0064442303 4.5734596e-08 3047.2093
1510 0.0064446904 4.6352132e-08 3047.4195
1520 0.0064451569 4.7023127e-08 3047.6327
1530 0.0064456303 4.7751389e-08 3047.849
1540 0.0064461114 4.8541214e-08 3048.0689
1550 0.0064466006 4.9397455e-08 3048.2926
1560 0.0064470987 5.0325606e-08 3048.5204
1570 0.0064476064 5.1331902e-08 3048.7527
1580 0.0064481245 5.2423434e-08 3048.9899
1590 0.006448654 5.3608296e-08 3049.2323
1600 0.0064491958 5.4895757e-08 3049.4804
1610 0.006449751 5.6296469e-08 3049.7347
1620 0.0064503207 5.7822727e-08 3049.9959
1630 0.0064509063 5.9488788e-08 3050.2644
1640 0.0064515092 6.1311263e-08 3050.5409
1650 0.0064521312 6.3309616e-08 3050.8263
1660 0.006452774 6.5506785e-08 3051.1214
1670 0.0064534398 6.7929981e-08 3051.4272
1680 0.0064541309 7.0611714e-08 3051.7448
1690 0.0064548502 7.3591127e-08 3052.0755
1700 0.0064556007 7.6915753e-08 3052.4207
1710 0.0064563863 8.064386e-08 3052.7823
1720 0.0064572113 8.4847627e-08 3053.1621
1730 0.0064580807 8.9617502e-08 3053.5627
1740 0.0064590008 9.5068304e-08 3053.9869
1750 0.006459979 1.0134793e-07 3054.4381
1760 0.0064610244 1.0865003e-07 3054.9206
1770 0.0064621483 1.1723301e-07 3055.4397
1780 0.0064633651 1.2744917e-07 3056.0021
1790 0.0064646931 1.3979108e-07 3056.6163
1800 0.0064661566 1.5496815e-07 3057.2937
1810 0.0064677883 1.7403894e-07 3058.0494
1820 0.006469634 1.9865267e-07 3058.9049
1830 0.0064717601 2.3152064e-07 3059.8912
1840 0.0064742682 2.7741818e-07 3061.0556
1850 0.0064773249 3.4556351e-07 3062.4759
1860 0.0064812294 4.5619653e-07 3064.2917
1870 0.0064866019 6.6337441e-07 3066.7924
1880 0.0064950748 1.1706786e-06 3070.7399
1890 0.0065140322 3.7878566e-06 3079.5809
1900 0.0066957122 6.7105464e-06 3164.3691
1910 0.0067279909 1.493224e-06 3179.4195
1920 0.0067392058 8.1410321e-07 3184.6428
1930 0.0067460435 5.5996376e-07 3187.8246
1940 0.0067509948 4.2936252e-07 3190.1267
1950 0.0067549055 3.5072462e-07 3191.9436
1960 0.0067581623 2.9865016e-07 3193.4556
1970 0.0067609737 2.6192794e-07 3194.7601
1980 0.0067634648 2.3486813e-07 3195.9153
1990 0.0067657165 2.1428715e-07 3196.9589
2000 0.0067677841 1.9827071e-07 3197.9167
2010 0.0067697074 1.8560268e-07 3198.8073
2020 0.006771516 1.7547663e-07 3199.6445
2030 0.0067732327 1.6733961e-07 3200.4388
2040 0.0067748755 1.6080268e-07 3201.1987
2050 0.0067764591 1.5558723e-07 3201.931
2060 0.0067779957 1.5149159e-07 3202.6414
2070 0.0067794958 1.4836976e-07 3203.3348
2080 0.0067809687 1.4611749e-07 3204.0155
2090 0.0067824227 1.4466322e-07 3204.6874
2100 0.0067838655 1.4396229e-07 3205.3542
2110 0.0067853047 1.4399348e-07 3206.0191
2120 0.0067867474 1.4475745e-07 3206.6858
2130 0.0067882012 1.4627671e-07 3207.3576
2140 0.0067896737 1.4859736e-07 3208.0381
2150 0.0067911733 1.5179256e-07 3208.7311
2160 0.0067927092 1.5596849e-07 3209.4411
2170 0.0067942917 1.6127347e-07 3210.1728
2180 0.0067959331 1.6791214e-07 3210.9319
2190 0.0067976479 1.7616698e-07 3211.7251
2200 0.0067994539 1.8643208e-07 3212.5608
2210 0.0068013736 1.9926751e-07 3213.4494
2220 0.0068034361 2.154897e-07 3214.4044
2230 0.0068056803 2.3632937e-07 3215.4441
2240 0.0068081604 2.6372257e-07 3216.5937
2250 0.0068109549 3.0088625e-07 3217.8897
2260 0.0068141846 3.5356212e-07 3219.3884
2270 0.0068180485 4.330391e-07 3221.1825
2280 0.0068229109 5.6479966e-07 3223.4417
2290 0.0068295488 8.2016289e-07 3226.5284
2300 0.0068401389 1.4950446e-06 3231.4568
2310 0.0068668194 6.4794351e-06 3243.8847
2320 0.0071339944 2.3817631e-05 3368.3827
2330 0.0074221156 3.4144405e-05 3502.5364
2340 0.007650075 3.3142879e-06 3608.5998
2350 0.0076703526 1.1927138e-06 3618.0215
2360 0.0076797526 7.185434e-07 3622.3847
2370 0.0076859146 5.1648342e-07 3625.2424
2380 0.0076905359 4.0623045e-07 3627.3839
2390 0.0076942651 3.3753265e-07 3629.1108
2400 0.0076974175 2.910504e-07 3630.5697
2410 0.0077001699 2.5780894e-07 3631.8426
2420 0.007702631 2.3309498e-07 3632.9803
2430 0.007704873 2.1420535e-07 3634.0161
2440 0.0077069459 1.9948463e-07 3634.9733
2450 0.0077088862 1.8786685e-07 3635.869
2460 0.0077107216 1.7863849e-07 3636.716
2470 0.0077124736 1.713078e-07 3637.5242
2480 0.0077141595 1.6552875e-07 3638.3017
2490 0.0077157937 1.6105508e-07 3639.0552
2500 0.0077173883 1.5771154e-07 3639.7903
2510 0.0077189541 1.553756e-07 3640.5121
2520 0.0077205008 1.539658e-07 3641.2249
2530 0.0077220373 1.534345e-07 3641.933
2540 0.0077235724 1.5376384e-07 3642.6405
2550 0.0077251148 1.5496427e-07 3643.3513
2560 0.0077266731 1.5707538e-07 3644.0695
2570 0.007728257 1.6016917e-07 3644.7995
2580 0.0077298765 1.6435633e-07 3645.5461
2590 0.0077315435 1.6979645e-07 3646.3147
2600 0.0077332712 1.7671412e-07 3647.1115
2610 0.0077350759 1.8542415e-07 3647.944
2620 0.0077369773 1.9637153e-07 3648.8214
2630 0.0077390006 2.1019669e-07 3649.7553
2640 0.0077411783 2.2784614e-07 3650.7609
2650 0.0077435548 2.5076917e-07 3651.8588
2660 0.0077461922 2.8128932e-07 3653.0779
2670 0.0077491826 3.233607e-07 3654.4608
2680 0.0077526703 3.8426634e-07 3656.0746
2690 0.0077569014 4.7896536e-07 3658.0337
2700 0.0077623476 6.435095e-07 3660.5572
2710 0.0077700972 9.9066415e-07 3664.1508
2720 0.0077837321 2.1192489e-06 3670.4787
2730 0.0078537309 5.0478452e-05 3702.9978
2740 0.0080019842 2.234588e-06 3771.8639
2750 0.0080167983 9.3912008e-07 3778.7349
2760 0.0080243022 5.7998894e-07 3782.2116
2770 0.0080292782 4.1619434e-07 3784.5147
2780 0.0080329859 3.2365852e-07 3786.2291
2790 0.0080359374 2.6464667e-07 3787.5927
2800 0.0080383893 2.2394834e-07 3788.7244
2810 0.0080404882 1.9429813e-07 3789.6924
2820 0.0080423251 1.7180333e-07 3790.5389
2830 0.0080439606 1.5419708e-07 3791.292
2840 0.0080454366 1.4007294e-07 3791.9711
2850 0.0080467835 1.2851365e-07 3792.5904
2860 0.0080480239 1.1889632e-07 3793.1603
2870 0.0080491753 1.1078364e-07 3793.689
2880 0.0080502511 1.0385986e-07 3794.1826
2890 0.0080512621 9.7891518e-08 3794.6462
2900 0.0080522171 9.2702379e-08 3795.0838
2910 0.0080531232 8.815703e-08 3795.4988
2920 0.0080539863 8.4149767e-08 3795.8939
2930 0.0080548115 8.0596927e-08 3796.2714
2940 0.0080556029 7.7431468e-08 3796.6332
2950 0.0080563642 7.4599072e-08 3796.9811
2960 0.0080570985 7.2055292e-08 3797.3166
2970 0.0080578086 6.9763432e-08 3797.6407
2980 0.0080584967 6.7692955e-08 3797.9548
2990 0.0080591651 6.5818259e-08 3798.2596
3000 0.0080598155 6.4117744e-08 3798.5562
3010 0.0080604496 6.2573076e-08 3798.8452
3020 0.0080610689 6.1168613e-08 3799.1273
3030 0.0080616747 5.9890948e-08 3799.4033
3040 0.0080622683 5.8728542e-08 3799.6735
3050 0.0080628507 5.7671429e-08 3799.9386
3060 0.0080634231 5.6710976e-08 3800.199
3070 0.0080639862 5.5839691e-08 3800.4551
3080 0.008064541 5.5051058e-08 3800.7074
3090 0.0080650882 5.4339406e-08 3800.9562
3100 0.0080656287 5.3699803e-08 3801.2018
3110 0.008066163 5.3127961e-08 3801.4446
3120 0.008066692 5.2620159e-08 3801.6849
3130 0.0080672161 5.2173187e-08 3801.923
3140 0.0080677361 5.1784286e-08 3802.1591
3150 0.0080682524 5.1451107e-08 3802.3936
3160 0.0080687656 5.1171678e-08 3802.6266
3170 0.0080692762 5.0944369e-08 3802.8584
3180 0.0080697848 5.0767875e-08 3803.0892
3190 0.0080702919 5.064119e-08 3803.3194
3200 0.0080707979 5.0563598e-08 3803.549
3210 0.0080713034 5.0534662e-08 3803.7784
3220 0.0080718088 5.0554215e-08 3804.0077
3230 0.0080723146 5.0622362e-08 3804.2373
3240 0.0080728213 5.073948e-08 3804.4672
3250 0.0080733294 5.090622e-08 3804.6978
3260 0.0080738394 5.1123521e-08 3804.9292
3270 0.0080743518 5.139262e-08 3805.1618
3280 0.0080748671 5.171507e-08 3805.3957
3290 0.0080753859 5.2092761e-08 3805.6311
3300 0.0080759088 5.2527952e-08 3805.8685
3310 0.0080764362 5.3023303e-08 3806.1079
3320 0.0080769689 5.3581914e-08 3806.3498
3330 0.0080775075 5.4207378e-08 3806.5944
3340 0.0080780526 5.4903844e-08 3806.842
3350 0.0080786051 5.567608e-08 3807.093
3360 0.0080791656 5.652957e-08 3807.3477
3370 0.0080797351 5.7470611e-08 3807.6065
3380 0.0080803144 5.8506444e-08 3807.8698
3390 0.0080809045 5.9645402e-08 3808.1381
3400 0.0080815065 6.0897097e-08 3808.412
3410 0.0080821215 6.2272649e-08 3808.6918
3420 0.0080827509 6.3784959e-08 3808.9782
3430 0.0080833961 6.5449061e-08 3809.272
3440 0.0080840587 6.7282544e-08 3809.5737
3450 0.0080847405 6.9306098e-08 3809.8843
3460 0.0080854434 7.1544197e-08 3810.2047
3470 0.0080861698 7.402597e-08 3810.5359
3480 0.0080869223 7.6786336e-08 3810.8791
3490 0.0080877037 7.9867475e-08 3811.2357
3500 0.0080885176 8.3320783e-08 3811.6073
3510 0.0080893679 8.7209484e-08 3811.9957
3520 0.0080902594 9.1612182e-08 3812.4031
3530 0.0080911975 9.662777e-08 3812.8321
3540 0.008092189 1.0238234e-07 3813.2857
3550 0.008093242 1.0903907e-07 3813.7677
3560 0.0080943663 1.1681285e-07 3814.2827
3570 0.0080955744 1.2599212e-07 3814.8364
3580 0.0080968821 1.3697303e-07 3815.4361
3590 0.0080983096 1.5031413e-07 3816.0912
3600 0.008099884 1.6682798e-07 3816.8142
3610 0.0081016421 1.877419e-07 3817.6222
3620 0.0081036359 2.1499717e-07 3818.5391
3630 0.0081059419 2.5184713e-07 3819.6004
3640 0.0081086795 3.041685e-07 3820.8614
3650 0.0081120491 3.8370792e-07 3822.4147
3660 0.0081164246 5.1761443e-07 3824.4335
3670 0.0081226282 7.8476649e-07 3827.2984
3680 0.0081330874 1.5377267e-06 3832.133
3690 0.0081640997 9.4754571e-06 3846.4828
3700 0.0084647088 3.6520628e-05 3985.6105
3710 0.0087788105 5.0607918e-05 4130.8576
3720 0.0089496823 2.7369422e-06 4209.8144
3730 0.0089676915 1.1442905e-06 4218.1247
3740 0.0089769276 7.2591487e-07 4222.3827
3750 0.0089832427 5.3867242e-07 4225.2918
3760 0.0089881163 4.3436406e-07 4227.5353
3770 0.0089921427 3.689283e-07 4229.3876
3780 0.0089956201 3.2480899e-07 4230.9866
3790 0.0089987196 2.9368682e-07 4232.4111
3800 0.0090015492 2.7114137e-07 4233.711
3810 0.0090041821 2.5463023e-07 4234.9202
3820 0.0090066711 2.4261002e-07 4236.0629
3830 0.0090090563 2.3411372e-07 4237.1578
3840 0.0090113701 2.2853263e-07 4238.2196
3850 0.0090136398 2.2549889e-07 4239.2611
3860 0.0090158898 2.2482231e-07 4240.2936
3870 0.0090181435 2.264602e-07 4241.3277
3880 0.0090204243 2.3051066e-07 4242.3742
3890 0.0090227572 2.3722751e-07 4243.4449
3900 0.0090251709 2.4706119e-07 4244.5528
3910 0.0090276995 2.6073849e-07 4245.7136
3920 0.0090303862 2.7940938e-07 4246.9474
3930 0.0090332884 3.0492215e-07 4248.2805
3940 0.0090364872 3.4036714e-07 4249.7505
3950 0.0090401038 3.9124064e-07 4251.4133
3960 0.0090443343 4.6822852e-07 4253.3593
3970 0.0090495296 5.9498137e-07 4255.7504
3980 0.0090564177 8.3552398e-07 4258.9229
3990 0.0090669429 1.4384739e-06 4263.774
4000 0.0090904831 4.9111984e-06 4274.6331
4010 0.0092929124 8.3135371e-06 4368.0633
4020 0.0093414419 3.1334206e-06 4390.4447
4030 0.0093714047 3.1966251e-06 4404.2581
4040 0.0094176451 9.8265197e-06 4425.5788
4050 0.0097772862 4.2787238e-05 4591.3956
4060 0.010043914 5.0703357e-05 4714.2148
4070 0.010275503 5.9586189e-06 4820.8179
4080 0.010329372 6.4730027e-06 4845.5948
4090 0.010580719 3.2675549e-05 4961.1991
4100 0.01097933 4.1824022e-05 5144.3777
4110 0.011375225 4.4528389e-05 5326.1041
4120 0.011791986 4.4629128e-05 5517.1914
4130 0.012199057 3.8467532e-05 5703.6209
4140 0.012388718 1.6598211e-05 5790.3997
4150 0.012719145 2.6617697e-05 5941.4863
4160 0.013138874 3.9714695e-05 6133.2127
4170 0.013296898 5.7028372e-06 6205.3279
4180 0.013359491 1.0623338e-05 6233.8756
4190 0.013580279 4.9259166e-06 6334.5676
4200 0.013608204 1.5476759e-06 6347.2885
4210 0.013620408 9.4152281e-07 6352.8431
4220 0.013628594 7.0110358e-07 6356.5664
4230 0.01363499 5.7777895e-07 6359.474
4240 0.013640419 5.071712e-07 6361.941
4250 0.013645286 4.6571283e-07 6364.1515
4260 0.013649829 4.4320314e-07 6366.2145
4270 0.013654213 4.3508698e-07 6368.2055
4280 0.013658575 4.3986766e-07 6370.186
4290 0.013663045 4.5837677e-07 6372.2157
4300 0.013667773 4.9416073e-07 6374.363
4310 0.013672963 5.5535604e-07 6376.7211
4320 0.01367894 6.6021298e-07 6379.4372
4330 0.013686311 8.5526524e-07 6382.7882
4340 0.013696507 1.296644e-06 6387.4262
4350 0.013714701 2.9652221e-06 6395.7088
4360 0.013881439 3.5899661e-05 6471.6738
4370 0.014196617 3.1253608e-05 6615.1811
4380 0.014504048 7.0683429e-06 6755.0394
4390 0.014536871 1.4515319e-06 6769.9538
4400 0.014547629 7.6742092e-07 6774.8365
4410 0.01455401 5.1561918e-07 6777.7294
4420 0.014558528 3.8717171e-07 6779.7758
4430 0.014562024 3.1004583e-07 6781.3579
4440 0.014564879 2.5893679e-07 6782.6486
4450 0.014567296 2.2275131e-07 6783.7406
4460 0.014569397 1.9588676e-07 6784.6888
4470 0.014571258 1.7521879e-07 6785.5285
4480 0.014572934 1.5887218e-07 6786.2838
4490 0.014574461 1.4565562e-07 6786.9717
4500 0.014575867 1.3477717e-07 6787.6046
4510 0.014577173 1.2569059e-07 6788.1919
4520 0.014578394 1.1800737e-07 6788.741
4530 0.014579544 1.1144387e-07 6789.2576
4540 0.014580632 1.0578845e-07 6789.7464
4550 0.014581667 1.0088007e-07 6790.2111
4560 0.014582656 9.6594222e-08 6790.6548
4570 0.014583605 9.283317e-08 6791.0802
4580 0.014584518 8.9519251e-08 6791.4895
4590 0.0145854 8.6590045e-08 6791.8845
4600 0.014586254 8.3994895e-08 6792.267
4610 0.014587083 8.1692339e-08 6792.6383
4620 0.014587891 7.9648193e-08 6792.9997
4630 0.014588679 7.7834097e-08 6793.3523
4640 0.01458945 7.6226411e-08 6793.6971
4650 0.014590205 7.4805352e-08 6794.035
4660 0.014590948 7.3554327e-08 6794.3668
4670 0.014591678 7.2459408e-08 6794.6932
4680 0.014592398 7.1508917e-08 6795.015
4690 0.01459311 7.0693097e-08 6795.3328
4700 0.014593813 7.0003852e-08 6795.6471
4710 0.014594511 6.9434537e-08 6795.9585
4720 0.014595203 6.8979799e-08 6796.2676
4730 0.014595891 6.8635445e-08 6796.5748
4740 0.014596576 6.839835e-08 6796.8807
4750 0.01459726 6.8266383e-08 6797.1857
4760 0.014597942 6.823836e-08 6797.4903
4770 0.014598625 6.8314021e-08 6797.795
4780 0.014599309 6.849402e-08 6798.1003
4790 0.014599995 6.8779943e-08 6798.4065
4800 0.014600684 6.9174339e-08 6798.7143
4810 0.014601378 6.9680779e-08 6799.0241
4820 0.014602078 7.0303936e-08 6799.3364
4830 0.014602784 7.1049693e-08 6799.6517
4840 0.014603498 7.1925284e-08 6799.9707
4850 0.014604222 7.2939475e-08 6800.294
4860 0.014604956 7.4102791e-08 6800.6221
4870 0.014605703 7.5427802e-08 6800.9557
4880 0.014606464 7.6929481e-08 6801.2958
4890 0.014607241 7.8625665e-08 6801.643
4900 0.014608036 8.0537626e-08 6801.9983
4910 0.01460885 8.2690811e-08 6802.3627
4920 0.014609688 8.5115787e-08 6802.7374
4930 0.014610551 8.7849474e-08 6803.1237
4940 0.014611443 9.0936752e-08 6803.5231
4950 0.014612368 9.4432608e-08 6803.9372
4960 0.01461333 9.8405013e-08 6804.3681
4970 0.014614334 1.0293885e-07 6804.8181
4980 0.014615386 1.0814135e-07 6805.2899
4990 0.014616494 1.1414984e-07 6805.7869
5000 0.014617666 1.2114278e-07 6806.313
Loop time of 9.26846 on 4 procs for 5000 steps with 32000 atoms
Performance: 0.006 ns/day, 4250.474 hours/ns, 539.464 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 | 4.6281 | 4.7789 | 5.1937 | 11.0 | 51.56
Neigh | 0.40488 | 0.41576 | 0.43895 | 2.1 | 4.49
Comm | 0.8478 | 1.2799 | 1.4349 | 22.1 | 13.81
Output | 0.0048099 | 0.016429 | 0.050251 | 15.2 | 0.18
Modify | 2.1042 | 2.1347 | 2.1706 | 1.6 | 23.03
Other | | 0.6427 | | | 6.93
Nlocal: 8000 ave 8033 max 7977 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nghost: 6061.25 ave 6085 max 6028 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 144002 ave 144601 max 143596 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 576008
Ave neighs/atom = 18.0003
Neighbor list builds = 67
Dangerous builds = 38
Total wall time: 0:00:09

