jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13138 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-02-19 23:57:47 +00:00
parent 8589d37527
commit 7043895ff4
10 changed files with 9705 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
examples/README
View File

@ -94,6 +94,7 @@ shear: sideways shear applied to 2d solid, with and without a void
snap: use of SNAP potential for Ta
srd: stochastic rotation dynamics (SRD) particles as solvent
snap: NVE dynamics for BCC tantalum crystal using SNAP potential
streitz: Streitz-Mintmire potential for Al2O3
tad: temperature-accelerated dynamics of vacancy diffusion in bulk Si
voronoi: test of Voronoi tesselation in compute voronoi/atom

7007
examples/streitz/AlO.eam.alloy Normal file
View File

File diff suppressed because it is too large Load Diff

8
examples/streitz/AlO.streitz Normal file
View File

@ -0,0 +1,8 @@
# DATE: 2015-02-19 CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
# Streitz-Mintmire electrostatic plus (ES+) potential (AKA charge transfer ionic potential) for Al2O3
# Edited by Ray Shan (Sandia)
# must be used with "units metal" in LAMMPS
# X (eV) J (eV) gamma (1/ang) zeta (1/ang) Z (e)
Al 0.000000 10.328655 0.000000 0.968438 0.763905
O 5.484763 14.035715 0.000000 2.143957 0.000000

2171
examples/streitz/data.streitz Normal file
View File

File diff suppressed because it is too large Load Diff

50
examples/streitz/in.streitz.ewald Normal file
View File

@ -0,0 +1,50 @@
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.streitz
group type1 type 1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qcat equal 2.8
variable qani equal -${qcat}*count(type1)/count(type2)
set group type1 charge ${qcat}
set group type2 charge ${qani}
variable qsum equal count(type1)*c_q1+count(type2)*c_q2
# Ewald sum for coul/streitz
pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
kspace_style ewald 1e-6
# Wolf sum for coul/streitz
#pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
pair_coeff * * coul/streitz AlO.streitz Al O
pair_coeff * * eam/alloy AlO.eam.alloy Al O
neighbor 1.0 bin
neigh_modify every 10 delay 0 check yes
timestep 0.0004
thermo_style custom step temp etotal pe evdwl ecoul elong &
c_q1 c_q2 v_qsum press spcpu
thermo_modify norm yes
thermo 10
velocity all create 300.0 42128
fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
fix 2 all nve
run 100

50
examples/streitz/in.streitz.wolf Normal file
View File

@ -0,0 +1,50 @@
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.streitz
group type1 type 1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qcat equal 2.8
variable qani equal -${qcat}*count(type1)/count(type2)
set group type1 charge ${qcat}
set group type2 charge ${qani}
variable qsum equal count(type1)*c_q1+count(type2)*c_q2
# Ewald sum for coul/streitz
#pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
#kspace_style ewald 1e-6
# Wolf sum for coul/streitz
pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
pair_coeff * * coul/streitz AlO.streitz Al O
pair_coeff * * eam/alloy AlO.eam.alloy Al O
neighbor 1.0 bin
neigh_modify every 10 delay 0 check yes
timestep 0.0004
thermo_style custom step temp etotal pe evdwl ecoul elong &
c_q1 c_q2 v_qsum press spcpu
thermo_modify norm yes
thermo 10
velocity all create 300.0 42128
fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
fix 2 all nve
run 100

