lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

updates to MD protocol and examples

This commit is contained in:
Steven J. Plimpton 2018-08-28 17:08:52 -06:00
parent cb318f55e9
commit 83d453e78b
52 changed files with 1848 additions and 240 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
examples/COUPLE/lammps_mc/README
View File

@ -26,21 +26,25 @@ Build LAMMPS and the MC client code
First, build LAMMPS with its MESSAGE package installed:
cd lammps/lib/message
python Install.py -m -z # build CSlib with MPI and ZMQ support
cd lammps/src
make yes-message
make mpi
% cd lammps/lib/message
% python Install.py -m -z # build CSlib with MPI and ZMQ support
% python Install.py -s -z # also build serial lib and ZMQ support
% cd lammps/src
% make yes-message
% make mpi
You can leave off the -z if you do not have ZMQ on your system.
Next build the MC client code:
Next build the MC client code, which will link with the serial CSlib.
First edit the Makefile in this dir. The CSLIB variable should be the
path to where the LAMMPS lib/message dir is on your system. If you
built the CSlib without ZMQ support you will also need to
comment/uncomment two lines. Then you can just type "make" and you
should get an "mc" executable.
comment/uncomment two lines. Then you can just type
% make
and you should get an "mc" executable.
----------------

40
examples/COUPLE/lammps_mc/log.23Jul18.zmq.g++.1 → examples/COUPLE/lammps_mc/log.28Aug18.file.g++.1
View File

@ -1,10 +1,10 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones Monte Carlo server script
variable mode index file
if "${mode} == file" then "message server mc file tmp.couple" elif "${mode} == zmq" "message server mc zmq *:5555"
message server mc zmq *:5555
message server mc file tmp.couple
variable x index 5
variable y index 5
variable z index 5
@ -24,7 +24,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000612974 secs
Time spent = 0.000649929 secs
mass 1 1.0
pair_style lj/cut 2.5
@ -58,7 +58,7 @@ Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6176881 -5.0221006
Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms
46.6% CPU use with 1 MPI tasks x no OpenMP threads
93.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -85,9 +85,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7723127 0 -4.6166327 -5.015531
Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 atoms
Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms
157.3% CPU use with 1 MPI tasks x no OpenMP threads
93.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -97,7 +97,7 @@ 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 | | 1.907e-06 | | |100.00
Other | | 2.146e-06 | | |100.00
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -119,9 +119,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press
100 0.7565013 -5.7565768 0 -4.6240944 0.22436405
Loop time of 9.53674e-07 on 1 procs for 0 steps with 500 atoms
Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 atoms
209.7% CPU use with 1 MPI tasks x no OpenMP threads
157.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -131,7 +131,7 @@ 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 | | 9.537e-07 | | |100.00
Other | | 1.907e-06 | | |100.00
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -153,9 +153,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press
200 0.73505651 -5.7181381 0 -4.6177585 0.37629943
Loop time of 9.53674e-07 on 1 procs for 0 steps with 500 atoms
Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms
209.7% CPU use with 1 MPI tasks x no OpenMP threads
139.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -165,7 +165,7 @@ 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 | | 9.537e-07 | | |100.00
Other | | 2.146e-06 | | |100.00
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -187,9 +187,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press
300 0.76300831 -5.768304 0 -4.6260806 0.15954325
Loop time of 0 on 1 procs for 0 steps with 500 atoms
Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
139.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -199,7 +199,7 @@ 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 | | 0 | | | 0.00
Other | | 2.146e-06 | | |100.00
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -221,9 +221,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press
400 0.72469448 -5.7077332 0 -4.6228655 0.47669832
Loop time of 0 on 1 procs for 0 steps with 500 atoms
Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
157.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -233,7 +233,7 @@ 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 | | 0 | | | 0.00
Other | | 1.907e-06 | | |100.00
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -251,4 +251,4 @@ Step Temp E_pair E_mol TotEng Press
400 0.72469448 -5.713463 0 -4.6285954 0.44859547
450 0.75305735 -5.7518283 0 -4.6245015 0.34658587
500 0.73092571 -5.7206337 0 -4.6264379 0.43715809
Total wall time: 0:00:00
Total wall time: 0:00:02

40
examples/COUPLE/lammps_mc/log.23Jul18.file.g++.4 → examples/COUPLE/lammps_mc/log.28Aug18.file.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones Monte Carlo server script
variable mode index file
@ -24,7 +24,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000604868 secs
Time spent = 0.000592947 secs
mass 1 1.0
pair_style lj/cut 2.5
@ -56,9 +56,9 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6176881 -5.0221006
Loop time of 3.09944e-06 on 4 procs for 0 steps with 500 atoms
Loop time of 3.8147e-06 on 4 procs for 0 steps with 500 atoms
72.6% CPU use with 4 MPI tasks x no OpenMP threads
59.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -68,7 +68,7 @@ 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 | | 3.099e-06 | | |100.00
Other | | 3.815e-06 | | |100.00
Nlocal: 125 ave 125 max 125 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -85,9 +85,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7723127 0 -4.6166327 -5.015531
Loop time of 3.33786e-06 on 4 procs for 0 steps with 500 atoms
Loop time of 3.03984e-06 on 4 procs for 0 steps with 500 atoms
119.8% CPU use with 4 MPI tasks x no OpenMP threads
106.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -97,7 +97,7 @@ 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 | | 3.338e-06 | | |100.00
Other | | 3.04e-06 | | |100.00
Nlocal: 125 ave 125 max 125 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -119,9 +119,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press
100 0.75891559 -5.7609392 0 -4.6248426 0.20981291
Loop time of 3.51667e-06 on 4 procs for 0 steps with 500 atoms
Loop time of 3.75509e-06 on 4 procs for 0 steps with 500 atoms
113.7% CPU use with 4 MPI tasks x no OpenMP threads
113.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -131,7 +131,7 @@ 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 | | 3.517e-06 | | |100.00
Other | | 3.755e-06 | | |100.00
Nlocal: 125 ave 126 max 124 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -153,9 +153,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press
200 0.73111257 -5.7143906 0 -4.6199151 0.37126023
Loop time of 2.92063e-06 on 4 procs for 0 steps with 500 atoms
Loop time of 2.563e-06 on 4 procs for 0 steps with 500 atoms
119.8% CPU use with 4 MPI tasks x no OpenMP threads
117.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -165,7 +165,7 @@ 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 | | 2.921e-06 | | |100.00
Other | | 2.563e-06 | | |100.00
Nlocal: 125 ave 126 max 123 min
Histogram: 1 0 0 0 0 0 1 0 0 2
@ -187,9 +187,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press
300 0.76392796 -5.7725589 0 -4.6289588 0.17994628
Loop time of 3.39746e-06 on 4 procs for 0 steps with 500 atoms
Loop time of 3.99351e-06 on 4 procs for 0 steps with 500 atoms
117.7% CPU use with 4 MPI tasks x no OpenMP threads
93.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -199,7 +199,7 @@ 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 | | 3.397e-06 | | |100.00
Other | | 3.994e-06 | | |100.00
Nlocal: 125 ave 128 max 121 min
Histogram: 1 0 0 0 0 1 0 1 0 1
@ -221,9 +221,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press
400 0.7319047 -5.7158168 0 -4.6201554 0.49192039
Loop time of 3.39746e-06 on 4 procs for 0 steps with 500 atoms
Loop time of 3.57628e-06 on 4 procs for 0 steps with 500 atoms
117.7% CPU use with 4 MPI tasks x no OpenMP threads
111.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -233,7 +233,7 @@ 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 | | 3.397e-06 | | |100.00
Other | | 3.576e-06 | | |100.00
Nlocal: 125 ave 132 max 118 min
Histogram: 1 0 0 0 0 2 0 0 0 1

24
examples/COUPLE/lammps_mc/log.23Jul18.file.g++.1 → examples/COUPLE/lammps_mc/log.28Aug18.zmq.g++.1
View File

@ -1,10 +1,10 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones Monte Carlo server script
variable mode index file
if "${mode} == file" then "message server mc file tmp.couple" elif "${mode} == zmq" "message server mc zmq *:5555"
message server mc file tmp.couple
message server mc zmq *:5555
variable x index 5
variable y index 5
variable z index 5
@ -24,7 +24,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000633001 secs
Time spent = 0.000741005 secs
mass 1 1.0
pair_style lj/cut 2.5
@ -85,9 +85,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7723127 0 -4.6166327 -5.015531
Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms
Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 atoms
46.6% CPU use with 1 MPI tasks x no OpenMP threads
52.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -97,7 +97,7 @@ 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 | | 2.146e-06 | | |100.00
Other | | 1.907e-06 | | |100.00
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -119,9 +119,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press
100 0.7565013 -5.7565768 0 -4.6240944 0.22436405
Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 atoms
Loop time of 1.19209e-06 on 1 procs for 0 steps with 500 atoms
157.3% CPU use with 1 MPI tasks x no OpenMP threads
83.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -131,7 +131,7 @@ 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 | | 1.907e-06 | | |100.00
Other | | 1.192e-06 | | |100.00
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -189,7 +189,7 @@ Step Temp E_pair E_mol TotEng Press
300 0.76300831 -5.768304 0 -4.6260806 0.15954325
Loop time of 9.53674e-07 on 1 procs for 0 steps with 500 atoms
314.6% CPU use with 1 MPI tasks x no OpenMP threads
104.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -223,7 +223,7 @@ Step Temp E_pair E_mol TotEng Press
400 0.72469448 -5.7077332 0 -4.6228655 0.47669832
Loop time of 9.53674e-07 on 1 procs for 0 steps with 500 atoms
314.6% CPU use with 1 MPI tasks x no OpenMP threads
209.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -251,4 +251,4 @@ Step Temp E_pair E_mol TotEng Press
400 0.72469448 -5.713463 0 -4.6285954 0.44859547
450 0.75305735 -5.7518283 0 -4.6245015 0.34658587
500 0.73092571 -5.7206337 0 -4.6264379 0.43715809
Total wall time: 0:00:02
Total wall time: 0:00:00

36
examples/COUPLE/lammps_mc/log.23Jul18.zmq.g++.4 → examples/COUPLE/lammps_mc/log.28Aug18.zmq.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones Monte Carlo server script
variable mode index file
@ -24,7 +24,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000566006 secs
Time spent = 0.000576019 secs
mass 1 1.0
pair_style lj/cut 2.5
@ -56,9 +56,9 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6176881 -5.0221006
Loop time of 4.29153e-06 on 4 procs for 0 steps with 500 atoms
Loop time of 4.76837e-06 on 4 procs for 0 steps with 500 atoms
99.0% CPU use with 4 MPI tasks x no OpenMP threads
89.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -68,7 +68,7 @@ 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 | | 4.292e-06 | | |100.00
Other | | 4.768e-06 | | |100.00
Nlocal: 125 ave 125 max 125 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -85,9 +85,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7723127 0 -4.6166327 -5.015531
Loop time of 3.57628e-06 on 4 procs for 0 steps with 500 atoms
Loop time of 3.45707e-06 on 4 procs for 0 steps with 500 atoms
97.9% CPU use with 4 MPI tasks x no OpenMP threads
94.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -97,7 +97,7 @@ 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 | | 3.576e-06 | | |100.00
Other | | 3.457e-06 | | |100.00
Nlocal: 125 ave 125 max 125 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -119,9 +119,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press
100 0.75891559 -5.7609392 0 -4.6248426 0.20981291
Loop time of 3.09944e-06 on 4 procs for 0 steps with 500 atoms
Loop time of 3.03984e-06 on 4 procs for 0 steps with 500 atoms
121.0% CPU use with 4 MPI tasks x no OpenMP threads
115.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -131,7 +131,7 @@ 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 | | 3.099e-06 | | |100.00
Other | | 3.04e-06 | | |100.00
Nlocal: 125 ave 126 max 124 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -153,9 +153,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press
200 0.73111257 -5.7143906 0 -4.6199151 0.37126023
Loop time of 2.14577e-06 on 4 procs for 0 steps with 500 atoms
Loop time of 2.38419e-06 on 4 procs for 0 steps with 500 atoms
139.8% CPU use with 4 MPI tasks x no OpenMP threads
125.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -165,7 +165,7 @@ 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 | | 2.146e-06 | | |100.00
Other | | 2.384e-06 | | |100.00
Nlocal: 125 ave 126 max 123 min
Histogram: 1 0 0 0 0 0 1 0 0 2
@ -187,9 +187,9 @@ run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press
300 0.76392796 -5.7725589 0 -4.6289588 0.17994628
Loop time of 1.90735e-06 on 4 procs for 0 steps with 500 atoms
Loop time of 2.44379e-06 on 4 procs for 0 steps with 500 atoms
157.3% CPU use with 4 MPI tasks x no OpenMP threads
112.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -199,7 +199,7 @@ 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 | | 1.907e-06 | | |100.00
Other | | 2.444e-06 | | |100.00
Nlocal: 125 ave 128 max 121 min
Histogram: 1 0 0 0 0 1 0 1 0 1
@ -223,7 +223,7 @@ Step Temp E_pair E_mol TotEng Press
400 0.7319047 -5.7158168 0 -4.6201554 0.49192039
Loop time of 2.14577e-06 on 4 procs for 0 steps with 500 atoms
151.5% CPU use with 4 MPI tasks x no OpenMP threads
139.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total