196
examples/PACKAGES/USER-MISC/electron_stopping/log.20Mar19.elstop.only.g++.1 Normal file
View File

@ -0,0 +1,196 @@
LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Test case / example for fix electron/stopping
# One fast atom, no other interactions.
# Stopping only applied in a smaller box in the middle.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 1
Lattice spacing in x,y,z = 1 1 1
region rbox block -100 100 -100 100 -100 100
region rsmallbox block -90 90 -90 90 -90 90
create_box 1 rbox
Created orthogonal box = (-100 -100 -100) to (100 100 100)
1 by 1 by 1 MPI processor grid
mass 1 28.0855
create_atoms 1 single 0 0 0
Created 1 atoms
create_atoms CPU = 4.05312e-06 secs
velocity all set 1120 1620 389
pair_style zero 1
pair_coeff * * 1
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop minneigh 0 region rsmallbox
fix fnve all nve
compute ek all ke/atom
compute ektot all reduce sum c_ek
thermo 100
thermo_style custom step time dt f_fel c_ektot
#dump mydump all custom 200 elstop.only.dump id x y z vx vy vz fx fy fz c_ek
run 10000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3
ghost atom cutoff = 3
binsize = 1.5, bins = 134 134 134
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
(2) fix electron/stopping, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.31 | 13.31 | 13.31 Mbytes
Step Time Dt f_fel c_ektot
0 0 4.98128e-05 0 5865.5525
100 0.0049972222 5.0137252e-05 76.048699 5789.883
200 0.010027278 5.0467945e-05 151.67477 5714.2548
300 0.015090636 5.0803375e-05 226.8806 5639.0469
400 0.020187777 5.1143663e-05 301.6685 5564.2569
500 0.025319192 5.1488933e-05 376.04082 5489.8825
600 0.030485386 5.1839314e-05 449.99984 5415.9215
700 0.035686876 5.2194938e-05 523.54788 5342.3714
800 0.040924195 5.2555944e-05 596.68721 5269.23
900 0.046197886 5.2922477e-05 669.42011 5196.4951
1000 0.05150851 5.3294685e-05 741.74883 5124.1643
1100 0.056856642 5.3672723e-05 813.67563 5052.2355
1200 0.062229338 5.3731851e-05 824.43012 5041.1224
1300 0.067602524 5.3731851e-05 824.43012 5041.1224
1400 0.072978188 5.387166e-05 850.91948 5014.9907
1500 0.07838447 5.425887e-05 922.23961 4943.6685
1600 0.08382978 5.4652329e-05 993.16341 4872.7428
1700 0.089299984 5.4705935e-05 1002.3545 4863.198
1800 0.094770578 5.4705935e-05 1002.3545 4863.198
1900 0.10024117 5.4705935e-05 1002.3545 4863.198
2000 0.10571333 5.4819488e-05 1022.8338 4843.0716
2100 0.11121515 5.5222127e-05 1093.1986 4772.7048
2200 0.11675757 5.5631458e-05 1163.1724 4702.7291
2300 0.12234126 5.6047675e-05 1232.7573 4633.1422
2400 0.12796692 5.6470985e-05 1301.9555 4563.942
2500 0.13363527 5.6901598e-05 1370.7692 4495.1264
2600 0.13934706 5.7339739e-05 1439.2006 4426.6932
2700 0.14510304 5.7785637e-05 1507.2516 4358.6403
2800 0.150904 5.8239536e-05 1574.9245 4290.9655
2900 0.15675076 5.8701688e-05 1642.2213 4223.6668
3000 0.16264416 5.9172358e-05 1709.1441 4156.7422
3100 0.16858505 5.9651822e-05 1775.695 4090.1894
3200 0.17457434 6.0140369e-05 1841.8761 4024.0064
3300 0.18061294 6.0638302e-05 1907.6894 3958.1913
3400 0.18669814 6.0949329e-05 1947.6558 3917.8967
3500 0.19279307 6.0949329e-05 1947.6558 3917.8967
3600 0.198888 6.0949329e-05 1947.6558 3917.8967
3700 0.20498294 6.0949329e-05 1947.6558 3917.8967
3800 0.21107787 6.0949329e-05 1947.6558 3917.8967
3900 0.2171728 6.0949329e-05 1947.6558 3917.8967
4000 0.22326773 6.0949329e-05 1947.6558 3917.8967
4100 0.22936267 6.0949329e-05 1947.6558 3917.8967
4200 0.2354576 6.0949329e-05 1947.6558 3917.8967
4300 0.24155253 6.0949329e-05 1947.6558 3917.8967
4400 0.24764747 6.0949329e-05 1947.6558 3917.8967
4500 0.2537424 6.0949329e-05 1947.6558 3917.8967
4600 0.25983733 6.0949329e-05 1947.6558 3917.8967
4700 0.26593227 6.0949329e-05 1947.6558 3917.8967
4800 0.2720272 6.0949329e-05 1947.6558 3917.8967
4900 0.27812213 6.0949329e-05 1947.6558 3917.8967
5000 0.28421706 6.0949329e-05 1947.6558 3917.8967
5100 0.290312 6.0949329e-05 1947.6558 3917.8967
5200 0.29640693 6.0949329e-05 1947.6558 3917.8967
5300 0.30250186 6.0949329e-05 1947.6558 3917.8967
5400 0.3085968 6.0949329e-05 1947.6558 3917.8967
5500 0.31469173 6.0949329e-05 1947.6558 3917.8967
5600 0.32078666 6.0949329e-05 1947.6558 3917.8967
5700 0.32688159 6.0949329e-05 1947.6558 3917.8967
5800 0.33297653 6.0949329e-05 1947.6558 3917.8967
5900 0.33907146 6.0949329e-05 1947.6558 3917.8967
6000 0.34516639 6.0949329e-05 1947.6558 3917.8967
6100 0.35126133 6.0949329e-05 1947.6558 3917.8967
6200 0.35735626 6.0949329e-05 1947.6558 3917.8967
6300 0.36345119 6.0949329e-05 1947.6558 3917.8967
6400 0.36954612 6.0949329e-05 1947.6558 3917.8967
6500 0.37564106 6.0949329e-05 1947.6558 3917.8967
6600 0.38173599 6.0949329e-05 1947.6558 3917.8967
6700 0.38783092 6.0949329e-05 1947.6558 3917.8967
6800 0.39392586 6.0949329e-05 1947.6558 3917.8967
6900 0.40002079 6.0949329e-05 1947.6558 3917.8967
7000 0.40611572 6.0949329e-05 1947.6558 3917.8967
7100 0.41221066 6.0949329e-05 1947.6558 3917.8967
7200 0.41830559 6.0949329e-05 1947.6558 3917.8967
7300 0.42440052 6.0949329e-05 1947.6558 3917.8967
7400 0.43049545 6.0949329e-05 1947.6558 3917.8967
7500 0.43659039 6.0949329e-05 1947.6558 3917.8967
7600 0.44268532 6.0949329e-05 1947.6558 3917.8967
7700 0.44878025 6.0949329e-05 1947.6558 3917.8967
7800 0.45487519 6.0949329e-05 1947.6558 3917.8967
7900 0.46097012 6.0949329e-05 1947.6558 3917.8967
8000 0.46706505 6.0949329e-05 1947.6558 3917.8967
8100 0.47315998 6.0949329e-05 1947.6558 3917.8967
8200 0.47925492 6.0949329e-05 1947.6558 3917.8967
8300 0.48534985 6.0949329e-05 1947.6558 3917.8967
8400 0.49144478 6.0949329e-05 1947.6558 3917.8967
8500 0.49753972 6.0949329e-05 1947.6558 3917.8967
8600 0.50363465 6.0949329e-05 1947.6558 3917.8967
8700 0.50972958 6.0949329e-05 1947.6558 3917.8967
8800 0.51582452 6.0949329e-05 1947.6558 3917.8967
8900 0.52191945 6.0949329e-05 1947.6558 3917.8967
9000 0.52801438 6.0949329e-05 1947.6558 3917.8967
9100 0.53410931 6.0949329e-05 1947.6558 3917.8967
9200 0.54020425 6.0949329e-05 1947.6558 3917.8967
9300 0.54629918 6.0949329e-05 1947.6558 3917.8967
9400 0.55239411 6.0949329e-05 1947.6558 3917.8967
9500 0.55848905 6.0949329e-05 1947.6558 3917.8967
9600 0.56458398 6.0949329e-05 1947.6558 3917.8967
9700 0.57067891 6.0949329e-05 1947.6558 3917.8967
9800 0.57677384 6.0949329e-05 1947.6558 3917.8967
9900 0.58286878 6.0949329e-05 1947.6558 3917.8967
10000 0.58896371 6.0949329e-05 1947.6558 3917.8967
Loop time of 1.25184 on 1 procs for 10000 steps with 1 atoms
Performance: 42.066 ns/day, 0.571 hours/ns, 7988.216 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.05
Neigh | 1.2134 | 1.2134 | 1.2134 | 0.0 | 96.93
Comm | 0.02822 | 0.02822 | 0.02822 | 0.0 | 2.25
Output | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.14
Modify | 0.0052147 | 0.0052147 | 0.0052147 | 0.0 | 0.42
Other | | 0.002664 | | | 0.21
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 960
Dangerous builds = 568
Total wall time: 0:00:01