111
examples/streitz/log.streitz.ewald.19Feb15.linux.1 Normal file
View File

@ -0,0 +1,111 @@
LAMMPS (16 Feb 2015)
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.streitz
orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
1 by 1 by 1 MPI processor grid
reading atoms ...
2160 atoms
group type1 type 1
864 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
1296 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qcat equal 2.8
variable qani equal -${qcat}*count(type1)/count(type2)
variable qani equal -2.8*count(type1)/count(type2)
set group type1 charge ${qcat}
set group type1 charge 2.8
864 settings made for charge
set group type2 charge ${qani}
set group type2 charge -1.86666666666667
1296 settings made for charge
variable qsum equal count(type1)*c_q1+count(type2)*c_q2
# Ewald sum for coul/streitz
pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
kspace_style pppm 1e-6
# Wolf sum for coul/streitz
#pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
pair_coeff * * coul/streitz AlO.streitz Al O
pair_coeff * * eam/alloy AlO.eam.alloy Al O
Reading potential file AlO.eam.alloy with DATE: 2015-02-19
neighbor 1.0 bin
neigh_modify every 10 delay 0 check yes
timestep 0.0004
thermo_style custom step temp etotal pe evdwl ecoul elong c_q1 c_q2 v_qsum press spcpu
thermo_modify norm yes
thermo 10
velocity all create 300.0 42128
fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
fix 2 all nve
run 100
PPPM initialization ...
WARNING: For better accuracy use 'pair_modify table 0' (../kspace.cpp:325)
G vector (1/distance) = 0.312067
grid = 54 60 54
stencil order = 5
estimated absolute RMS force accuracy = 2.14637e-05
estimated relative force accuracy = 1.49057e-06
using double precision FFTs
3d grid and FFT values/proc = 249307 174960
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
master list distance cutoff = 13
Memory usage per processor = 68.0137 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU
0 300 -6.3402648 -6.3790249 -2.7952901 10.304302 -13.888037 2.8665317 -1.9110211 2.7284841e-12 -26072.38 0
10 272.45438 -6.3403051 -6.3755063 -2.790294 10.277076 -13.862288 2.8636996 -1.9091331 -2.2737368e-12 -21774.248 1.0258776
20 219.94332 -6.340243 -6.3686598 -2.7790336 10.278005 -13.867631 2.8638745 -1.9092497 2.2737368e-12 -16694.093 1.0991882
30 179.36166 -6.3401897 -6.3633633 -2.7689124 10.276578 -13.871029 2.8639192 -1.9092795 4.5474735e-13 -12974.446 1.0985568
40 162.6854 -6.3401782 -6.3611972 -2.7652026 10.259213 -13.855207 2.8621763 -1.9081176 2.2737368e-12 -12735.742 1.099401
50 152.76284 -6.340189 -6.359926 -2.7673923 10.217907 -13.810441 2.8575296 -1.9050197 2.7284841e-12 -14532.815 1.1011081
60 138.38078 -6.3402052 -6.3580841 -2.7714511 10.170646 -13.757279 2.8519579 -1.9013052 -7.730705e-12 -15656.516 1.1002124
70 134.95726 -6.3401899 -6.3576264 -2.7740776 10.148683 -13.732232 2.8492767 -1.8995178 3.1832315e-12 -14160.756 1.1022792
80 161.55091 -6.3401297 -6.3610022 -2.7741364 10.171874 -13.75874 2.8520584 -1.9013723 -5.9117156e-12 -9666.7511 1.0962745
90 207.33026 -6.3400313 -6.3668184 -2.7713862 10.230461 -13.825893 2.8591985 -1.9061323 3.1832315e-12 -2531.0201 1.09851
100 233.80643 -6.339937 -6.3701448 -2.7659476 10.293322 -13.897519 2.8668083 -1.9112055 -3.6379788e-12 6120.7834 1.0938448
Loop time of 91.6543 on 1 procs for 100 steps with 2160 atoms
Pair time (%) = 40.669 (44.3721)
Kspce time (%) = 3.11322 (3.3967)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0146234 (0.015955)
Outpt time (%) = 0.000924826 (0.00100904)
Other time (%) = 47.8566 (52.2142)
Nlocal: 2160 ave 2160 max 2160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 14994 ave 14994 max 14994 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1.17893e+06 ave 1.17893e+06 max 1.17893e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 2.35786e+06 ave 2.35786e+06 max 2.35786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0

107
examples/streitz/log.streitz.ewald.19Feb15.linux.4 Normal file
View File

@ -0,0 +1,107 @@
LAMMPS (16 Feb 2015)
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.streitz
orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
1 by 2 by 2 MPI processor grid
reading atoms ...
2160 atoms
group type1 type 1
864 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
1296 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qcat equal 2.8
variable qani equal -${qcat}*count(type1)/count(type2)
variable qani equal -2.8*count(type1)/count(type2)
set group type1 charge ${qcat}
set group type1 charge 2.8
864 settings made for charge
set group type2 charge ${qani}
set group type2 charge -1.86666666666667
1296 settings made for charge
variable qsum equal count(type1)*c_q1+count(type2)*c_q2
# Ewald sum for coul/streitz
pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
kspace_style ewald 1e-6
# Wolf sum for coul/streitz
#pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
pair_coeff * * coul/streitz AlO.streitz Al O
pair_coeff * * eam/alloy AlO.eam.alloy Al O
Reading potential file AlO.eam.alloy with DATE: 2015-02-19
neighbor 1.0 bin
neigh_modify every 10 delay 0 check yes
timestep 0.0004
thermo_style custom step temp etotal pe evdwl ecoul elong c_q1 c_q2 v_qsum press spcpu
thermo_modify norm yes
thermo 10
velocity all create 300.0 42128
fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
fix 2 all nve
run 100
Ewald initialization ...
G vector (1/distance) = 0.310132
estimated absolute RMS force accuracy = 1.9688e-05
estimated relative force accuracy = 1.36725e-06
KSpace vectors: actual max1d max3d = 2541 11 6083
kxmax kymax kzmax = 10 11 10
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
master list distance cutoff = 13
Memory usage per processor = 14.8576 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801925 2.8665317 -1.9110211 4.5474735e-13 -26072.6 0
10 272.45429 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.214 3.6370816
20 219.94295 -6.3402438 -6.3686605 -2.7790335 10.192018 -13.781645 2.8638746 -1.9092497 -4.5474735e-13 -16694.015 3.7869952
30 179.36109 -6.3401905 -6.363364 -2.7689124 10.190566 -13.785018 2.8639192 -1.9092795 9.094947e-13 -12974.238 3.8192926
40 162.68485 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -4.5474735e-13 -12735.472 3.920062
50 152.76249 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 4.5474735e-13 -14532.583 3.7525128
60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671968 2.851958 -1.9013053 4.5474735e-13 -15656.298 3.3005261
70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063527 -13.647077 2.8492769 -1.8995179 -1.3642421e-12 -14160.655 3.355735
80 161.55082 -6.3401305 -6.3610029 -2.7741365 10.086553 -13.673419 2.8520585 -1.9013723 0 -9666.5793 3.3567142
90 207.3301 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591985 -1.9061323 0 -2530.8682 3.3502979
100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668082 -1.9112055 -4.5474735e-13 6120.8881 3.3195196
Loop time of 28.2106 on 4 procs for 100 steps with 2160 atoms
Pair time (%) = 11.1197 (39.4167)
Kspce time (%) = 1.29535 (4.59173)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0762554 (0.270308)
Outpt time (%) = 0.00115907 (0.00410864)
Other time (%) = 15.7181 (55.7171)
Nlocal: 540 ave 540 max 540 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 8994 ave 8994 max 8994 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 294732 ave 294732 max 294732 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 589464 ave 589464 max 589464 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0

