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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14609 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-02-15 18:04:59 +00:00
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89
examples/qeq/log.15May15.qeq.buck.g++.1
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LAMMPS (30 Apr 2015)
# This example demonstrates the use of various fix qeq variants with
# that defines and uses charges, in this case pair_style buck/coul/long
units metal
atom_style charge
read_data data.aC
orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203)
1 by 1 by 1 MPI processor grid
reading atoms ...
1200 atoms
pair_style buck/coul/long 12.0
pair_coeff 2 2 1388.77 .3623188 175.0
pair_coeff 1 2 18003 .2052124 133.5381
pair_coeff 1 1 0 .1 0
kspace_style ewald 1e-6
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
group type1 type 1
400 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
800 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
thermo_style custom step pe c_q1 c_q2 v_qtot
thermo 1
timestep 0.0001
velocity all create 300.0 1281937
fix 1 all nve
#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2
#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2
fix 2 all qeq/dynamic 1 10 1.0e-2 100 param.qeq2
run 10
Ewald initialization ...
G vector (1/distance) = 0.305064
estimated absolute RMS force accuracy = 2.07629e-05
estimated relative force accuracy = 1.44191e-06
KSpace vectors: actual max1d max3d = 1696 10 4630
kxmax kymax kzmax = 9 9 10
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 13
Memory usage per processor = 11.5639 Mbytes
Step PotEng q1 q2 qtot
0 -3427.2912 0.85155361 -0.4257768 1.9326762e-12
1 -3427.2952 0.85155361 -0.4257768 1.9326762e-12
2 -3427.3702 0.85155361 -0.4257768 1.9326762e-12
3 -3427.5147 0.85155361 -0.4257768 1.9326762e-12
4 -3427.7293 0.85155361 -0.4257768 1.9326762e-12
5 -3428.0139 0.85155361 -0.4257768 1.9326762e-12
6 -3437.0197 0.85284334 -0.42642167 1.080025e-12
7 -3439.6557 0.85317232 -0.42658616 1.1368684e-12
8 -3442.0863 0.85345972 -0.42672986 7.9580786e-13
9 -3446.9116 0.85409203 -0.42704601 1.3642421e-12
10 -3447.5546 0.85409203 -0.42704601 1.3642421e-12
Loop time of 0.45708 on 1 procs for 10 steps with 1200 atoms
Pair time (%) = 0.221585 (48.4783)
Kspce time (%) = 0.175467 (38.3887)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000458956 (0.10041)
Outpt time (%) = 0.000310183 (0.0678618)
Other time (%) = 0.0592589 (12.9647)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8100 ave 8100 max 8100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 367600 ave 367600 max 367600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 367600
Ave neighs/atom = 306.333
Neighbor list builds = 0
Dangerous builds = 0

89
examples/qeq/log.15May15.qeq.buck.g++.4
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LAMMPS (30 Apr 2015)
# This example demonstrates the use of various fix qeq variants with
# that defines and uses charges, in this case pair_style buck/coul/long
units metal
atom_style charge
read_data data.aC
orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203)
1 by 2 by 2 MPI processor grid
reading atoms ...
1200 atoms
pair_style buck/coul/long 12.0
pair_coeff 2 2 1388.77 .3623188 175.0
pair_coeff 1 2 18003 .2052124 133.5381
pair_coeff 1 1 0 .1 0
kspace_style ewald 1e-6
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
group type1 type 1
400 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
800 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
thermo_style custom step pe c_q1 c_q2 v_qtot
thermo 1
timestep 0.0001
velocity all create 300.0 1281937
fix 1 all nve
#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2
#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2
fix 2 all qeq/dynamic 1 10 1.0e-2 100 param.qeq2
run 10
Ewald initialization ...
G vector (1/distance) = 0.305064
estimated absolute RMS force accuracy = 2.07629e-05
estimated relative force accuracy = 1.44191e-06
KSpace vectors: actual max1d max3d = 1696 10 4630
kxmax kymax kzmax = 9 9 10
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 13
Memory usage per processor = 6.8508 Mbytes
Step PotEng q1 q2 qtot
0 -3427.2912 0.85155361 -0.4257768 -2.8421709e-13
1 -3427.2952 0.85155361 -0.4257768 -2.8421709e-13
2 -3427.3702 0.85155361 -0.4257768 -2.8421709e-13
3 -3427.5147 0.85155361 -0.4257768 -2.8421709e-13
4 -3427.7293 0.85155361 -0.4257768 -2.8421709e-13
5 -3428.0139 0.85155361 -0.4257768 -2.8421709e-13
6 -3437.0197 0.85284334 -0.42642167 -1.7053026e-13
7 -3439.6557 0.85317232 -0.42658616 0
8 -3442.0863 0.85345972 -0.42672986 -2.2737368e-13
9 -3446.9116 0.85409203 -0.42704601 -2.8421709e-13
10 -3447.5546 0.85409203 -0.42704601 -2.8421709e-13
Loop time of 0.125494 on 4 procs for 10 steps with 1200 atoms
Pair time (%) = 0.059635 (47.5203)
Kspce time (%) = 0.0468448 (37.3284)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00145698 (1.16099)
Outpt time (%) = 0.000434399 (0.346151)
Other time (%) = 0.0171227 (13.6442)
Nlocal: 300 ave 300 max 300 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4875 ave 4880 max 4870 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 91900 ave 93081 max 90719 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 367600
Ave neighs/atom = 306.333
Neighbor list builds = 0
Dangerous builds = 0

