updates to MD protocol and examples (83d453e7) · Commits · 郑智淋 / lammps

examples/COUPLE/lammps_mc/README

+12 −8

Original line number	Diff line number	Diff line
		@@ -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.

		----------------

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

+20 −20

Original line number	Diff line number	Diff line
		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

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

+20 −20

Original line number	Diff line number	Diff line
		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

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

+12 −12

Original line number	Diff line number	Diff line
		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

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

+18 −18

Original line number	Diff line number	Diff line
		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

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