7
examples/COUPLE/lammps_mc/mc.cpp
View File

@ -92,9 +92,10 @@ CSlib *cs_create(char *mode, char *arg)
// MC class
// ----------------------------------------------------------------------
MC::MC(char *mcfile, CSlib *cs_caller)
MC::MC(char *mcfile, void *cs_caller)
//MC::MC(char *mcfile, CSlib *cs_caller)
{
cs = cs_caller;
cs_void = cs_caller;
// setup MC params
@ -125,6 +126,8 @@ void MC::run()
enum{NATOMS=1,EINIT,DISPLACE,ACCEPT,RUN};
CSlib *cs = (CSlib *) cs_void;
// one-time request for atom count from MD
// allocate 1d coord buffer

4
examples/COUPLE/lammps_mc/mc.h
View File

@ -14,7 +14,7 @@ class MC {
int naccept; // # of accepted MC events
int nattempt; // # of attempted MC events
MC(char *, class CSlib *);
MC(char *, void *);
~MC();
void run();
@ -32,7 +32,7 @@ class MC {
int seed; // RNG seed
class RanPark *random;
class CSlib *cs; // messaging library
void *cs_void; // messaging library
void options(char *);
};

3
examples/COUPLE/lammps_vasp/README
View File

@ -40,7 +40,8 @@ You can run the vasp_wrap.py script as-is to test that the coupling
between it and LAMMPS is functional. This will use the included
vasprun.xml file output by a previous VASP run.
But the as-is version of vasp_wrap.py will not attempt to run VASP.
But note that the as-is version of vasp_wrap.py will not attempt to
run VASP.
To do this, you must edit the 1st vaspcmd line at the top of
vasp_wrapper.py to be the launch command needed to run VASP on your

119
examples/COUPLE/lammps_vasp/vasp_wrap.py
View File

@ -13,18 +13,25 @@
# creates VASP inputs
# invokes VASP to calculate self-consistent energy of that config
# reads VASP outputs
# sends message with energy, forces, virial to client
# sends message with energy, forces, pressure to client
# NOTES:
# check to insure basic VASP input files are in place?
# worry about archiving VASP input/output in special filenames or dirs?
# how to get ordering (by type) of VASP atoms vs LAMMPS atoms
# create one initial permutation vector?
# could archive VASP input/output in special filenames or dirs?
# need to check that POTCAR file is consistent with atom ordering?
# could make syntax for launching VASP more flexible
# e.g. command-line arg for # of procs
# detect if VASP had an error and return ERROR field, e.g. non-convergence ??
import sys,subprocess
import xml.etree.ElementTree as ET
from __future__ import print_function
import sys
version = sys.version_info[0]
if version == 3:
sys.exit("The CSlib python wrapper does not yet support python 3")
import subprocess
import xml.etree.ElementTree as ET
from cslib import CSlib
# comment out 2nd line once 1st line is correct for your system
@ -36,8 +43,8 @@ vaspcmd = "touch tmp"
# enums matching FixClientMD class in LAMMPS
SETUP,STEP = range(1,2+1)
UNITS,DIM,NATOMS,NTYPES,BOXLO,BOXHI,BOXTILT,TYPES,COORDS,CHARGE = range(1,10+1)
FORCES,ENERGY,VIRIAL = range(1,3+1)
DIM,PERIODICITY,ORIGIN,BOX,NATOMS,NTYPES,TYPES,COORDS,UNITS,CHARGE = range(1,10+1)
FORCES,ENERGY,VIRIAL,ERROR = range(1,4+1)
# -------------------------------------
# functions
@ -45,7 +52,7 @@ FORCES,ENERGY,VIRIAL = range(1,3+1)
# error message and exit
def error(txt):
print "ERROR:",txt
print("ERROR:",txt)
sys.exit(1)
# -------------------------------------
@ -88,9 +95,9 @@ def poscar_write(poscar,natoms,ntypes,types,coords,box):
psnew.write(psold[0])
psnew.write(psold[1])
psnew.write("%g 0.0 0.0\n" % box[0])
psnew.write("0.0 %g 0.0\n" % box[1])
psnew.write("0.0 0.0 %g\n" % box[2])
psnew.write("%g %g %g\n" % (box[0],box[1],box[2]))
psnew.write("%g %g %g\n" % (box[3],box[4],box[5]))
psnew.write("%g %g %g\n" % (box[6],box[7],box[8]))
psnew.write(psold[5])
psnew.write(psold[6])
@ -149,6 +156,7 @@ def vasprun_read():
sxx = stensor[0][0]
syy = stensor[1][1]
szz = stensor[2][2]
# symmetrize off-diagonal components
sxy = 0.5 * (stensor[0][1] + stensor[1][0])
sxz = 0.5 * (stensor[0][2] + stensor[2][0])
syz = 0.5 * (stensor[1][2] + stensor[2][1])
@ -164,7 +172,7 @@ def vasprun_read():
# command-line args
if len(sys.argv) != 3:
print "Syntax: python vasp_wrap.py file/zmq POSCARfile"
print("Syntax: python vasp_wrap.py file/zmq POSCARfile")
sys.exit(1)
mode = sys.argv[1]
@ -173,7 +181,7 @@ poscar_template = sys.argv[2]
if mode == "file": cs = CSlib(1,mode,"tmp.couple",None)
elif mode == "zmq": cs = CSlib(1,mode,"*:5555",None)
else:
print "Syntax: python vasp_wrap.py file/zmq POSCARfile"
print("Syntax: python vasp_wrap.py file/zmq POSCARfile")
sys.exit(1)
natoms,ntypes,box = vasp_setup(poscar_template)
@ -196,30 +204,87 @@ while 1:
msgID,nfield,fieldID,fieldtype,fieldlen = cs.recv()
if msgID < 0: break
# could generalize this to be more like ServerMD class
# allow for box size, atom types, natoms, etc
# unpack coords from client
# create VASP input
# NOTE: generalize this for general list of atom types
coords = cs.unpack(COORDS,1)
#types = cs.unpack(2);
types = 2*[1]
# SETUP receive at beginning of each run
# required fields: DIM, PERIODICTY, ORIGIN, BOX,
# NATOMS, NTYPES, TYPES, COORDS
# optional fields: others in enum above, but VASP ignores them
if msgID == SETUP:
origin = []
box = []
natoms_recv = ntypes_recv = 0
types = []
coords = []
for field in fieldID:
if field == DIM:
dim = cs.unpack_int(DIM)
if dim != 3: error("VASP only performs 3d simulations")
elif field == PERIODICITY:
periodicity = cs.unpack(PERIODICITY,1)
if not periodicity[0] or not periodicity[1] or not periodicity[2]:
error("VASP wrapper only currently supports fully periodic systems")
elif field == ORIGIN:
origin = cs.unpack(ORIGIN,1)
elif field == BOX:
box = cs.unpack(BOX,1)
elif field == NATOMS:
natoms_recv = cs.unpack_int(NATOMS)
if natoms != natoms_recv:
error("VASP wrapper mis-match in number of atoms")
elif field == NTYPES:
ntypes_recv = cs.unpack_int(NTYPES)
if ntypes != ntypes_recv:
error("VASP wrapper mis-match in number of atom types")
elif field == TYPES:
types = cs.unpack(TYPES,1)
elif field == COORDS:
coords = cs.unpack(COORDS,1)
if not origin or not box or not natoms or not ntypes or \
not types or not coords:
error("Required VASP wrapper setup field not received");
# STEP receive at each timestep of run or minimization
# required fields: COORDS
# optional fields: ORIGIN, BOX
elif msgID == STEP:
coords = []
for field in fieldID:
if field == COORDS:
coords = cs.unpack(COORDS,1)
elif field == ORIGIN:
origin = cs.unpack(ORIGIN,1)
elif field == BOX:
box = cs.unpack(BOX,1)
if not coords: error("Required VASP wrapper step field not received");
else: error("VASP wrapper received unrecognized message")
# create POSCAR file
poscar_write(poscar_template,natoms,ntypes,types,coords,box)
# invoke VASP
print "\nLaunching VASP ..."
print vaspcmd
print("\nLaunching VASP ...")
print(vaspcmd)
subprocess.check_output(vaspcmd,stderr=subprocess.STDOUT,shell=True)
# process VASP output
energy,forces,virial = vasprun_read()
# return forces, energy, virial to client
# convert VASP kilobars to bars
for i,value in enumerate(virial): virial[i] *= 1000.0
# return forces, energy, pressure to client
cs.send(msgID,3);
cs.pack(FORCES,4,3*natoms,forces)

17
examples/message/README
View File

@ -26,6 +26,9 @@ lmp_mpi -v x 10 -v y 10 -v z 20 # 8000 particles
This applies to either in.message or in.message.client
You can also run the in.message scripts with an NPT integrator
instead of NVE, if you comment/uncomment the correct lines.
The client and server script define a "mode" variable
which can be set to file, zmq, mpi/one, or mpi/two,
as illustrated below.
@ -38,6 +41,8 @@ do one of these:
% lmp_serial < in.message
% mpirun -np 4 lmp_mpi < in.message
Or run with in.message.tilt.
--------------
To run in client/server mode:
@ -75,6 +80,11 @@ processes together to exchange MPI messages between them.
--------------
NOTE: the Script.sh file has comands to perform all the
runs listed below.
--------------
File or ZMQ or mpi/two modes of messaging:
% mpirun -np 1 lmp_mpi -v mode file -log log.client < in.message.client &
@ -86,13 +96,18 @@ File or ZMQ or mpi/two modes of messaging:
% mpirun -np 2 lmp_mpi -v mode mpitwo -log log.client < in.message.client &
% mpirun -np 4 lmp_mpi -v mode mpitwo -log log.server < in.message.server
Or run with in.message.tilt.client/server.
Don't run the tilt files with the "file" mode; they run too slow.
--------------
Mpi/one mode of messaging:
Launch LAMMPS twice in a single mpirun command:
mpirun -np 2 lmp_mpi -mpi 0 -in in.message.client -v mode mpione -log log.client : -np 4 lmp_mpi -mpi 1 -in in.message.server -v mode mpione -log log.server
% mpirun -np 2 lmp_mpi -mpi 0 -in in.message.client -v mode mpione -log log.client : -np 4 lmp_mpi -mpi 1 -in in.message.server -v mode mpione -log log.server
Or run with in.message.tilt.client/server.
The two -np values determine how many procs the client and the server
run on.

55
examples/message/Script.sh Normal file
View File

@ -0,0 +1,55 @@
# sample launch script
# message on 1 proc each
mpirun -np 1 lmp_mpi -log log.message.g++.1 < in.message
mpirun -np 1 lmp_mpi -v mode file -log log.message.client.file.g++.1 < in.message.client &
mpirun -np 1 lmp_mpi -v mode file -log log.message.server.file.g++.1 < in.message.server
mpirun -np 1 lmp_mpi -v mode zmq -log log.message.client.zmq.g++.1 < in.message.client &
mpirun -np 1 lmp_mpi -v mode zmq -log log.message.server.zmq.g++.1 < in.message.server
mpirun -np 1 lmp_mpi -v mode mpitwo -log log.message.client.mpitwo.g++.1 < in.message.client &
mpirun -np 1 lmp_mpi -v mode mpitwo -log log.message.server.mpitwo.g++.1 < in.message.server
mpirun -np 1 lmp_mpi -mpi 0 -in in.message.client -v mode mpione -log log.message.client.mpione.g++.1 : -np 1 lmp_mpi -mpi 1 -in in.message.server -v mode mpione -log log.message.server.mpione.g++.1
# message on 2/4 procs each
mpirun -np 4 lmp_mpi -log log.message.g++.4 < in.message
mpirun -np 2 lmp_mpi -v mode file -log log.message.client.file.g++.2 < in.message.client &
mpirun -np 4 lmp_mpi -v mode file -log log.message.server.file.g++.4 < in.message.server
mpirun -np 2 lmp_mpi -v mode zmq -log log.message.client.zmq.g++.2 < in.message.client &
mpirun -np 4 lmp_mpi -v mode zmq -log log.message.server.zmq.g++.4 < in.message.server
mpirun -np 2 lmp_mpi -v mode mpitwo -log log.message.client.mpitwo.g++.2 < in.message.client &
mpirun -np 4 lmp_mpi -v mode mpitwo -log log.message.server.mpitwo.g++.4 < in.message.server
mpirun -np 2 lmp_mpi -mpi 0 -in in.message.client -v mode mpione -log log.message.client.mpione.g++.2 : -np 4 lmp_mpi -mpi 1 -in in.message.server -v mode mpione -log log.message.server.mpione.g++.4
# message.tilt on 1 proc each
mpirun -np 1 lmp_mpi -log log.message.tilt.g++.1 < in.message.tilt
mpirun -np 1 lmp_mpi -v mode zmq -log log.message.tilt.client.zmq.g++.1 < in.message.tilt.client &
mpirun -np 1 lmp_mpi -v mode zmq -log log.message.tilt.server.zmq.g++.1 < in.message.tilt.server
mpirun -np 1 lmp_mpi -v mode mpitwo -log log.message.tilt.client.mpitwo.g++.1 < in.message.tilt.client &
mpirun -np 1 lmp_mpi -v mode mpitwo -log log.message.tilt.server.mpitwo.g++.1 < in.message.tilt.server
mpirun -np 1 lmp_mpi -mpi 0 -in in.message.tilt.client -v mode mpione -log log.message.tilt.client.mpione.g++.1 : -np 1 lmp_mpi -mpi 1 -in in.message.tilt.server -v mode mpione -log log.message.tilt.server.mpione.g++.1
# message.tilt on 2/4 procs each
mpirun -np 1 lmp_mpi -log log.message.tilt.g++.4 < in.message.tilt
mpirun -np 2 lmp_mpi -v mode zmq -log log.message.tilt.client.zmq.g++.2 < in.message.tilt.client &
mpirun -np 4 lmp_mpi -v mode zmq -log log.message.tilt.server.zmq.g++.4 < in.message.tilt.server
mpirun -np 2 lmp_mpi -v mode mpitwo -log log.message.tilt.client.mpitwo.g++.2 < in.message.tilt.client &
mpirun -np 4 lmp_mpi -v mode mpitwo -log log.message.tilt.server.mpitwo.g++.4 < in.message.tilt.server
mpirun -np 2 lmp_mpi -mpi 0 -in in.message.tilt.client -v mode mpione -log log.message.tilt.client.mpione.g++.2 : -np 4 lmp_mpi -mpi 1 -in in.message.tilt.server -v mode mpione -log log.message.tilt.server.mpione.g++.4

2
examples/message/in.message
View File

@ -22,6 +22,8 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
thermo 10
run 50

3
examples/message/in.message.client
View File

@ -31,6 +31,9 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
fix 2 all client/md
fix_modify 2 energy yes

30
examples/message/in.message.tilt Normal file
View File

@ -0,0 +1,30 @@
# 2d NEMD simulation - no client/server mode
units lj
atom_style atomic
dimension 2
lattice sq2 0.8442
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
create_atoms 1 box
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
thermo_style custom step temp epair etotal press xy
thermo 1000
run 50000

42
examples/message/in.message.tilt.client Normal file
View File

@ -0,0 +1,42 @@
# 2d NEMD simulation - client script
variable mode index file
if "${mode} == file" then &
"message client md file tmp.couple" &
elif "${mode} == zmq" &
"message client md zmq localhost:5555" &
elif "${mode} == mpione" &
"message client md mpi/one" &
elif "${mode} == mpitwo" &
"message client md mpi/two tmp.couple"
units lj
atom_style atomic
dimension 2
atom_modify sort 0 0.0 map yes
lattice sq2 0.8442
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
create_atoms 1 box
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
fix 3 all client/md
fix_modify 3 energy yes
thermo_style custom step temp epair etotal press xy
thermo 1000
run 50000

31
examples/message/in.message.tilt.server Normal file
View File

@ -0,0 +1,31 @@
# 3d Lennard-Jones melt - server script
variable mode index file
if "${mode} == file" then &
"message server md file tmp.couple" &
elif "${mode} == zmq" &
"message server md zmq *:5555" &
elif "${mode} == mpione" &
"message server md mpi/one" &
elif "${mode} == mpitwo" &
"message server md mpi/two tmp.couple"
units lj
atom_style atomic
dimension 2
atom_modify map yes
lattice sq2 0.8442
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
create_atoms 1 box
mass * 1.0 # masses not used by server
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
server md

21
examples/message/log.23Jul18.message.client.file.g++.1 → examples/message/log.28Aug18.message.client.file.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - client script
variable mode index file
@ -25,7 +25,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.00067687 secs
Time spent = 0.000752926 secs
mass 1 1.0
velocity all create 1.44 87287 loop geom
@ -34,6 +34,9 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
fix 2 all client/md
fix_modify 2 energy yes
@ -47,9 +50,9 @@ Step Temp E_pair E_mol TotEng Press
30 0.73767593 0 0 -4.6254647 0.49629637
40 0.69517962 0 0 -4.6253506 0.69303877
50 0.70150496 0 0 -4.6259832 0.59551518
Loop time of 5.12413 on 1 procs for 50 steps with 500 atoms
Loop time of 5.0251 on 1 procs for 50 steps with 500 atoms
Performance: 4215.352 tau/day, 9.758 timesteps/s
Performance: 4298.421 tau/day, 9.950 timesteps/s
0.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
@ -57,10 +60,10 @@ Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.00
Comm | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00
Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00
Modify | 5.1232 | 5.1232 | 5.1232 | 0.0 | 99.98
Other | | 0.0004876 | | | 0.01
Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00
Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00
Modify | 5.0242 | 5.0242 | 5.0242 | 0.0 | 99.98
Other | | 0.0004668 | | | 0.01
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -73,4 +76,4 @@ Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:19
Total wall time: 0:00:05

23
examples/message/log.23Jul18.message.client.file.g++.2 → examples/message/log.28Aug18.message.client.file.g++.2
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - client script
variable mode index file
@ -25,7 +25,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000554085 secs
Time spent = 0.000613928 secs
mass 1 1.0
velocity all create 1.44 87287 loop geom
@ -34,6 +34,9 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
fix 2 all client/md
fix_modify 2 energy yes
@ -47,20 +50,20 @@ Step Temp E_pair E_mol TotEng Press
30 0.73767593 0 0 -4.6254647 0.49629637
40 0.69517962 0 0 -4.6253506 0.69303877
50 0.70150496 0 0 -4.6259832 0.59551518
Loop time of 5.07392 on 2 procs for 50 steps with 500 atoms
Loop time of 5.02384 on 2 procs for 50 steps with 500 atoms
Performance: 4257.065 tau/day, 9.854 timesteps/s
Performance: 4299.499 tau/day, 9.953 timesteps/s
50.1% CPU use with 2 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
Neigh | 2.1458e-06 | 4.0531e-06 | 5.9605e-06 | 0.0 | 0.00
Comm | 0.00022864 | 0.00023806 | 0.00024748 | 0.0 | 0.00
Output | 0.00020814 | 0.00051165 | 0.00081515 | 0.0 | 0.01
Modify | 5.0659 | 5.0695 | 5.073 | 0.2 | 99.91
Other | | 0.003713 | | | 0.07
Neigh | 1.9073e-06 | 3.3379e-06 | 4.7684e-06 | 0.0 | 0.00
Comm | 0.00020742 | 0.00021136 | 0.00021529 | 0.0 | 0.00
Output | 0.00026989 | 0.00048053 | 0.00069118 | 0.0 | 0.01
Modify | 5.0171 | 5.0199 | 5.0228 | 0.1 | 99.92
Other | | 0.003203 | | | 0.06
Nlocal: 250 ave 255 max 245 min
Histogram: 1 0 0 0 0 0 0 0 0 1
@ -73,4 +76,4 @@ Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:07
Total wall time: 0:00:05

21
examples/message/log.23Jul18.message.client.mpione.g++.1 → examples/message/log.28Aug18.message.client.mpione.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - client script
variable mode index file
@ -25,7 +25,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000674009 secs
Time spent = 0.000540018 secs
mass 1 1.0
velocity all create 1.44 87287 loop geom
@ -34,6 +34,9 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
fix 2 all client/md
fix_modify 2 energy yes
@ -47,20 +50,20 @@ Step Temp E_pair E_mol TotEng Press
30 0.73767593 0 0 -4.6254647 0.49629637
40 0.69517962 0 0 -4.6253506 0.69303877
50 0.70150496 0 0 -4.6259832 0.59551518
Loop time of 0.0424271 on 1 procs for 50 steps with 500 atoms
Loop time of 0.0403891 on 1 procs for 50 steps with 500 atoms
Performance: 509109.009 tau/day, 1178.493 timesteps/s
Performance: 534798.272 tau/day, 1237.959 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 | 0 | 0 | 0.0 | 0.00
Neigh | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.02
Comm | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.19
Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.26
Modify | 0.042014 | 0.042014 | 0.042014 | 0.0 | 99.03
Other | | 0.0002129 | | | 0.50
Neigh | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.01
Comm | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.16
Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.24
Modify | 0.040053 | 0.040053 | 0.040053 | 0.0 | 99.17
Other | | 0.0001726 | | | 0.43
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

23
examples/message/log.23Jul18.message.client.mpione.g++.2 → examples/message/log.28Aug18.message.client.mpione.g++.2
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - client script
variable mode index file
@ -25,7 +25,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000527859 secs
Time spent = 0.000475883 secs
mass 1 1.0
velocity all create 1.44 87287 loop geom
@ -34,6 +34,9 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
fix 2 all client/md
fix_modify 2 energy yes
@ -47,20 +50,20 @@ Step Temp E_pair E_mol TotEng Press
30 0.73767593 0 0 -4.6254647 0.49629637
40 0.69517962 0 0 -4.6253506 0.69303877
50 0.70150496 0 0 -4.6259832 0.59551518
Loop time of 0.027467 on 2 procs for 50 steps with 500 atoms
Loop time of 0.0208495 on 2 procs for 50 steps with 500 atoms
Performance: 786397.868 tau/day, 1820.365 timesteps/s
99.9% CPU use with 2 MPI tasks x no OpenMP threads
Performance: 1035997.740 tau/day, 2398.143 timesteps/s
99.1% CPU use with 2 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
Neigh | 4.0531e-06 | 4.1723e-06 | 4.2915e-06 | 0.0 | 0.02
Comm | 0.00017691 | 0.00018024 | 0.00018358 | 0.0 | 0.66
Output | 9.3222e-05 | 0.00012612 | 0.00015903 | 0.0 | 0.46
Modify | 0.026678 | 0.02676 | 0.026841 | 0.0 | 97.42
Other | | 0.0003968 | | | 1.44
Neigh | 3.0994e-06 | 4.53e-06 | 5.9605e-06 | 0.0 | 0.02
Comm | 0.00012422 | 0.00012457 | 0.00012493 | 0.0 | 0.60
Output | 5.7697e-05 | 7.987e-05 | 0.00010204 | 0.0 | 0.38
Modify | 0.020463 | 0.020464 | 0.020466 | 0.0 | 98.15
Other | | 0.0001761 | | | 0.84
Nlocal: 250 ave 255 max 245 min
Histogram: 1 0 0 0 0 0 0 0 0 1

25
examples/message/log.23Jul18.message.client.mpitwo.g++.1 → examples/message/log.28Aug18.message.client.mpitwo.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - client script
variable mode index file
@ -25,7 +25,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000490904 secs
Time spent = 0.000603914 secs
mass 1 1.0
velocity all create 1.44 87287 loop geom
@ -34,6 +34,9 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
fix 2 all client/md
fix_modify 2 energy yes
@ -47,20 +50,20 @@ Step Temp E_pair E_mol TotEng Press
30 0.73767593 0 0 -4.6254647 0.49629637
40 0.69517962 0 0 -4.6253506 0.69303877
50 0.70150496 0 0 -4.6259832 0.59551518
Loop time of 0.0624809 on 1 procs for 50 steps with 500 atoms
Loop time of 0.069119 on 1 procs for 50 steps with 500 atoms
Performance: 345705.501 tau/day, 800.244 timesteps/s
40.4% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 312504.627 tau/day, 723.390 timesteps/s
42.0% 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
Neigh | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.01
Comm | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.14
Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.19
Modify | 0.062024 | 0.062024 | 0.062024 | 0.0 | 99.27
Other | | 0.0002449 | | | 0.39
Neigh | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.01
Comm | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.15
Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.20
Modify | 0.068602 | 0.068602 | 0.068602 | 0.0 | 99.25
Other | | 0.0002651 | | | 0.38
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -73,4 +76,4 @@ Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:07
Total wall time: 0:00:00

25
examples/message/log.23Jul18.message.client.mpitwo.g++.2 → examples/message/log.28Aug18.message.client.mpitwo.g++.2
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - client script
variable mode index file
@ -25,7 +25,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000692129 secs
Time spent = 0.000667095 secs
mass 1 1.0
velocity all create 1.44 87287 loop geom
@ -34,6 +34,9 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
fix 2 all client/md
fix_modify 2 energy yes
@ -47,20 +50,20 @@ Step Temp E_pair E_mol TotEng Press
30 0.73767593 0 0 -4.6254647 0.49629637
40 0.69517962 0 0 -4.6253506 0.69303877
50 0.70150496 0 0 -4.6259832 0.59551518
Loop time of 0.0186305 on 2 procs for 50 steps with 500 atoms
Loop time of 0.0190214 on 2 procs for 50 steps with 500 atoms
Performance: 1159388.887 tau/day, 2683.771 timesteps/s
50.7% CPU use with 2 MPI tasks x no OpenMP threads
Performance: 1135563.588 tau/day, 2628.619 timesteps/s
58.5% CPU use with 2 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
Neigh | 2.861e-06 | 3.8147e-06 | 4.7684e-06 | 0.0 | 0.02
Comm | 0.00017023 | 0.00017631 | 0.00018239 | 0.0 | 0.95
Output | 0.00010896 | 0.00013852 | 0.00016809 | 0.0 | 0.74
Modify | 0.017709 | 0.017821 | 0.017933 | 0.1 | 95.66
Other | | 0.0004908 | | | 2.63
Neigh | 1.9073e-06 | 2.861e-06 | 3.8147e-06 | 0.0 | 0.02
Comm | 0.00017238 | 0.00017989 | 0.0001874 | 0.0 | 0.95
Output | 0.00012803 | 0.00015497 | 0.00018191 | 0.0 | 0.81
Modify | 0.018065 | 0.018181 | 0.018297 | 0.1 | 95.58
Other | | 0.0005029 | | | 2.64
Nlocal: 250 ave 255 max 245 min
Histogram: 1 0 0 0 0 0 0 0 0 1
@ -73,4 +76,4 @@ Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:05
Total wall time: 0:00:01

25
examples/message/log.23Jul18.message.client.zmq.g++.1 → examples/message/log.28Aug18.message.client.zmq.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - client script
variable mode index file
@ -25,7 +25,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000747919 secs
Time spent = 0.000734091 secs
mass 1 1.0
velocity all create 1.44 87287 loop geom
@ -34,6 +34,9 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
fix 2 all client/md
fix_modify 2 energy yes
@ -47,20 +50,20 @@ Step Temp E_pair E_mol TotEng Press
30 0.73767593 0 0 -4.6254647 0.49629637
40 0.69517962 0 0 -4.6253506 0.69303877
50 0.70150496 0 0 -4.6259832 0.59551518
Loop time of 0.0769799 on 1 procs for 50 steps with 500 atoms
Loop time of 0.0778341 on 1 procs for 50 steps with 500 atoms
Performance: 280592.815 tau/day, 649.520 timesteps/s
12.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 277513.222 tau/day, 642.392 timesteps/s
11.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.01
Comm | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.12
Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.15
Modify | 0.076471 | 0.076471 | 0.076471 | 0.0 | 99.34
Other | | 0.0002928 | | | 0.38
Neigh | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.01
Comm | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.11
Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.15
Modify | 0.07734 | 0.07734 | 0.07734 | 0.0 | 99.37
Other | | 0.0002885 | | | 0.37
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -73,4 +76,4 @@ Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:08
Total wall time: 0:00:00

25
examples/message/log.23Jul18.message.client.zmq.g++.2 → examples/message/log.28Aug18.message.client.zmq.g++.2
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - client script
variable mode index file
@ -25,7 +25,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000608921 secs
Time spent = 0.000570059 secs
mass 1 1.0
velocity all create 1.44 87287 loop geom
@ -34,6 +34,9 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
fix 2 all client/md
fix_modify 2 energy yes
@ -47,20 +50,20 @@ Step Temp E_pair E_mol TotEng Press
30 0.73767593 0 0 -4.6254647 0.49629637
40 0.69517962 0 0 -4.6253506 0.69303877
50 0.70150496 0 0 -4.6259832 0.59551518
Loop time of 0.0453095 on 2 procs for 50 steps with 500 atoms
Loop time of 0.0416595 on 2 procs for 50 steps with 500 atoms
Performance: 476720.759 tau/day, 1103.520 timesteps/s
55.6% CPU use with 2 MPI tasks x no OpenMP threads
Performance: 518489.499 tau/day, 1200.207 timesteps/s
56.5% CPU use with 2 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
Neigh | 2.1458e-06 | 4.0531e-06 | 5.9605e-06 | 0.0 | 0.01
Comm | 0.0001595 | 0.00015998 | 0.00016046 | 0.0 | 0.35
Output | 8.893e-05 | 0.00011587 | 0.00014281 | 0.0 | 0.26
Modify | 0.044439 | 0.044582 | 0.044724 | 0.1 | 98.39
Other | | 0.0004481 | | | 0.99
Neigh | 2.861e-06 | 3.3379e-06 | 3.8147e-06 | 0.0 | 0.01
Comm | 0.00013399 | 0.00013685 | 0.00013971 | 0.0 | 0.33
Output | 8.6784e-05 | 0.00011206 | 0.00013733 | 0.0 | 0.27
Modify | 0.040948 | 0.04103 | 0.041112 | 0.0 | 98.49
Other | | 0.0003769 | | | 0.90
Nlocal: 250 ave 255 max 245 min
Histogram: 1 0 0 0 0 0 0 0 0 1
@ -73,4 +76,4 @@ Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:04
Total wall time: 0:00:00

24
examples/message/log.23Jul18.message.g++.1 → examples/message/log.28Aug18.message.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - no client/server mode
variable x index 5
@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000540972 secs
Time spent = 0.000682831 secs
mass 1 1.0
velocity all create 1.44 87287 loop geom
@ -31,6 +31,8 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
thermo 10
run 50
@ -54,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press
30 0.73767593 -5.7297655 0 -4.6254647 0.49629637
40 0.69517962 -5.6660345 0 -4.6253506 0.69303877
50 0.70150496 -5.6761362 0 -4.6259832 0.59551518
Loop time of 0.037292 on 1 procs for 50 steps with 500 atoms
Loop time of 0.039681 on 1 procs for 50 steps with 500 atoms
Performance: 579212.643 tau/day, 1340.770 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 544341.699 tau/day, 1260.050 timesteps/s
99.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.028156 | 0.028156 | 0.028156 | 0.0 | 75.50
Neigh | 0.0069656 | 0.0069656 | 0.0069656 | 0.0 | 18.68
Comm | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 3.08
Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.36
Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 1.32
Other | | 0.0003934 | | | 1.05
Pair | 0.029993 | 0.029993 | 0.029993 | 0.0 | 75.59
Neigh | 0.0073051 | 0.0073051 | 0.0073051 | 0.0 | 18.41
Comm | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 3.21
Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.32
Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 1.34
Other | | 0.000448 | | | 1.13
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

24
examples/message/log.23Jul18.message.g++.4 → examples/message/log.28Aug18.message.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - no client/server mode
variable x index 5
@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
Time spent = 0.000635862 secs
Time spent = 0.000656843 secs
mass 1 1.0
velocity all create 1.44 87287 loop geom
@ -31,6 +31,8 @@ neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
thermo 10
run 50
@ -54,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press
30 0.73767593 -5.7297655 0 -4.6254647 0.49629637
40 0.69517962 -5.6660345 0 -4.6253506 0.69303877
50 0.70150496 -5.6761362 0 -4.6259832 0.59551518
Loop time of 0.0152688 on 4 procs for 50 steps with 500 atoms
Loop time of 0.0131519 on 4 procs for 50 steps with 500 atoms
Performance: 1414649.236 tau/day, 3274.651 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 1642350.242 tau/day, 3801.737 timesteps/s
97.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.006639 | 0.007916 | 0.0083909 | 0.8 | 51.84
Neigh | 0.0015991 | 0.0018443 | 0.0019469 | 0.3 | 12.08
Comm | 0.0041771 | 0.0047471 | 0.0063298 | 1.3 | 31.09
Output | 9.6798e-05 | 0.00012475 | 0.00019407 | 0.0 | 0.82
Modify | 0.00015974 | 0.0001967 | 0.00023103 | 0.0 | 1.29
Other | | 0.0004399 | | | 2.88
Pair | 0.006074 | 0.0065379 | 0.0072589 | 0.6 | 49.71
Neigh | 0.0014219 | 0.0015552 | 0.0017018 | 0.3 | 11.82
Comm | 0.003546 | 0.0043943 | 0.0049584 | 0.8 | 33.41
Output | 0.000108 | 0.00012845 | 0.00016999 | 0.0 | 0.98
Modify | 0.00014353 | 0.00014949 | 0.00015569 | 0.0 | 1.14
Other | | 0.0003865 | | | 2.94
Nlocal: 125 ave 128 max 121 min
Histogram: 1 0 0 0 1 0 0 0 1 1

2
examples/message/log.23Jul18.message.server.file.g++.1 → examples/message/log.28Aug18.message.server.file.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file

2
examples/message/log.23Jul18.message.server.file.g++.4 → examples/message/log.28Aug18.message.server.file.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file

2
examples/message/log.23Jul18.message.server.mpione.g++.1 → examples/message/log.28Aug18.message.server.mpione.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file

2
examples/message/log.23Jul18.message.server.mpione.g++.4 → examples/message/log.28Aug18.message.server.mpione.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file

2
examples/message/log.23Jul18.message.server.mpitwo.g++.1 → examples/message/log.28Aug18.message.server.mpitwo.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file

2
examples/message/log.23Jul18.message.server.mpitwo.g++.4 → examples/message/log.28Aug18.message.server.mpitwo.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file

2
examples/message/log.23Jul18.message.server.zmq.g++.1 → examples/message/log.28Aug18.message.server.zmq.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file

2
examples/message/log.23Jul18.message.server.zmq.g++.4 → examples/message/log.28Aug18.message.server.zmq.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (16 Jul 2018)
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file

130
examples/message/log.28Aug18.message.tilt.client.mpione.g++.1 Normal file
View File

@ -0,0 +1,130 @@
LAMMPS (22 Aug 2018)
# 2d NEMD simulation - client script
variable mode index file
if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" elif "${mode} == mpione" "message client md mpi/one" elif "${mode} == mpitwo" "message client md mpi/two tmp.couple"
message client md mpi/one
units lj
atom_style atomic
dimension 2
atom_modify sort 0 0.0 map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000485897 secs
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
fix 3 all client/md
fix_modify 3 energy yes
thermo_style custom step temp epair etotal press xy
thermo 1000
run 50000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 15.3919, bins = 1 1 1
0 neighbor lists, perpetual/occasional/extra = 0 0 0
Per MPI rank memory allocation (min/avg/max) = 2.308 | 2.308 | 2.308 Mbytes
Step Temp E_pair TotEng Press Xy
0 1.44 0 1.431 1.2080502 0
1000 1.0086399 0 1.3760711 6.8772078 0.61567613
2000 1.0707188 0 1.3744107 6.628097 1.2313523
3000 1.0627515 0 1.310096 6.1647179 1.8470284
4000 0.94091054 0 1.268976 6.4723215 2.4627045
5000 1.0218949 0 1.2430242 5.6945977 3.0783806
6000 0.98649481 0 1.1997565 5.2870413 3.6940568
7000 0.9047957 0 1.1461262 5.9291636 4.3097329
8000 0.85697614 0 1.0437412 5.0652097 4.925409
9000 0.84208329 0 1.109218 6.1749808 5.5410852
10000 0.86418108 0 1.1594773 6.2581867 6.1567613
11000 0.95136356 0 1.1650901 5.8389085 6.7724374
12000 0.94571583 0 1.2210342 6.2498816 7.3881135
13000 0.95994288 0 1.2172042 5.9608165 -7.3881135
14000 0.99053999 0 1.2925597 6.9994446 -6.7724374
15000 1.0316726 0 1.3346023 6.6902672 -6.1567613
16000 0.99537481 0 1.3227696 7.0301123 -5.5410852
17000 1.0306843 0 1.3101457 6.4750102 -4.925409
18000 1.071154 0 1.2947547 5.695888 -4.3097329
19000 0.97120752 0 1.3035465 7.3945362 -3.6940568
20000 0.97198994 0 1.2244663 6.0047605 -3.0783806
21000 0.97943545 0 1.2393394 6.3871012 -2.4627045
22000 0.98550707 0 1.1768148 5.019967 -1.8470284
23000 0.96920052 0 1.1730698 5.7944947 -1.2313523
24000 0.94069959 0 1.184119 5.8434876 -0.61567613
25000 0.91569312 0 1.1642118 5.668997 0
26000 0.98882932 0 1.1999248 5.0115507 0.61567613
27000 0.8972608 0 1.2556546 7.0837158 1.2313523
28000 0.93554756 0 1.2221911 5.9302841 1.8470284
29000 0.97894608 0 1.2168736 5.5766766 2.4627045
30000 0.97877055 0 1.2575839 6.4308887 3.0783806
31000 1.0002387 0 1.2338069 5.3873124 3.6940568
32000 0.89608618 0 1.2382021 6.7892204 4.3097329
33000 0.87439302 0 1.2252635 7.078134 4.925409
34000 1.076102 0 1.2991393 5.5556892 5.5410852
35000 1.0018689 0 1.272105 6.1320483 6.1567613
36000 0.93327214 0 1.2428039 7.0030867 6.7724374
37000 1.0770236 0 1.3002931 5.4996076 7.3881135
38000 0.98715132 0 1.215562 5.5958335 -7.3881135
39000 0.95028417 0 1.2566706 6.4133713 -6.7724374
40000 1.0445585 0 1.241151 5.3589806 -6.1567613
41000 0.93799713 0 1.2109086 6.4957845 -5.5410852
42000 0.99231038 0 1.2228781 5.9363471 -4.925409
43000 0.97913815 0 1.1854842 5.8837987 -4.3097329
44000 0.86748838 0 1.1616201 6.8991278 -3.6940568
45000 0.96284421 0 1.1549383 5.1226785 -3.0783806
46000 0.98701623 0 1.170581 4.9719567 -2.4627045
47000 0.92618683 0 1.2146576 6.7100075 -1.8470284
48000 1.0092593 0 1.2523988 5.7067864 -1.2313523
49000 1.0187472 0 1.271608 5.3355092 -0.61567613
50000 1.0194881 0 1.2831094 6.2449759 0
Loop time of 1.74559 on 1 procs for 50000 steps with 160 atoms
Performance: 12374053.445 tau/day, 28643.642 timesteps/s
100.0% 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
Neigh | 0.0020533 | 0.0020533 | 0.0020533 | 0.0 | 0.12
Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 0.89
Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.03
Modify | 1.6784 | 1.6784 | 1.6784 | 0.0 | 96.15
Other | | 0.04905 | | | 2.81
Nlocal: 160 ave 160 max 160 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 = 5270
Dangerous builds = 0
Total wall time: 0:00:01

130
examples/message/log.28Aug18.message.tilt.client.mpione.g++.2 Normal file
View File

@ -0,0 +1,130 @@
LAMMPS (22 Aug 2018)
# 2d NEMD simulation - client script
variable mode index file
if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" elif "${mode} == mpione" "message client md mpi/one" elif "${mode} == mpitwo" "message client md mpi/two tmp.couple"
message client md mpi/one
units lj
atom_style atomic
dimension 2
atom_modify sort 0 0.0 map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000453949 secs
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
fix 3 all client/md
fix_modify 3 energy yes
thermo_style custom step temp epair etotal press xy
thermo 1000
run 50000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 15.3919, bins = 1 1 1
0 neighbor lists, perpetual/occasional/extra = 0 0 0
Per MPI rank memory allocation (min/avg/max) = 2.308 | 2.308 | 2.308 Mbytes
Step Temp E_pair TotEng Press Xy
0 1.44 0 1.431 1.2080502 0
1000 1.0876599 0 1.3637783 6.063363 0.61567613
2000 1.0722996 0 1.4108622 7.0518942 1.2313523
3000 1.0580774 0 1.3845895 6.0395275 1.8470284
4000 1.0068006 0 1.3804387 7.0944598 2.4627045
5000 0.95391814 0 1.2578438 6.1878831 3.0783806
6000 0.93492945 0 1.2711287 7.0440517 3.6940568
7000 0.94107853 0 1.2384371 6.1438077 4.3097329
8000 0.89711744 0 1.145748 6.3558305 4.925409
9000 0.90190304 0 1.0860684 4.957098 5.5410852
10000 0.84255749 0 1.0376892 5.2351795 6.1567613
11000 0.90250882 0 1.0497695 4.3844838 6.7724374
12000 0.83461274 0 1.0281949 5.1534361 7.3881135
13000 0.80315331 0 1.0226333 5.757222 -7.3881135
14000 0.81820939 0 0.99276466 4.6943725 -6.7724374
15000 0.8239631 0 1.0408289 5.1669006 -6.1567613
16000 0.88908894 0 1.1554855 6.3510278 -5.5410852
17000 0.98268136 0 1.2086981 5.6302847 -4.925409
18000 1.0098162 0 1.3687676 7.5243587 -4.3097329
19000 1.0795086 0 1.4562691 7.639418 -3.6940568
20000 1.1932155 0 1.5278988 7.0668432 -3.0783806
21000 1.2424296 0 1.6048792 7.959585 -2.4627045
22000 1.297169 0 1.7421262 8.9432388 -1.8470284
23000 1.2863494 0 1.7236774 8.3584973 -1.2313523
24000 1.4084347 0 1.7370339 7.2729078 -0.61567613
25000 1.3339728 0 1.6883255 7.529098 0
26000 1.1483243 0 1.5155578 7.3869994 0.61567613
27000 1.1372606 0 1.4368323 7.0580136 1.2313523
28000 1.0518579 0 1.355311 6.478857 1.8470284
29000 1.0581145 0 1.2535509 5.3697479 2.4627045
30000 0.93612564 0 1.185532 5.5520142 3.0783806
31000 0.94387516 0 1.1716454 5.8655485 3.6940568
32000 0.83953515 0 1.0737746 5.5551953 4.3097329
33000 0.84862926 0 1.0564042 5.7795428 4.925409
34000 0.83621877 0 1.079387 5.7514243 5.5410852
35000 0.86938506 0 1.031783 4.5897825 6.1567613
36000 0.88990609 0 1.0807597 5.3751744 6.7724374
37000 0.89534631 0 1.1238882 5.2400355 7.3881135
38000 0.98545003 0 1.2121125 5.7783854 -7.3881135
39000 0.96737778 0 1.2472934 6.1139 -6.7724374
40000 1.0664194 0 1.2956811 5.7353661 -6.1567613
41000 1.0681494 0 1.3269435 6.3102722 -5.5410852
42000 1.0875422 0 1.3963739 7.1208066 -4.925409
43000 1.0968173 0 1.3388062 6.1704339 -4.3097329
44000 1.1182109 0 1.3773214 7.0872686 -3.6940568
45000 1.1243261 0 1.432186 6.884782 -3.0783806
46000 1.039713 0 1.4389721 7.5585257 -2.4627045
47000 1.0816108 0 1.4100361 6.4611126 -1.8470284
48000 0.97637127 0 1.3605389 7.3992744 -1.2313523
49000 1.0361978 0 1.2721873 5.8166109 -0.61567613
50000 0.92367087 0 1.1875669 6.4685214 0
Loop time of 2.82785 on 2 procs for 50000 steps with 160 atoms
Performance: 7638300.565 tau/day, 17681.251 timesteps/s
100.0% CPU use with 2 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
Neigh | 0.0011888 | 0.0012611 | 0.0013335 | 0.2 | 0.04
Comm | 0.024838 | 0.025075 | 0.025312 | 0.1 | 0.89
Output | 0.0003581 | 0.00052559 | 0.00069308 | 0.0 | 0.02
Modify | 2.7209 | 2.7263 | 2.7318 | 0.3 | 96.41
Other | | 0.07465 | | | 2.64
Nlocal: 80 ave 80 max 80 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 5257
Dangerous builds = 0
Total wall time: 0:00:02

130
examples/message/log.28Aug18.message.tilt.client.mpitwo.g++.1 Normal file
View File

@ -0,0 +1,130 @@
LAMMPS (22 Aug 2018)
# 2d NEMD simulation - client script
variable mode index file
if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" elif "${mode} == mpione" "message client md mpi/one" elif "${mode} == mpitwo" "message client md mpi/two tmp.couple"
message client md mpi/two tmp.couple
units lj
atom_style atomic
dimension 2
atom_modify sort 0 0.0 map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000543118 secs
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
fix 3 all client/md
fix_modify 3 energy yes
thermo_style custom step temp epair etotal press xy
thermo 1000
run 50000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 15.3919, bins = 1 1 1
0 neighbor lists, perpetual/occasional/extra = 0 0 0
Per MPI rank memory allocation (min/avg/max) = 2.308 | 2.308 | 2.308 Mbytes
Step Temp E_pair TotEng Press Xy
0 1.44 0 1.431 1.2080502 0
1000 1.0086399 0 1.3760711 6.8772078 0.61567613
2000 1.0707188 0 1.3744107 6.628097 1.2313523
3000 1.0627515 0 1.310096 6.1647179 1.8470284
4000 0.94091054 0 1.268976 6.4723215 2.4627045
5000 1.0218949 0 1.2430242 5.6945977 3.0783806
6000 0.98649481 0 1.1997565 5.2870413 3.6940568
7000 0.9047957 0 1.1461262 5.9291636 4.3097329
8000 0.85697614 0 1.0437412 5.0652097 4.925409
9000 0.84208329 0 1.109218 6.1749808 5.5410852
10000 0.86418108 0 1.1594773 6.2581867 6.1567613
11000 0.95136356 0 1.1650901 5.8389085 6.7724374
12000 0.94571583 0 1.2210342 6.2498816 7.3881135
13000 0.95994288 0 1.2172042 5.9608165 -7.3881135
14000 0.99053999 0 1.2925597 6.9994446 -6.7724374
15000 1.0316726 0 1.3346023 6.6902672 -6.1567613
16000 0.99537481 0 1.3227696 7.0301123 -5.5410852
17000 1.0306843 0 1.3101457 6.4750102 -4.925409
18000 1.071154 0 1.2947547 5.695888 -4.3097329
19000 0.97120752 0 1.3035465 7.3945362 -3.6940568
20000 0.97198994 0 1.2244663 6.0047605 -3.0783806
21000 0.97943545 0 1.2393394 6.3871012 -2.4627045
22000 0.98550707 0 1.1768148 5.019967 -1.8470284
23000 0.96920052 0 1.1730698 5.7944947 -1.2313523
24000 0.94069959 0 1.184119 5.8434876 -0.61567613
25000 0.91569312 0 1.1642118 5.668997 0
26000 0.98882932 0 1.1999248 5.0115507 0.61567613
27000 0.8972608 0 1.2556546 7.0837158 1.2313523
28000 0.93554756 0 1.2221911 5.9302841 1.8470284
29000 0.97894608 0 1.2168736 5.5766766 2.4627045
30000 0.97877055 0 1.2575839 6.4308887 3.0783806
31000 1.0002387 0 1.2338069 5.3873124 3.6940568
32000 0.89608618 0 1.2382021 6.7892204 4.3097329
33000 0.87439302 0 1.2252635 7.078134 4.925409
34000 1.076102 0 1.2991393 5.5556892 5.5410852
35000 1.0018689 0 1.272105 6.1320483 6.1567613
36000 0.93327214 0 1.2428039 7.0030867 6.7724374
37000 1.0770236 0 1.3002931 5.4996076 7.3881135
38000 0.98715132 0 1.215562 5.5958335 -7.3881135
39000 0.95028417 0 1.2566706 6.4133713 -6.7724374
40000 1.0445585 0 1.241151 5.3589806 -6.1567613
41000 0.93799713 0 1.2109086 6.4957845 -5.5410852
42000 0.99231038 0 1.2228781 5.9363471 -4.925409
43000 0.97913815 0 1.1854842 5.8837987 -4.3097329
44000 0.86748838 0 1.1616201 6.8991278 -3.6940568
45000 0.96284421 0 1.1549383 5.1226785 -3.0783806
46000 0.98701623 0 1.170581 4.9719567 -2.4627045
47000 0.92618683 0 1.2146576 6.7100075 -1.8470284
48000 1.0092593 0 1.2523988 5.7067864 -1.2313523
49000 1.0187472 0 1.271608 5.3355092 -0.61567613
50000 1.0194881 0 1.2831094 6.2449759 0
Loop time of 4.80282 on 1 procs for 50000 steps with 160 atoms
Performance: 4497356.047 tau/day, 10410.546 timesteps/s
50.2% 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
Neigh | 0.0032325 | 0.0032325 | 0.0032325 | 0.0 | 0.07
Comm | 0.033613 | 0.033613 | 0.033613 | 0.0 | 0.70
Output | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.02
Modify | 4.6706 | 4.6706 | 4.6706 | 0.0 | 97.25
Other | | 0.09449 | | | 1.97
Nlocal: 160 ave 160 max 160 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 = 5270
Dangerous builds = 0
Total wall time: 0:00:04

130
examples/message/log.28Aug18.message.tilt.client.mpitwo.g++.2 Normal file
View File

@ -0,0 +1,130 @@
LAMMPS (22 Aug 2018)
# 2d NEMD simulation - client script
variable mode index file
if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" elif "${mode} == mpione" "message client md mpi/one" elif "${mode} == mpitwo" "message client md mpi/two tmp.couple"
message client md mpi/two tmp.couple
units lj
atom_style atomic
dimension 2
atom_modify sort 0 0.0 map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000574827 secs
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
fix 3 all client/md
fix_modify 3 energy yes
thermo_style custom step temp epair etotal press xy
thermo 1000
run 50000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 15.3919, bins = 1 1 1
0 neighbor lists, perpetual/occasional/extra = 0 0 0
Per MPI rank memory allocation (min/avg/max) = 2.308 | 2.308 | 2.308 Mbytes
Step Temp E_pair TotEng Press Xy
0 1.44 0 1.431 1.2080502 0
1000 1.0876599 0 1.3637783 6.063363 0.61567613
2000 1.0722996 0 1.4108622 7.0518942 1.2313523
3000 1.0580774 0 1.3845895 6.0395275 1.8470284
4000 1.0068006 0 1.3804387 7.0944598 2.4627045
5000 0.95391814 0 1.2578438 6.1878831 3.0783806
6000 0.93492945 0 1.2711287 7.0440517 3.6940568
7000 0.94107853 0 1.2384371 6.1438077 4.3097329
8000 0.89711744 0 1.145748 6.3558305 4.925409
9000 0.90190304 0 1.0860684 4.957098 5.5410852
10000 0.84255749 0 1.0376892 5.2351795 6.1567613
11000 0.90250882 0 1.0497695 4.3844838 6.7724374
12000 0.83461274 0 1.0281949 5.1534361 7.3881135
13000 0.80315331 0 1.0226333 5.757222 -7.3881135
14000 0.81820939 0 0.99276466 4.6943725 -6.7724374
15000 0.8239631 0 1.0408289 5.1669006 -6.1567613
16000 0.88908894 0 1.1554855 6.3510278 -5.5410852
17000 0.98268136 0 1.2086981 5.6302847 -4.925409
18000 1.0098162 0 1.3687676 7.5243587 -4.3097329
19000 1.0795086 0 1.4562691 7.639418 -3.6940568
20000 1.1932155 0 1.5278988 7.0668432 -3.0783806
21000 1.2424296 0 1.6048792 7.959585 -2.4627045
22000 1.297169 0 1.7421262 8.9432388 -1.8470284
23000 1.2863494 0 1.7236774 8.3584973 -1.2313523
24000 1.4084347 0 1.7370339 7.2729078 -0.61567613
25000 1.3339728 0 1.6883255 7.529098 0
26000 1.1483243 0 1.5155578 7.3869994 0.61567613
27000 1.1372606 0 1.4368323 7.0580136 1.2313523
28000 1.0518579 0 1.355311 6.478857 1.8470284
29000 1.0581145 0 1.2535509 5.3697479 2.4627045
30000 0.93612564 0 1.185532 5.5520142 3.0783806
31000 0.94387516 0 1.1716454 5.8655485 3.6940568
32000 0.83953515 0 1.0737746 5.5551953 4.3097329
33000 0.84862926 0 1.0564042 5.7795428 4.925409
34000 0.83621877 0 1.079387 5.7514243 5.5410852
35000 0.86938506 0 1.031783 4.5897825 6.1567613
36000 0.88990609 0 1.0807597 5.3751744 6.7724374
37000 0.89534631 0 1.1238882 5.2400355 7.3881135
38000 0.98545003 0 1.2121125 5.7783854 -7.3881135
39000 0.96737778 0 1.2472934 6.1139 -6.7724374
40000 1.0664194 0 1.2956811 5.7353661 -6.1567613
41000 1.0681494 0 1.3269435 6.3102722 -5.5410852
42000 1.0875422 0 1.3963739 7.1208066 -4.925409
43000 1.0968173 0 1.3388062 6.1704339 -4.3097329
44000 1.1182109 0 1.3773214 7.0872686 -3.6940568
45000 1.1243261 0 1.432186 6.884782 -3.0783806
46000 1.039713 0 1.4389721 7.5585257 -2.4627045
47000 1.0816108 0 1.4100361 6.4611126 -1.8470284
48000 0.97637127 0 1.3605389 7.3992744 -1.2313523
49000 1.0361978 0 1.2721873 5.8166109 -0.61567613
50000 0.92367087 0 1.1875669 6.4685214 0
Loop time of 5.66536 on 2 procs for 50000 steps with 160 atoms
Performance: 3812643.232 tau/day, 8825.563 timesteps/s
48.1% CPU use with 2 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
Neigh | 0.0012836 | 0.0015377 | 0.0017917 | 0.6 | 0.03
Comm | 0.037211 | 0.037922 | 0.038633 | 0.4 | 0.67
Output | 0.00052023 | 0.00073683 | 0.00095344 | 0.0 | 0.01
Modify | 5.5101 | 5.5105 | 5.511 | 0.0 | 97.27
Other | | 0.1146 | | | 2.02
Nlocal: 80 ave 80 max 80 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 5257
Dangerous builds = 0
Total wall time: 0:00:06

130
examples/message/log.28Aug18.message.tilt.client.zmq.g++.1 Normal file
View File

@ -0,0 +1,130 @@
LAMMPS (22 Aug 2018)
# 2d NEMD simulation - client script
variable mode index file
if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" elif "${mode} == mpione" "message client md mpi/one" elif "${mode} == mpitwo" "message client md mpi/two tmp.couple"
message client md zmq localhost:5555
units lj
atom_style atomic
dimension 2
atom_modify sort 0 0.0 map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000530005 secs
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
fix 3 all client/md
fix_modify 3 energy yes
thermo_style custom step temp epair etotal press xy
thermo 1000
run 50000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 15.3919, bins = 1 1 1
0 neighbor lists, perpetual/occasional/extra = 0 0 0
Per MPI rank memory allocation (min/avg/max) = 2.308 | 2.308 | 2.308 Mbytes
Step Temp E_pair TotEng Press Xy
0 1.44 0 1.431 1.2080502 0
1000 1.0086399 0 1.3760711 6.8772078 0.61567613
2000 1.0707188 0 1.3744107 6.628097 1.2313523
3000 1.0627515 0 1.310096 6.1647179 1.8470284
4000 0.94091054 0 1.268976 6.4723215 2.4627045
5000 1.0218949 0 1.2430242 5.6945977 3.0783806
6000 0.98649481 0 1.1997565 5.2870413 3.6940568
7000 0.9047957 0 1.1461262 5.9291636 4.3097329
8000 0.85697614 0 1.0437412 5.0652097 4.925409
9000 0.84208329 0 1.109218 6.1749808 5.5410852
10000 0.86418108 0 1.1594773 6.2581867 6.1567613
11000 0.95136356 0 1.1650901 5.8389085 6.7724374
12000 0.94571583 0 1.2210342 6.2498816 7.3881135
13000 0.95994288 0 1.2172042 5.9608165 -7.3881135
14000 0.99053999 0 1.2925597 6.9994446 -6.7724374
15000 1.0316726 0 1.3346023 6.6902672 -6.1567613
16000 0.99537481 0 1.3227696 7.0301123 -5.5410852
17000 1.0306843 0 1.3101457 6.4750102 -4.925409
18000 1.071154 0 1.2947547 5.695888 -4.3097329
19000 0.97120752 0 1.3035465 7.3945362 -3.6940568
20000 0.97198994 0 1.2244663 6.0047605 -3.0783806
21000 0.97943545 0 1.2393394 6.3871012 -2.4627045
22000 0.98550707 0 1.1768148 5.019967 -1.8470284
23000 0.96920052 0 1.1730698 5.7944947 -1.2313523
24000 0.94069959 0 1.184119 5.8434876 -0.61567613
25000 0.91569312 0 1.1642118 5.668997 0
26000 0.98882932 0 1.1999248 5.0115507 0.61567613
27000 0.8972608 0 1.2556546 7.0837158 1.2313523
28000 0.93554756 0 1.2221911 5.9302841 1.8470284
29000 0.97894608 0 1.2168736 5.5766766 2.4627045
30000 0.97877055 0 1.2575839 6.4308887 3.0783806
31000 1.0002387 0 1.2338069 5.3873124 3.6940568
32000 0.89608618 0 1.2382021 6.7892204 4.3097329
33000 0.87439302 0 1.2252635 7.078134 4.925409
34000 1.076102 0 1.2991393 5.5556892 5.5410852
35000 1.0018689 0 1.272105 6.1320483 6.1567613
36000 0.93327214 0 1.2428039 7.0030867 6.7724374
37000 1.0770236 0 1.3002931 5.4996076 7.3881135
38000 0.98715132 0 1.215562 5.5958335 -7.3881135
39000 0.95028417 0 1.2566706 6.4133713 -6.7724374
40000 1.0445585 0 1.241151 5.3589806 -6.1567613
41000 0.93799713 0 1.2109086 6.4957845 -5.5410852
42000 0.99231038 0 1.2228781 5.9363471 -4.925409
43000 0.97913815 0 1.1854842 5.8837987 -4.3097329
44000 0.86748838 0 1.1616201 6.8991278 -3.6940568
45000 0.96284421 0 1.1549383 5.1226785 -3.0783806
46000 0.98701623 0 1.170581 4.9719567 -2.4627045
47000 0.92618683 0 1.2146576 6.7100075 -1.8470284
48000 1.0092593 0 1.2523988 5.7067864 -1.2313523
49000 1.0187472 0 1.271608 5.3355092 -0.61567613
50000 1.0194881 0 1.2831094 6.2449759 0
Loop time of 12.9652 on 1 procs for 50000 steps with 160 atoms
Performance: 1666000.147 tau/day, 3856.482 timesteps/s
23.2% 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
Neigh | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 0.01
Comm | 0.020679 | 0.020679 | 0.020679 | 0.0 | 0.16
Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.00
Modify | 12.871 | 12.871 | 12.871 | 0.0 | 99.28
Other | | 0.07062 | | | 0.54
Nlocal: 160 ave 160 max 160 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 = 5270
Dangerous builds = 0
Total wall time: 0:00:12

130
examples/message/log.28Aug18.message.tilt.client.zmq.g++.2 Normal file
View File

@ -0,0 +1,130 @@
LAMMPS (22 Aug 2018)
# 2d NEMD simulation - client script
variable mode index file
if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" elif "${mode} == mpione" "message client md mpi/one" elif "${mode} == mpitwo" "message client md mpi/two tmp.couple"
message client md zmq localhost:5555
units lj
atom_style atomic
dimension 2
atom_modify sort 0 0.0 map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000673056 secs
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
fix 3 all client/md
fix_modify 3 energy yes
thermo_style custom step temp epair etotal press xy
thermo 1000
run 50000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 15.3919, bins = 1 1 1
0 neighbor lists, perpetual/occasional/extra = 0 0 0
Per MPI rank memory allocation (min/avg/max) = 2.308 | 2.308 | 2.308 Mbytes
Step Temp E_pair TotEng Press Xy
0 1.44 0 1.431 1.2080502 0
1000 1.0876599 0 1.3637783 6.063363 0.61567613
2000 1.0722996 0 1.4108622 7.0518942 1.2313523
3000 1.0580774 0 1.3845895 6.0395275 1.8470284
4000 1.0068006 0 1.3804387 7.0944598 2.4627045
5000 0.95391814 0 1.2578438 6.1878831 3.0783806
6000 0.93492945 0 1.2711287 7.0440517 3.6940568
7000 0.94107853 0 1.2384371 6.1438077 4.3097329
8000 0.89711744 0 1.145748 6.3558305 4.925409
9000 0.90190304 0 1.0860684 4.957098 5.5410852
10000 0.84255749 0 1.0376892 5.2351795 6.1567613
11000 0.90250882 0 1.0497695 4.3844838 6.7724374
12000 0.83461274 0 1.0281949 5.1534361 7.3881135
13000 0.80315331 0 1.0226333 5.757222 -7.3881135
14000 0.81820939 0 0.99276466 4.6943725 -6.7724374
15000 0.8239631 0 1.0408289 5.1669006 -6.1567613
16000 0.88908894 0 1.1554855 6.3510278 -5.5410852
17000 0.98268136 0 1.2086981 5.6302847 -4.925409
18000 1.0098162 0 1.3687676 7.5243587 -4.3097329
19000 1.0795086 0 1.4562691 7.639418 -3.6940568
20000 1.1932155 0 1.5278988 7.0668432 -3.0783806
21000 1.2424296 0 1.6048792 7.959585 -2.4627045
22000 1.297169 0 1.7421262 8.9432388 -1.8470284
23000 1.2863494 0 1.7236774 8.3584973 -1.2313523
24000 1.4084347 0 1.7370339 7.2729078 -0.61567613
25000 1.3339728 0 1.6883255 7.529098 0
26000 1.1483243 0 1.5155578 7.3869994 0.61567613
27000 1.1372606 0 1.4368323 7.0580136 1.2313523
28000 1.0518579 0 1.355311 6.478857 1.8470284
29000 1.0581145 0 1.2535509 5.3697479 2.4627045
30000 0.93612564 0 1.185532 5.5520142 3.0783806
31000 0.94387516 0 1.1716454 5.8655485 3.6940568
32000 0.83953515 0 1.0737746 5.5551953 4.3097329
33000 0.84862926 0 1.0564042 5.7795428 4.925409
34000 0.83621877 0 1.079387 5.7514243 5.5410852
35000 0.86938506 0 1.031783 4.5897825 6.1567613
36000 0.88990609 0 1.0807597 5.3751744 6.7724374
37000 0.89534631 0 1.1238882 5.2400355 7.3881135
38000 0.98545003 0 1.2121125 5.7783854 -7.3881135
39000 0.96737778 0 1.2472934 6.1139 -6.7724374
40000 1.0664194 0 1.2956811 5.7353661 -6.1567613
41000 1.0681494 0 1.3269435 6.3102722 -5.5410852
42000 1.0875422 0 1.3963739 7.1208066 -4.925409
43000 1.0968173 0 1.3388062 6.1704339 -4.3097329
44000 1.1182109 0 1.3773214 7.0872686 -3.6940568
45000 1.1243261 0 1.432186 6.884782 -3.0783806
46000 1.039713 0 1.4389721 7.5585257 -2.4627045
47000 1.0816108 0 1.4100361 6.4611126 -1.8470284
48000 0.97637127 0 1.3605389 7.3992744 -1.2313523
49000 1.0361978 0 1.2721873 5.8166109 -0.61567613
50000 0.92367087 0 1.1875669 6.4685214 0
Loop time of 13.6129 on 2 procs for 50000 steps with 160 atoms
Performance: 1586733.497 tau/day, 3672.994 timesteps/s
59.3% CPU use with 2 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
Neigh | 0.0015125 | 0.0015551 | 0.0015976 | 0.1 | 0.01
Comm | 0.026598 | 0.028413 | 0.030227 | 1.1 | 0.21
Output | 0.00046492 | 0.00063884 | 0.00081277 | 0.0 | 0.00
Modify | 13.465 | 13.483 | 13.501 | 0.5 | 99.04
Other | | 0.0994 | | | 0.73
Nlocal: 80 ave 80 max 80 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 5257
Dangerous builds = 0
Total wall time: 0:00:13

129
examples/message/log.28Aug18.message.tilt.g++.1 Normal file
View File

@ -0,0 +1,129 @@
LAMMPS (22 Aug 2018)
# 2d NEMD simulation - no client/server mode
units lj
atom_style atomic
dimension 2
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000437021 secs
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
thermo_style custom step temp epair etotal press xy
thermo 1000
run 50000
Neighbor list info ...
update every 1 steps, delay 0 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 = 24 19 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/2d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.065 | 3.065 | 3.065 Mbytes
Step Temp E_pair TotEng Press Xy
0 1.44 0 1.431 1.2080502 0
1000 1.1326992 0.25863754 1.3842573 6.0588079 0.61567613
2000 1.0158438 0.33502643 1.3445212 7.2638652 1.2313523
3000 1.0968167 0.3149227 1.4048843 7.0653223 1.8470284
4000 1.0070993 0.40611915 1.4069241 7.7283521 2.4627045
5000 1.1153133 0.2674828 1.3758254 6.2949171 3.0783806
6000 1.0170665 0.25843673 1.2691466 6.049412 3.6940568
7000 1.0224605 0.20974914 1.2258193 5.5104976 4.3097329
8000 0.96149374 0.24035439 1.1958388 5.4179146 4.925409
9000 0.87759014 0.2590493 1.1311545 5.8711239 5.5410852
10000 0.83791968 0.23477897 1.0674617 5.666904 6.1567613
11000 0.87702487 0.22958877 1.1011322 5.9068062 6.7724374
12000 0.81507294 0.26375817 1.0737369 5.9166925 7.3881135
13000 0.85655284 0.24676491 1.0979643 5.6918734 -7.3881135
14000 0.84369293 0.27818471 1.1166046 6.4146184 -6.7724374
15000 0.90052173 0.19836095 1.0932544 5.2690913 -6.1567613
16000 0.83836874 0.26921637 1.1023453 5.9579526 -5.5410852
17000 0.90492897 0.21933098 1.1186041 5.6042194 -4.925409
18000 0.90113412 0.24880908 1.1443111 6.0634846 -4.3097329
19000 1.0160445 0.17252962 1.1822239 5.3149334 -3.6940568
20000 0.96217234 0.2414377 1.1975965 5.476653 -3.0783806
21000 0.98229664 0.27569118 1.2518485 5.9340174 -2.4627045
22000 1.0551763 0.26997615 1.3185576 6.2094112 -1.8470284
23000 1.051999 0.34076639 1.3861904 7.082385 -1.2313523
24000 1.1350071 0.23701844 1.3649317 6.1829742 -0.61567613
25000 1.0946409 0.33366032 1.4214597 7.1907559 0
26000 1.1511799 0.24626808 1.3902531 5.8469984 0.61567613
27000 1.1009203 0.25653085 1.3505704 6.1504287 1.2313523
28000 1.0521302 0.2876798 1.3332342 5.9906187 1.8470284
29000 1.0518465 0.21853 1.2638025 5.6577549 2.4627045
30000 0.97264625 0.28758145 1.2541487 6.5769804 3.0783806
31000 1.0133579 0.31575837 1.3227828 6.6650893 3.6940568
32000 1.0714324 0.28757036 1.3523063 6.2682059 4.3097329
33000 1.0739451 0.28062459 1.3478575 6.6862746 4.925409
34000 1.0056867 0.38289586 1.382297 7.1120131 5.5410852
35000 1.0911349 0.26370939 1.3480247 6.1476048 6.1567613
36000 1.0618618 0.28269593 1.3379211 6.9414608 6.7724374
37000 1.0704991 0.29974994 1.3635585 7.0834346 7.3881135
38000 1.1087507 0.2682201 1.3700411 5.8506019 -7.3881135
39000 1.1303733 0.22362416 1.3469326 5.2500269 -6.7724374
40000 1.0174248 0.28956571 1.3006316 6.4491571 -6.1567613
41000 0.95981887 0.29162143 1.2454414 6.4658646 -5.5410852
42000 0.88302144 0.30432252 1.1818251 6.7401923 -4.925409
43000 0.93164419 0.25110308 1.1769245 5.9067383 -4.3097329
44000 0.98352598 0.23322873 1.2106077 5.5606585 -3.6940568
45000 1.0247245 0.26503082 1.2833508 6.533394 -3.0783806
46000 0.93004532 0.32277782 1.2470104 6.4689179 -2.4627045
47000 1.0653176 0.29185413 1.3505135 6.9534569 -1.8470284
48000 1.0401524 0.3420245 1.3756759 6.8016042 -1.2313523
49000 1.0023407 0.31833091 1.314407 6.7385662 -0.61567613
50000 1.0566272 0.28657142 1.3365947 6.261203 0
Loop time of 1.15672 on 1 procs for 50000 steps with 160 atoms
Performance: 18673426.371 tau/day, 43225.524 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 | 0.19267 | 0.19267 | 0.19267 | 0.0 | 16.66
Neigh | 0.15156 | 0.15156 | 0.15156 | 0.0 | 13.10
Comm | 0.044569 | 0.044569 | 0.044569 | 0.0 | 3.85
Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.05
Modify | 0.71051 | 0.71051 | 0.71051 | 0.0 | 61.42
Other | | 0.05684 | | | 4.91
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 71 ave 71 max 71 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 362 ave 362 max 362 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 362
Ave neighs/atom = 2.2625
Neighbor list builds = 5256
Dangerous builds = 0
Total wall time: 0:00:01