93
examples/qeq/log.15May15.qeq.reaxc.g++.1
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LAMMPS (30 Apr 2015)
# This example demonstrates the use of various fix qeq variants with pair reax/c
# You can comment in/out various versions below
#
# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when
# used with pair_style reax/c, provided that the QEq parameters are the same.
#
# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that
# the QEq parameters are the same. These two styles can also be used with
# pair_style reax/c.
units real
atom_style charge
read_data data.CHO
orthogonal box = (0 0 0) to (25 25 25)
1 by 1 by 1 MPI processor grid
reading atoms ...
105 atoms
pair_style reax/c NULL checkqeq no
pair_coeff * * ffield.reax.cho H C O
neighbor 1 bin
neigh_modify every 1 delay 0 check yes
group type1 type 1
60 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
25 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
group type3 type 3
20 atoms in group type3
compute charge3 type3 property/atom q
compute q3 type3 reduce ave c_charge3
variable qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3
thermo_style custom step pe c_q1 c_q2 c_q3 v_qtot
thermo 1
velocity all create 300.0 1281937
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax
#fix 2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1
#fix 2 all qeq/point 1 10.0 1e-6 400 param.qeq1
#fix 2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1
timestep 0.25
run 10
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 11
Memory usage per processor = 15.3036 Mbytes
Step PotEng q1 q2 q3 qtot
0 -10226.557 0.095634063 -0.15658793 -0.091167279 4.4408921e-16
1 -10225.799 0.095649584 -0.1566219 -0.091171371 7.1054274e-15
2 -10223.656 0.095669731 -0.15666714 -0.091175264 -6.4392935e-15
3 -10220.276 0.095691257 -0.15671597 -0.091178813 2.6645353e-15
4 -10215.894 0.095714363 -0.15676887 -0.091182006 -3.1086245e-15
5 -10210.804 0.095733863 -0.15681398 -0.09118412 6.6613381e-16
6 -10205.342 0.095751253 -0.15685427 -0.091185918 -1.110223e-15
7 -10199.848 0.095762028 -0.1568795 -0.091186707 8.8817842e-15
8 -10194.646 0.095767243 -0.15689184 -0.091186932 -2.4424907e-15
9 -10190.016 0.095760528 -0.15687664 -0.091185782 -4.4408921e-16
10 -10186.168 0.095748006 -0.15684815 -0.09118383 1.110223e-15
Loop time of 0.039912 on 1 procs for 10 steps with 105 atoms
Pair time (%) = 0.0349674 (87.6113)
Neigh time (%) = 0 (0)
Comm time (%) = 3.19481e-05 (0.0800464)
Outpt time (%) = 0.000178099 (0.446229)
Other time (%) = 0.00473452 (11.8624)
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3417 ave 3417 max 3417 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3417
Ave neighs/atom = 32.5429
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation

93
examples/qeq/log.15May15.qeq.reaxc.g++.4
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LAMMPS (30 Apr 2015)
# This example demonstrates the use of various fix qeq variants with pair reax/c
# You can comment in/out various versions below
#
# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when
# used with pair_style reax/c, provided that the QEq parameters are the same.
#
# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that
# the QEq parameters are the same. These two styles can also be used with
# pair_style reax/c.
units real
atom_style charge
read_data data.CHO
orthogonal box = (0 0 0) to (25 25 25)
1 by 2 by 2 MPI processor grid
reading atoms ...
105 atoms
pair_style reax/c NULL checkqeq no
pair_coeff * * ffield.reax.cho H C O
neighbor 1 bin
neigh_modify every 1 delay 0 check yes
group type1 type 1
60 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
25 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
group type3 type 3
20 atoms in group type3
compute charge3 type3 property/atom q
compute q3 type3 reduce ave c_charge3
variable qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3
thermo_style custom step pe c_q1 c_q2 c_q3 v_qtot
thermo 1
velocity all create 300.0 1281937
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax
#fix 2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1
#fix 2 all qeq/point 1 10.0 1e-6 400 param.qeq1
#fix 2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1
timestep 0.25
run 10
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 11
Memory usage per processor = 11.1055 Mbytes
Step PotEng q1 q2 q3 qtot
0 -10226.557 0.095633919 -0.15658765 -0.091167194 1.7763568e-15
1 -10225.799 0.0956503 -0.15662357 -0.09117143 2.8865799e-15
2 -10223.656 0.095669684 -0.15666698 -0.091175327 1.110223e-15
3 -10220.276 0.095691296 -0.15671615 -0.091178696 0
4 -10215.894 0.09571384 -0.15676787 -0.091181678 8.8817842e-16
5 -10210.804 0.095734178 -0.15681468 -0.09118418 1.3322676e-15
6 -10205.342 0.095751126 -0.15685409 -0.091185769 4.4408921e-16
7 -10199.848 0.095762403 -0.15688037 -0.091186751 0
8 -10194.646 0.095766449 -0.15689014 -0.091186673 -4.4408921e-16
9 -10190.016 0.095761078 -0.15687818 -0.09118551 -4.4408921e-16
10 -10186.168 0.095747223 -0.15684634 -0.091183742 0
Loop time of 0.0218442 on 4 procs for 10 steps with 105 atoms
Pair time (%) = 0.0141552 (64.8007)
Neigh time (%) = 0 (0)
Comm time (%) = 0.001894 (8.67048)
Outpt time (%) = 0.000422478 (1.93405)
Other time (%) = 0.00537252 (24.5947)
Nlocal: 26.25 ave 35 max 15 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Nghost: 300 ave 357 max 239 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 1025.25 ave 1468 max 405 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 4101
Ave neighs/atom = 39.0571
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation