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

clean up doc src

Browse Source
This commit is contained in:
Steve Plimpton
2016-10-06 13:00:46 -06:00
parent 02bfa898ee
commit 493873fb93
458 changed files with 16897 additions and 11014 deletions
Download Patch File Download Diff File Expand all files Collapse all files

23
examples/cmap/log.23Sep16.cmap.g++.1 → examples/cmap/log.5Oct16.cmap.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (21 Sep 2016)
LAMMPS (5 Oct 2016)
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
units real
@ -18,6 +18,7 @@ pair_style lj/charmm/coul/charmm 8 12
pair_modify mix arithmetic
fix cmap all cmap charmm22.cmap
Reading potential file charmm22.cmap with DATE: 2016-09-26
fix_modify cmap energy yes
read_data gagg.data fix cmap crossterm CMAP
@ -169,21 +170,21 @@ Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro
98000 27.895969 -0.7496449 1.3072185 4.2611888 4.3726077 -2.1320701 0.15376665
99000 28.517889 -1.2183957 1.279778 3.957647 4.2638434 -2.2888407 0.042705003
100000 28.109211 -1.2538948 0.83671785 4.3734766 4.544545 -2.3076497 0.042189096
Loop time of 2.96683 on 1 procs for 100000 steps with 34 atoms
Loop time of 2.84552 on 1 procs for 100000 steps with 34 atoms
Performance: 5824.390 ns/day, 0.004 hours/ns, 33705.963 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 6072.706 ns/day, 0.004 hours/ns, 35142.973 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 | 0.98759 | 0.98759 | 0.98759 | 0.0 | 33.29
Bond | 1.6463 | 1.6463 | 1.6463 | 0.0 | 55.49
Neigh | 0.007688 | 0.007688 | 0.007688 | 0.0 | 0.26
Comm | 0.012214 | 0.012214 | 0.012214 | 0.0 | 0.41
Output | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.03
Modify | 0.25684 | 0.25684 | 0.25684 | 0.0 | 8.66
Other | | 0.05519 | | | 1.86
Pair | 0.94207 | 0.94207 | 0.94207 | 0.0 | 33.11
Bond | 1.6125 | 1.6125 | 1.6125 | 0.0 | 56.67
Neigh | 0.0073986 | 0.0073986 | 0.0073986 | 0.0 | 0.26
Comm | 0.012739 | 0.012739 | 0.012739 | 0.0 | 0.45
Output | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.03
Modify | 0.21483 | 0.21483 | 0.21483 | 0.0 | 7.55
Other | | 0.05524 | | | 1.94
Nlocal: 34 ave 34 max 34 min
Histogram: 1 0 0 0 0 0 0 0 0 0

23
examples/cmap/log.23Sep16.cmap.g++.4 → examples/cmap/log.5Oct16.cmap.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (21 Sep 2016)
LAMMPS (5 Oct 2016)
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
units real
@ -18,6 +18,7 @@ pair_style lj/charmm/coul/charmm 8 12
pair_modify mix arithmetic
fix cmap all cmap charmm22.cmap
Reading potential file charmm22.cmap with DATE: 2016-09-26
fix_modify cmap energy yes
read_data gagg.data fix cmap crossterm CMAP
@ -169,21 +170,21 @@ Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro
98000 27.981746 -1.2380545 0.84847869 4.311441 4.7340377 -2.4270441 0.023565612
99000 27.476625 -0.8569146 0.82550381 4.1656963 4.4064921 -2.4169708 0.160814
100000 26.121325 -0.63610855 1.0803389 4.9257118 4.7073263 -2.4010334 0.066303044
Loop time of 2.60487 on 4 procs for 100000 steps with 34 atoms
Loop time of 2.693 on 4 procs for 100000 steps with 34 atoms
Performance: 6633.735 ns/day, 0.004 hours/ns, 38389.667 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 6416.646 ns/day, 0.004 hours/ns, 37133.367 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.066848 | 0.26055 | 0.6843 | 48.6 | 10.00
Bond | 0.067332 | 0.45486 | 0.93545 | 55.1 | 17.46
Neigh | 0.0078266 | 0.007863 | 0.0078835 | 0.0 | 0.30
Comm | 0.41829 | 1.3207 | 1.8951 | 50.8 | 50.70
Output | 0.0033038 | 0.0036355 | 0.0040481 | 0.4 | 0.14
Modify | 0.040861 | 0.15162 | 0.27091 | 27.3 | 5.82
Other | | 0.4057 | | | 15.57
Pair | 0.065478 | 0.2501 | 0.63682 | 45.6 | 9.29
Bond | 0.066944 | 0.44772 | 0.88814 | 53.7 | 16.63
Neigh | 0.0076509 | 0.0077319 | 0.0078275 | 0.1 | 0.29
Comm | 0.57917 | 1.4166 | 1.9823 | 46.9 | 52.60
Output | 0.0033755 | 0.0035856 | 0.0037644 | 0.2 | 0.13
Modify | 0.03866 | 0.1366 | 0.23978 | 24.6 | 5.07
Other | | 0.4306 | | | 15.99
Nlocal: 8.5 ave 15 max 2 min
Histogram: 1 1 0 0 0 0 0 0 1 1