129
examples/message/log.28Aug18.message.tilt.g++.4 Normal file
View File

@ -0,0 +1,129 @@
LAMMPS (22 Aug 2018)
# 2d NEMD simulation - no client/server mode
units lj
atom_style atomic
dimension 2
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000396967 secs
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
thermo_style custom step temp epair etotal press xy
thermo 1000
run 50000
Neighbor list info ...
update every 1 steps, delay 0 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 = 24 19 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/2d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.065 | 3.065 | 3.065 Mbytes
Step Temp E_pair TotEng Press Xy
0 1.44 0 1.431 1.2080502 0
1000 1.1326992 0.25863754 1.3842573 6.0588079 0.61567613
2000 1.0158438 0.33502643 1.3445212 7.2638652 1.2313523
3000 1.0968167 0.3149227 1.4048843 7.0653223 1.8470284
4000 1.0070993 0.40611915 1.4069241 7.7283521 2.4627045
5000 1.1153133 0.2674828 1.3758254 6.2949171 3.0783806
6000 1.0170665 0.25843673 1.2691466 6.049412 3.6940568
7000 1.0224605 0.20974914 1.2258193 5.5104976 4.3097329
8000 0.96149374 0.24035439 1.1958388 5.4179146 4.925409
9000 0.87759014 0.2590493 1.1311545 5.8711239 5.5410852
10000 0.83791968 0.23477897 1.0674617 5.666904 6.1567613
11000 0.87702487 0.22958877 1.1011322 5.9068062 6.7724374
12000 0.81507294 0.26375817 1.0737369 5.9166925 7.3881135
13000 0.85655284 0.24676491 1.0979643 5.6918734 -7.3881135
14000 0.84369293 0.27818471 1.1166046 6.4146184 -6.7724374
15000 0.90052173 0.19836095 1.0932544 5.2690913 -6.1567613
16000 0.83836874 0.26921637 1.1023453 5.9579526 -5.5410852
17000 0.90492897 0.21933098 1.1186041 5.6042194 -4.925409
18000 0.90113412 0.24880908 1.1443111 6.0634846 -4.3097329
19000 1.0160445 0.17252962 1.1822239 5.3149334 -3.6940568
20000 0.96217234 0.2414377 1.1975965 5.476653 -3.0783806
21000 0.98229664 0.27569118 1.2518485 5.9340174 -2.4627045
22000 1.0551763 0.26997615 1.3185576 6.2094112 -1.8470284
23000 1.051999 0.34076639 1.3861904 7.082385 -1.2313523
24000 1.1350071 0.23701844 1.3649317 6.1829742 -0.61567613
25000 1.0946409 0.33366032 1.4214597 7.1907559 0
26000 1.1511799 0.24626808 1.3902531 5.8469984 0.61567613
27000 1.1009203 0.25653085 1.3505704 6.1504287 1.2313523
28000 1.0521302 0.2876798 1.3332342 5.9906187 1.8470284
29000 1.0518465 0.21853 1.2638025 5.6577549 2.4627045
30000 0.97264625 0.28758145 1.2541487 6.5769804 3.0783806
31000 1.0133579 0.31575837 1.3227828 6.6650893 3.6940568
32000 1.0714324 0.28757036 1.3523063 6.2682059 4.3097329
33000 1.0739451 0.28062459 1.3478575 6.6862746 4.925409
34000 1.0056867 0.38289586 1.382297 7.1120131 5.5410852
35000 1.0911349 0.26370939 1.3480247 6.1476048 6.1567613
36000 1.0618618 0.28269593 1.3379211 6.9414608 6.7724374
37000 1.0704991 0.29974994 1.3635585 7.0834346 7.3881135
38000 1.1087507 0.2682201 1.3700411 5.8506019 -7.3881135
39000 1.1303733 0.22362416 1.3469326 5.2500269 -6.7724374
40000 1.0174248 0.28956571 1.3006316 6.4491571 -6.1567613
41000 0.95981887 0.29162143 1.2454414 6.4658646 -5.5410852
42000 0.88302144 0.30432252 1.1818251 6.7401923 -4.925409
43000 0.93164419 0.25110308 1.1769245 5.9067383 -4.3097329
44000 0.98352598 0.23322873 1.2106077 5.5606585 -3.6940568
45000 1.0247245 0.26503082 1.2833508 6.533394 -3.0783806
46000 0.93004532 0.32277782 1.2470104 6.4689179 -2.4627045
47000 1.0653176 0.29185413 1.3505135 6.9534569 -1.8470284
48000 1.0401524 0.3420245 1.3756759 6.8016042 -1.2313523
49000 1.0023407 0.31833091 1.314407 6.7385662 -0.61567613
50000 1.0566272 0.28657142 1.3365947 6.261203 0
Loop time of 0.92653 on 1 procs for 50000 steps with 160 atoms
Performance: 23312793.646 tau/day, 53964.800 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.15063 | 0.15063 | 0.15063 | 0.0 | 16.26
Neigh | 0.11869 | 0.11869 | 0.11869 | 0.0 | 12.81
Comm | 0.035839 | 0.035839 | 0.035839 | 0.0 | 3.87
Output | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.07
Modify | 0.57422 | 0.57422 | 0.57422 | 0.0 | 61.98
Other | | 0.0465 | | | 5.02
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 71 ave 71 max 71 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 362 ave 362 max 362 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 362
Ave neighs/atom = 2.2625
Neighbor list builds = 5256
Dangerous builds = 0
Total wall time: 0:00:00

48
examples/message/log.28Aug18.message.tilt.server.mpione.g++.1 Normal file
View File

@ -0,0 +1,48 @@
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file
if "${mode} == file" then "message server md file tmp.couple" elif "${mode} == zmq" "message server md zmq *:5555" elif "${mode} == mpione" "message server md mpi/one" elif "${mode} == mpitwo" "message server md mpi/two tmp.couple"
message server md mpi/one
units lj
atom_style atomic
dimension 2
atom_modify map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000438929 secs
mass * 1.0 # masses not used by server
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
server md
1 by 1 by 1 MPI processor grid
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 0 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 = 24 19 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/2d/newton/tri
bin: standard
Server MD calls = 50001
Server MD reneighborings 5073
Total wall time: 0:00:01

48
examples/message/log.28Aug18.message.tilt.server.mpione.g++.4 Normal file
View File

@ -0,0 +1,48 @@
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file
if "${mode} == file" then "message server md file tmp.couple" elif "${mode} == zmq" "message server md zmq *:5555" elif "${mode} == mpione" "message server md mpi/one" elif "${mode} == mpitwo" "message server md mpi/two tmp.couple"
message server md mpi/one
units lj
atom_style atomic
dimension 2
atom_modify map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000455141 secs
mass * 1.0 # masses not used by server
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
server md
2 by 2 by 1 MPI processor grid
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 0 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 = 24 19 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/2d/newton/tri
bin: standard
Server MD calls = 50001
Server MD reneighborings 5066
Total wall time: 0:00:02

48
examples/message/log.28Aug18.message.tilt.server.mpitwo.g++.1 Normal file
View File

@ -0,0 +1,48 @@
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file
if "${mode} == file" then "message server md file tmp.couple" elif "${mode} == zmq" "message server md zmq *:5555" elif "${mode} == mpione" "message server md mpi/one" elif "${mode} == mpitwo" "message server md mpi/two tmp.couple"
message server md mpi/two tmp.couple
units lj
atom_style atomic
dimension 2
atom_modify map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000521898 secs
mass * 1.0 # masses not used by server
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
server md
1 by 1 by 1 MPI processor grid
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 0 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 = 24 19 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/2d/newton/tri
bin: standard
Server MD calls = 50001
Server MD reneighborings 5073
Total wall time: 0:00:04

48
examples/message/log.28Aug18.message.tilt.server.mpitwo.g++.4 Normal file
View File

@ -0,0 +1,48 @@
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file
if "${mode} == file" then "message server md file tmp.couple" elif "${mode} == zmq" "message server md zmq *:5555" elif "${mode} == mpione" "message server md mpi/one" elif "${mode} == mpitwo" "message server md mpi/two tmp.couple"
message server md mpi/two tmp.couple
units lj
atom_style atomic
dimension 2
atom_modify map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000378847 secs
mass * 1.0 # masses not used by server
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
server md
2 by 2 by 1 MPI processor grid
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 0 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 = 24 19 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/2d/newton/tri
bin: standard
Server MD calls = 50001
Server MD reneighborings 5066
Total wall time: 0:00:06

48
examples/message/log.28Aug18.message.tilt.server.zmq.g++.1 Normal file
View File

@ -0,0 +1,48 @@
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file
if "${mode} == file" then "message server md file tmp.couple" elif "${mode} == zmq" "message server md zmq *:5555" elif "${mode} == mpione" "message server md mpi/one" elif "${mode} == mpitwo" "message server md mpi/two tmp.couple"
message server md zmq *:5555
units lj
atom_style atomic
dimension 2
atom_modify map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000557184 secs
mass * 1.0 # masses not used by server
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
server md
1 by 1 by 1 MPI processor grid
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 0 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 = 24 19 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/2d/newton/tri
bin: standard
Server MD calls = 50001
Server MD reneighborings 5073
Total wall time: 0:00:12

48
examples/message/log.28Aug18.message.tilt.server.zmq.g++.4 Normal file
View File

@ -0,0 +1,48 @@
LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - server script
variable mode index file
if "${mode} == file" then "message server md file tmp.couple" elif "${mode} == zmq" "message server md zmq *:5555" elif "${mode} == mpione" "message server md mpi/one" elif "${mode} == mpitwo" "message server md mpi/two tmp.couple"
message server md zmq *:5555
units lj
atom_style atomic
dimension 2
atom_modify map yes
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000586987 secs
mass * 1.0 # masses not used by server
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
server md
2 by 2 by 1 MPI processor grid
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 0 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 = 24 19 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/2d/newton/tri
bin: standard
Server MD calls = 50001
Server MD reneighborings 5066
Total wall time: 0:00:13

7
src/MESSAGE/fix_client_md.cpp
View File

@ -14,6 +14,7 @@
#include <cstdio>
#include <cstring>
#include "fix_client_md.h"
#include "update.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
@ -28,7 +29,7 @@ using namespace LAMMPS_NS;
using namespace CSLIB_NS;
using namespace FixConst;
enum{OTHER,REAL,METAL}
enum{OTHER,REAL,METAL};
enum{SETUP=1,STEP};
enum{DIM=1,PERIODICITY,ORIGIN,BOX,NATOMS,NTYPES,TYPES,COORDS,UNITS,CHARGE};
enum{FORCES=1,ENERGY,VIRIAL,ERROR};
@ -154,7 +155,7 @@ void FixClientMD::setup(int vflag)
receive_fev(vflag);
if (server_error) {
str = char[64];
char str[64];
sprintf(str,"Fix client/md received server error %d\n",server_error);
error->all(FLERR,str);
}
@ -205,7 +206,7 @@ void FixClientMD::post_force(int vflag)
receive_fev(vflag);
if (server_error) {
str = char[64];
char str[64];
sprintf(str,"Fix client/md received server error %d\n",server_error);
error->all(FLERR,str);
}

10
src/MESSAGE/fix_client_md.h
View File

@ -37,16 +37,16 @@ class FixClientMD : public Fix {
double compute_scalar();
private:
int maxatom,units;
double box[3][3];
int maxatom,units,server_error;
double eng;
double *xpbc;
double inv_nprocs;
double fconvert,econvert,vconvert;
double box[3][3];
double *xpbc;
void pack_coords();
void receive_fev(int );
void pack_box();
void receive_fev(int);
};
}

17
src/MESSAGE/server_md.cpp
View File

@ -24,6 +24,7 @@
#include "neighbor.h"
#include "comm.h"
#include "domain.h"
#include "memory.h"
#include "error.h"
// CSlib interface
@ -33,7 +34,7 @@
using namespace LAMMPS_NS;
using namespace CSLIB_NS;
enum{OTHER,REAL,METAL}
enum{OTHER,REAL,METAL};
enum{SETUP=1,STEP};
enum{DIM=1,PERIODICITY,ORIGIN,BOX,NATOMS,NTYPES,TYPES,COORDS,UNITS,CHARGE};
enum{FORCES=1,ENERGY,VIRIAL,ERROR};
@ -68,7 +69,7 @@ ServerMD::ServerMD(LAMMPS *lmp) : Pointers(lmp)
/* ---------------------------------------------------------------------- */
ServerMD::~ServerMD();
ServerMD::~ServerMD()
{
memory->destroy(fcopy);
}
@ -113,7 +114,7 @@ void ServerMD::loop()
double *box = NULL;
int *types = NULL;
double *coords = NULL;
char *units = NULL;
char *unit_style = NULL;
double *charge = NULL;
for (int ifield = 0; ifield < nfield; ifield++) {
@ -124,7 +125,7 @@ void ServerMD::loop()
} else if (fieldID[ifield] == PERIODICITY) {
periodicity = (int *) cs->unpack(PERIODICITY);
if (periodicity[0] != domain->periodicity[0] ||
periodicity[1] != domain->periodicity[1]
periodicity[1] != domain->periodicity[1] ||
periodicity[2] != domain->periodicity[2])
error->all(FLERR,"Server md periodicity mis-match with client");
} else if (fieldID[ifield] == ORIGIN) {
@ -145,7 +146,7 @@ void ServerMD::loop()
coords = (double *) cs->unpack(COORDS);
} else if (fieldID[ifield] == UNITS) {
units = (char *) cs->unpack(UNITS);
unit_style = (char *) cs->unpack(UNITS);
} else if (fieldID[ifield] == CHARGE) {
charge = (double *) cs->unpack(CHARGE);
} else error->all(FLERR,"Server md setup field unknown");
@ -155,7 +156,7 @@ void ServerMD::loop()
natoms < 0 || ntypes < 0 || !types || !coords)
error->all(FLERR,"Required server md setup field not received");
if (units && strcmp(units,update->unit_style) != 0)
if (unit_style && strcmp(unit_style,update->unit_style) != 0)
error->all(FLERR,"Server md does not match client units");
if (charge && atom->q_flag == 0)
@ -221,7 +222,7 @@ void ServerMD::loop()
// STEP receive at each timestep of run or minimization
// required fields: COORDS
// optional fields: BOXLO, BOXHI, BOXTILT
// optional fields: ORIGIN, BOX
} else if (msgID == STEP) {
@ -354,7 +355,7 @@ void ServerMD::send_fev(int msgID)
else {
double **f = atom->f;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++) {
for (int i = 0; i < nlocal; i++) {
fcopy[i][0] = fconvert*f[i][0];
fcopy[i][1] = fconvert*f[i][1];
fcopy[i][2] = fconvert*f[i][2];

3
src/MESSAGE/server_md.h
View File

@ -26,9 +26,10 @@ class ServerMD : protected Pointers {
private:
int units;
double fconvert,econvert,vconvert;
double **fcopy;
void box_change(double *, double *, double *);
void box_change(double *, double *);
void send_fev(int);
};