100
examples/streitz/log.streitz.wolf.19Feb15.linux.1 Normal file
View File

@ -0,0 +1,100 @@
LAMMPS (16 Feb 2015)
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.streitz
orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
1 by 1 by 1 MPI processor grid
reading atoms ...
2160 atoms
group type1 type 1
864 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
1296 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qcat equal 2.8
variable qani equal -${qcat}*count(type1)/count(type2)
variable qani equal -2.8*count(type1)/count(type2)
set group type1 charge ${qcat}
set group type1 charge 2.8
864 settings made for charge
set group type2 charge ${qani}
set group type2 charge -1.86666666666667
1296 settings made for charge
variable qsum equal count(type1)*c_q1+count(type2)*c_q2
# Ewald sum for coul/streitz
#pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
#kspace_style ewald 1e-6
# Wolf sum for coul/streitz
pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
pair_coeff * * coul/streitz AlO.streitz Al O
pair_coeff * * eam/alloy AlO.eam.alloy Al O
Reading potential file AlO.eam.alloy with DATE: 2015-02-19
neighbor 1.0 bin
neigh_modify every 10 delay 0 check yes
timestep 0.0004
thermo_style custom step temp etotal pe evdwl ecoul elong c_q1 c_q2 v_qsum press spcpu
thermo_modify norm yes
thermo 10
velocity all create 300.0 42128
fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
fix 2 all nve
run 100
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
master list distance cutoff = 13
Memory usage per processor = 42.889 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 2.7284841e-12 -25874.942 0
10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -5.9117156e-12 -21564.556 0.80309312
20 220.54622 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -2.7284841e-12 -16449.483 0.85307492
30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 -4.0927262e-12 -12688.515 0.85132792
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 5.9117156e-12 -12334.208 0.85162604
50 153.73808 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 -1.3642421e-12 -13908.747 0.85314959
60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 -2.7284841e-12 -14717.564 0.84952939
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 4.5474735e-13 -12982.145 0.84585695
80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 9.094947e-13 -8388.9494 0.8653011
90 205.15419 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -9.094947e-13 -1208.0269 0.86572501
100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -1.8189894e-12 7331.3742 0.86504622
Loop time of 117.645 on 1 procs for 100 steps with 2160 atoms
Pair time (%) = 69.2129 (58.8318)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0104485 (0.00888132)
Outpt time (%) = 0.000833988 (0.0007089)
Other time (%) = 48.4212 (41.1586)
Nlocal: 2160 ave 2160 max 2160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 14994 ave 14994 max 14994 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1.17893e+06 ave 1.17893e+06 max 1.17893e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 2.35786e+06 ave 2.35786e+06 max 2.35786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0

100
examples/streitz/log.streitz.wolf.19Feb15.linux.4 Normal file
View File

@ -0,0 +1,100 @@
LAMMPS (16 Feb 2015)
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.streitz
orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
1 by 2 by 2 MPI processor grid
reading atoms ...
2160 atoms
group type1 type 1
864 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
1296 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qcat equal 2.8
variable qani equal -${qcat}*count(type1)/count(type2)
variable qani equal -2.8*count(type1)/count(type2)
set group type1 charge ${qcat}
set group type1 charge 2.8
864 settings made for charge
set group type2 charge ${qani}
set group type2 charge -1.86666666666667
1296 settings made for charge
variable qsum equal count(type1)*c_q1+count(type2)*c_q2
# Ewald sum for coul/streitz
#pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
#kspace_style ewald 1e-6
# Wolf sum for coul/streitz
pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
pair_coeff * * coul/streitz AlO.streitz Al O
pair_coeff * * eam/alloy AlO.eam.alloy Al O
Reading potential file AlO.eam.alloy with DATE: 2015-02-19
neighbor 1.0 bin
neigh_modify every 10 delay 0 check yes
timestep 0.0004
thermo_style custom step temp etotal pe evdwl ecoul elong c_q1 c_q2 v_qsum press spcpu
thermo_modify norm yes
thermo 10
velocity all create 300.0 42128
fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
fix 2 all nve
run 100
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
master list distance cutoff = 13
Memory usage per processor = 13.4993 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 4.5474735e-13 -25874.956 0
10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -1.3642421e-12 -21564.555 2.5368258
20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -1.3642421e-12 -16449.483 2.7928265
30 180.22123 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 1.3642421e-12 -12688.521 2.77078
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 -9.094947e-13 -12334.216 2.7848078
50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 4.5474735e-13 -13908.735 2.7815539
60 139.12639 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.901608 0 -14717.582 3.2282139
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.152 3.2626153
80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -4.5474735e-13 -8388.9691 3.2231707
90 205.15418 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -1.3642421e-12 -1208.0315 3.2301545
100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675276 -1.9116851 0 7331.4547 3.2611713
Loop time of 33.7451 on 4 procs for 100 steps with 2160 atoms
Pair time (%) = 18.3646 (54.4215)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0638899 (0.189331)
Outpt time (%) = 0.00117451 (0.00348053)
Other time (%) = 15.3154 (45.3856)
Nlocal: 540 ave 540 max 540 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 8994 ave 8994 max 8994 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 294732 ave 294732 max 294732 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 589464 ave 589464 max 589464 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0