196
examples/PACKAGES/USER-MISC/electron_stopping/log.20Mar19.elstop.only.g++.4 Normal file
View File

@ -0,0 +1,196 @@
LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Test case / example for fix electron/stopping
# One fast atom, no other interactions.
# Stopping only applied in a smaller box in the middle.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 1
Lattice spacing in x,y,z = 1 1 1
region rbox block -100 100 -100 100 -100 100
region rsmallbox block -90 90 -90 90 -90 90
create_box 1 rbox
Created orthogonal box = (-100 -100 -100) to (100 100 100)
1 by 2 by 2 MPI processor grid
mass 1 28.0855
create_atoms 1 single 0 0 0
Created 1 atoms
create_atoms CPU = 1.19209e-05 secs
velocity all set 1120 1620 389
pair_style zero 1
pair_coeff * * 1
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop minneigh 0 region rsmallbox
fix fnve all nve
compute ek all ke/atom
compute ektot all reduce sum c_ek
thermo 100
thermo_style custom step time dt f_fel c_ektot
#dump mydump all custom 200 elstop.only.dump id x y z vx vy vz fx fy fz c_ek
run 10000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3
ghost atom cutoff = 3
binsize = 1.5, bins = 134 134 134
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
(2) fix electron/stopping, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.637 | 4.2 | 5.887 Mbytes
Step Time Dt f_fel c_ektot
0 0 4.98128e-05 0 5865.5525
100 0.0049972222 5.0137252e-05 76.048699 5789.883
200 0.010027278 5.0467945e-05 151.67477 5714.2548
300 0.015090636 5.0803375e-05 226.8806 5639.0469
400 0.020187777 5.1143663e-05 301.6685 5564.2569
500 0.025319192 5.1488933e-05 376.04082 5489.8825
600 0.030485386 5.1839314e-05 449.99984 5415.9215
700 0.035686876 5.2194938e-05 523.54788 5342.3714
800 0.040924195 5.2555944e-05 596.68721 5269.23
900 0.046197886 5.2922477e-05 669.42011 5196.4951
1000 0.05150851 5.3294685e-05 741.74883 5124.1643
1100 0.056856642 5.3672723e-05 813.67563 5052.2355
1200 0.062229338 5.3731851e-05 824.43012 5041.1224
1300 0.067602524 5.3731851e-05 824.43012 5041.1224
1400 0.072978188 5.387166e-05 850.91948 5014.9907
1500 0.07838447 5.425887e-05 922.23961 4943.6685
1600 0.08382978 5.4652329e-05 993.16341 4872.7428
1700 0.089299984 5.4705935e-05 1002.3545 4863.198
1800 0.094770578 5.4705935e-05 1002.3545 4863.198
1900 0.10024117 5.4705935e-05 1002.3545 4863.198
2000 0.10571333 5.4819488e-05 1022.8338 4843.0716
2100 0.11121515 5.5222127e-05 1093.1986 4772.7048
2200 0.11675757 5.5631458e-05 1163.1724 4702.7291
2300 0.12234126 5.6047675e-05 1232.7573 4633.1422
2400 0.12796692 5.6470985e-05 1301.9555 4563.942
2500 0.13363527 5.6901598e-05 1370.7692 4495.1264
2600 0.13934706 5.7339739e-05 1439.2006 4426.6932
2700 0.14510304 5.7785637e-05 1507.2516 4358.6403
2800 0.150904 5.8239536e-05 1574.9245 4290.9655
2900 0.15675076 5.8701688e-05 1642.2213 4223.6668
3000 0.16264416 5.9172358e-05 1709.1441 4156.7422
3100 0.16858505 5.9651822e-05 1775.695 4090.1894
3200 0.17457434 6.0140369e-05 1841.8761 4024.0064
3300 0.18061294 6.0638302e-05 1907.6894 3958.1913
3400 0.18669814 6.0949329e-05 1947.6558 3917.8967
3500 0.19279307 6.0949329e-05 1947.6558 3917.8967
3600 0.198888 6.0949329e-05 1947.6558 3917.8967
3700 0.20498294 6.0949329e-05 1947.6558 3917.8967
3800 0.21107787 6.0949329e-05 1947.6558 3917.8967
3900 0.2171728 6.0949329e-05 1947.6558 3917.8967
4000 0.22326773 6.0949329e-05 1947.6558 3917.8967
4100 0.22936267 6.0949329e-05 1947.6558 3917.8967
4200 0.2354576 6.0949329e-05 1947.6558 3917.8967
4300 0.24155253 6.0949329e-05 1947.6558 3917.8967
4400 0.24764747 6.0949329e-05 1947.6558 3917.8967
4500 0.2537424 6.0949329e-05 1947.6558 3917.8967
4600 0.25983733 6.0949329e-05 1947.6558 3917.8967
4700 0.26593227 6.0949329e-05 1947.6558 3917.8967
4800 0.2720272 6.0949329e-05 1947.6558 3917.8967
4900 0.27812213 6.0949329e-05 1947.6558 3917.8967
5000 0.28421706 6.0949329e-05 1947.6558 3917.8967
5100 0.290312 6.0949329e-05 1947.6558 3917.8967
5200 0.29640693 6.0949329e-05 1947.6558 3917.8967
5300 0.30250186 6.0949329e-05 1947.6558 3917.8967
5400 0.3085968 6.0949329e-05 1947.6558 3917.8967
5500 0.31469173 6.0949329e-05 1947.6558 3917.8967
5600 0.32078666 6.0949329e-05 1947.6558 3917.8967
5700 0.32688159 6.0949329e-05 1947.6558 3917.8967
5800 0.33297653 6.0949329e-05 1947.6558 3917.8967
5900 0.33907146 6.0949329e-05 1947.6558 3917.8967
6000 0.34516639 6.0949329e-05 1947.6558 3917.8967
6100 0.35126133 6.0949329e-05 1947.6558 3917.8967
6200 0.35735626 6.0949329e-05 1947.6558 3917.8967
6300 0.36345119 6.0949329e-05 1947.6558 3917.8967
6400 0.36954612 6.0949329e-05 1947.6558 3917.8967
6500 0.37564106 6.0949329e-05 1947.6558 3917.8967
6600 0.38173599 6.0949329e-05 1947.6558 3917.8967
6700 0.38783092 6.0949329e-05 1947.6558 3917.8967
6800 0.39392586 6.0949329e-05 1947.6558 3917.8967
6900 0.40002079 6.0949329e-05 1947.6558 3917.8967
7000 0.40611572 6.0949329e-05 1947.6558 3917.8967
7100 0.41221066 6.0949329e-05 1947.6558 3917.8967
7200 0.41830559 6.0949329e-05 1947.6558 3917.8967
7300 0.42440052 6.0949329e-05 1947.6558 3917.8967
7400 0.43049545 6.0949329e-05 1947.6558 3917.8967
7500 0.43659039 6.0949329e-05 1947.6558 3917.8967
7600 0.44268532 6.0949329e-05 1947.6558 3917.8967
7700 0.44878025 6.0949329e-05 1947.6558 3917.8967
7800 0.45487519 6.0949329e-05 1947.6558 3917.8967
7900 0.46097012 6.0949329e-05 1947.6558 3917.8967
8000 0.46706505 6.0949329e-05 1947.6558 3917.8967
8100 0.47315998 6.0949329e-05 1947.6558 3917.8967
8200 0.47925492 6.0949329e-05 1947.6558 3917.8967
8300 0.48534985 6.0949329e-05 1947.6558 3917.8967
8400 0.49144478 6.0949329e-05 1947.6558 3917.8967
8500 0.49753972 6.0949329e-05 1947.6558 3917.8967
8600 0.50363465 6.0949329e-05 1947.6558 3917.8967
8700 0.50972958 6.0949329e-05 1947.6558 3917.8967
8800 0.51582452 6.0949329e-05 1947.6558 3917.8967
8900 0.52191945 6.0949329e-05 1947.6558 3917.8967
9000 0.52801438 6.0949329e-05 1947.6558 3917.8967
9100 0.53410931 6.0949329e-05 1947.6558 3917.8967
9200 0.54020425 6.0949329e-05 1947.6558 3917.8967
9300 0.54629918 6.0949329e-05 1947.6558 3917.8967
9400 0.55239411 6.0949329e-05 1947.6558 3917.8967
9500 0.55848905 6.0949329e-05 1947.6558 3917.8967
9600 0.56458398 6.0949329e-05 1947.6558 3917.8967
9700 0.57067891 6.0949329e-05 1947.6558 3917.8967
9800 0.57677384 6.0949329e-05 1947.6558 3917.8967
9900 0.58286878 6.0949329e-05 1947.6558 3917.8967
10000 0.58896371 6.0949329e-05 1947.6558 3917.8967
Loop time of 1.38891 on 4 procs for 10000 steps with 1 atoms
Performance: 37.915 ns/day, 0.633 hours/ns, 7199.876 timesteps/s
94.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0004971 | 0.00060463 | 0.00069618 | 0.0 | 0.04
Neigh | 1.1005 | 1.1507 | 1.2839 | 7.2 | 82.85
Comm | 0.025918 | 0.026382 | 0.027041 | 0.3 | 1.90
Output | 0.0016336 | 0.005001 | 0.01507 | 8.2 | 0.36
Modify | 0.059378 | 0.20196 | 0.25453 | 18.3 | 14.54
Other | | 0.00422 | | | 0.30
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 960
Dangerous builds = 568
Total wall time: 0:00:01

6006
examples/PACKAGES/USER-MISC/entropy/Na_MendelevM_2014.eam.fs Normal file
View File

File diff suppressed because it is too large Load Diff

8211
examples/PACKAGES/USER-MISC/entropy/data.interface Normal file
View File

File diff suppressed because it is too large Load Diff

34
examples/PACKAGES/USER-MISC/entropy/in.entropy Normal file
View File

@ -0,0 +1,34 @@
echo both
units metal
atom_style full
read_data data.interface
mass 1 22.98977
neigh_modify delay 10 every 1
pair_style eam/fs
pair_coeff * * Na_MendelevM_2014.eam.fs Na
timestep 0.002
thermo 500
neighbor 4. bin
# Define computes
# Global density, no average
compute 1 all entropy/atom 0.25 7.75
# Local density, no average
compute 2 all entropy/atom 0.25 7.75 local yes
# Global density, average over neighbors
compute 3 all entropy/atom 0.25 7.75 avg yes 5.
# Local density, average over neighbors
compute 4 all entropy/atom 0.25 7.75 avg yes 5. local yes
dump myDump all custom 500 dump.interface id type x y z c_1 c_2 c_3 c_4
fix 1 all nph x 1. 1. 10.
fix 2 all temp/csvr 350. 350. 0.1 64582
run 1000

126
examples/PACKAGES/USER-MISC/entropy/log.entropy Normal file
View File

@ -0,0 +1,126 @@
LAMMPS (18 Feb 2020)
units metal
atom_style full
read_data data.interface
Reading data file ...
triclinic box = (0 0 0) to (138.4 34.57 34.57) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
reading atoms ...
4096 atoms
reading velocities ...
4096 velocities
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
special bonds CPU = 0.00048995 secs
read_data CPU = 0.0104239 secs
mass 1 22.98977
neigh_modify delay 10 every 1
pair_style eam/fs
pair_coeff * * Na_MendelevM_2014.eam.fs Na
timestep 0.002
thermo 500
neighbor 4. bin
# Define computes
# Global density, no average
compute 1 all entropy/atom 0.25 7.75
# Local density, no average
compute 2 all entropy/atom 0.25 7.75 local yes
# Global density, average over neighbors
compute 3 all entropy/atom 0.25 7.75 avg yes 5.
# Local density, average over neighbors
compute 4 all entropy/atom 0.25 7.75 avg yes 5. local yes
dump myDump all custom 500 dump.interface id type x y z c_1 c_2 c_3 c_4
fix 1 all nph x 1. 1. 10.
fix 2 all temp/csvr 350. 350. 0.1 64582
run 1000
WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136)
WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136)
WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136)
WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13.2
ghost atom cutoff = 13.2
binsize = 6.6, bins = 21 6 6
5 neighbor lists, perpetual/occasional/extra = 3 2 0
(1) pair eam/fs, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
(2) compute entropy/atom, occasional, copy from (4)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) compute entropy/atom, occasional, copy from (4)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(4) compute entropy/atom, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
(5) compute entropy/atom, perpetual, copy from (4)
attributes: full, newton on, ghost
pair build: copy
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.002
Per MPI rank memory allocation (min/avg/max) = 58.81 | 58.81 | 58.81 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 346.29871 -4285.222 0 -4101.9191 594.65353 165399.75
500 359.33769 -4285.2472 0 -4095.0424 472.02043 165847.09
1000 348.99683 -4276.2282 0 -4091.4971 149.38771 166965.86
Loop time of 20.309 on 1 procs for 1000 steps with 4096 atoms
Performance: 8.509 ns/day, 2.821 hours/ns, 49.239 timesteps/s
99.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 17.851 | 17.851 | 17.851 | 0.0 | 87.89
Bond | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00
Neigh | 1.5377 | 1.5377 | 1.5377 | 0.0 | 7.57
Comm | 0.083142 | 0.083142 | 0.083142 | 0.0 | 0.41
Output | 0.59598 | 0.59598 | 0.59598 | 0.0 | 2.93
Modify | 0.20727 | 0.20727 | 0.20727 | 0.0 | 1.02
Other | | 0.03411 | | | 0.17
Nlocal: 4096 ave 4096 max 4096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 11116 ave 11116 max 11116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 486987 ave 486987 max 486987 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 973974 ave 973974 max 973974 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 973974
Ave neighs/atom = 237.787
Ave special neighs/atom = 0
Neighbor list builds = 13
Dangerous builds = 0
Total wall time: 0:00:20

116
examples/PACKAGES/USER-MISC/extep/BN.data Normal file
View File

@ -0,0 +1,116 @@
info: BN sample with r_BN=1.45
100 atoms
2 atom types
0.0 21.75000000 xlo xhi
0.0 12.55736835 ylo yhi
0.0 50.00000000 zlo zhi
Masses
1 10.811
2 14.0067
Atoms
1 1 0.00000000 0.00000000 0.00000000
2 2 1.45000000 0.00000000 0.00000000
3 1 2.17500000 1.25573684 0.00000000
4 2 3.62500000 1.25573684 0.00000000
5 1 0.00000000 2.51147367 0.00000000
6 2 1.45000000 2.51147367 0.00000000
7 1 2.17500000 3.76721051 0.00000000
8 2 3.62500000 3.76721051 0.00000000
9 1 0.00000000 5.02294734 0.00000000
10 2 1.45000000 5.02294734 0.00000000
11 1 2.17500000 6.27868418 0.00000000
12 2 3.62500000 6.27868418 0.00000000
13 1 0.00000000 7.53442101 0.00000000
14 2 1.45000000 7.53442101 0.00000000
15 1 2.17500000 8.79015785 0.00000000
16 2 3.62500000 8.79015785 0.00000000
17 1 0.00000000 10.04589468 0.00000000
18 2 1.45000000 10.04589468 0.00000000
19 1 2.17500000 11.30163152 0.00000000
20 2 3.62500000 11.30163152 0.00000000
21 1 4.35000000 0.00000000 0.00000000
22 2 5.80000000 0.00000000 0.00000000
23 1 6.52500000 1.25573684 0.00000000
24 2 7.97500000 1.25573684 0.00000000
25 1 4.35000000 2.51147367 0.00000000
26 2 5.80000000 2.51147367 0.00000000
27 1 6.52500000 3.76721051 0.00000000
28 2 7.97500000 3.76721051 0.00000000
29 1 4.35000000 5.02294734 0.00000000
30 2 5.80000000 5.02294734 0.00000000
31 1 6.52500000 6.27868418 0.00000000
32 2 7.97500000 6.27868418 0.00000000
33 1 4.35000000 7.53442101 0.00000000
34 2 5.80000000 7.53442101 0.00000000
35 1 6.52500000 8.79015785 0.00000000
36 2 7.97500000 8.79015785 0.00000000
37 1 4.35000000 10.04589468 0.00000000
38 2 5.80000000 10.04589468 0.00000000
39 1 6.52500000 11.30163152 0.00000000
40 2 7.97500000 11.30163152 0.00000000
41 1 8.70000000 0.00000000 0.00000000
42 2 10.15000000 0.00000000 0.00000000
43 1 10.87500000 1.25573684 0.00000000
44 2 12.32500000 1.25573684 0.00000000
45 1 8.70000000 2.51147367 0.00000000
46 2 10.15000000 2.51147367 0.00000000
47 1 10.87500000 3.76721051 0.00000000
48 2 12.32500000 3.76721051 0.00000000
49 1 8.70000000 5.02294734 0.00000000
50 2 10.15000000 5.02294734 0.00000000
51 1 10.87500000 6.27868418 0.00000000
52 2 12.32500000 6.27868418 0.00000000
53 1 8.70000000 7.53442101 0.00000000
54 2 10.15000000 7.53442101 0.00000000
55 1 10.87500000 8.79015785 0.00000000
56 2 12.32500000 8.79015785 0.00000000
57 1 8.70000000 10.04589468 0.00000000
58 2 10.15000000 10.04589468 0.00000000
59 1 10.87500000 11.30163152 0.00000000
60 2 12.32500000 11.30163152 0.00000000
61 1 13.05000000 0.00000000 0.00000000
62 2 14.50000000 0.00000000 0.00000000
63 1 15.22500000 1.25573684 0.00000000
64 2 16.67500000 1.25573684 0.00000000
65 1 13.05000000 2.51147367 0.00000000
66 2 14.50000000 2.51147367 0.00000000
67 1 15.22500000 3.76721051 0.00000000
68 2 16.67500000 3.76721051 0.00000000
69 1 13.05000000 5.02294734 0.00000000
70 2 14.50000000 5.02294734 0.00000000
71 1 15.22500000 6.27868418 0.00000000
72 2 16.67500000 6.27868418 0.00000000
73 1 13.05000000 7.53442101 0.00000000
74 2 14.50000000 7.53442101 0.00000000
75 1 15.22500000 8.79015785 0.00000000
76 2 16.67500000 8.79015785 0.00000000
77 1 13.05000000 10.04589468 0.00000000
78 2 14.50000000 10.04589468 0.00000000
79 1 15.22500000 11.30163152 0.00000000
80 2 16.67500000 11.30163152 0.00000000
81 1 17.40000000 0.00000000 0.00000000
82 2 18.85000000 0.00000000 0.00000000
83 1 19.57500000 1.25573684 0.00000000
84 2 21.02500000 1.25573684 0.00000000
85 1 17.40000000 2.51147367 0.00000000
86 2 18.85000000 2.51147367 0.00000000
87 1 19.57500000 3.76721051 0.00000000
88 2 21.02500000 3.76721051 0.00000000
89 1 17.40000000 5.02294734 0.00000000
90 2 18.85000000 5.02294734 0.00000000
91 1 19.57500000 6.27868418 0.00000000
92 2 21.02500000 6.27868418 0.00000000
93 1 17.40000000 7.53442101 0.00000000
94 2 18.85000000 7.53442101 0.00000000
95 1 19.57500000 8.79015785 0.00000000
96 2 21.02500000 8.79015785 0.00000000
97 1 17.40000000 10.04589468 0.00000000
98 2 18.85000000 10.04589468 0.00000000
99 1 19.57500000 11.30163152 0.00000000
100 2 21.02500000 11.30163152 0.00000000

Some files were not shown because too many files have changed in this diff Show More