From 8bbd8cf304ac8a03b6116cbb7eb6238493583312 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Mon, 20 Jun 2016 14:33:10 -0400
Subject: [PATCH] Update PETN benchmark.
---
.../{petn_58.lammps => lammps/data.reaxc} | 0
data/benchmarks/petn/lammps/in.reaxc | 22 +++++++
.../petn/lammps/log.26Jun12.reaxc.1 | 61 +++++++++++++++++++
.../petn/lammps/log.26Jun12.reaxc.4 | 61 +++++++++++++++++++
4 files changed, 144 insertions(+)
rename data/benchmarks/petn/{petn_58.lammps => lammps/data.reaxc} (100%)
create mode 100644 data/benchmarks/petn/lammps/in.reaxc
create mode 100644 data/benchmarks/petn/lammps/log.26Jun12.reaxc.1
create mode 100644 data/benchmarks/petn/lammps/log.26Jun12.reaxc.4
diff --git a/data/benchmarks/petn/petn_58.lammps b/data/benchmarks/petn/lammps/data.reaxc
similarity index 100%
rename from data/benchmarks/petn/petn_58.lammps
rename to data/benchmarks/petn/lammps/data.reaxc
diff --git a/data/benchmarks/petn/lammps/in.reaxc b/data/benchmarks/petn/lammps/in.reaxc
new file mode 100644
index 00000000..fb84bcca
--- /dev/null
+++ b/data/benchmarks/petn/lammps/in.reaxc
@@ -0,0 +1,22 @@
+# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
+
+units real
+atom_style charge
+
+read_data data.reax
+
+replicate 7 8 10
+
+velocity all create 300.0 9999
+
+pair_style reax/c NULL
+pair_coeff * * ffield.reax 1 2 3 4
+
+timestep 0.1
+fix 1 all nve
+fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
+
+thermo 10
+thermo_style custom step temp ke pe pxx pyy pzz etotal
+
+run 100
diff --git a/data/benchmarks/petn/lammps/log.26Jun12.reaxc.1 b/data/benchmarks/petn/lammps/log.26Jun12.reaxc.1
new file mode 100644
index 00000000..703d6333
--- /dev/null
+++ b/data/benchmarks/petn/lammps/log.26Jun12.reaxc.1
@@ -0,0 +1,61 @@
+LAMMPS (30 Jun 2012)
+# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
+
+units real
+atom_style charge
+
+read_data data.reax
+ orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
+ 1 by 1 by 1 MPI processor grid
+ 58 atoms
+
+replicate 7 8 10
+ orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
+ 1 by 1 by 1 MPI processor grid
+ 32480 atoms
+
+velocity all create 300.0 9999
+
+pair_style reax/c NULL
+pair_coeff * * ffield.reax 1 2 3 4
+
+timestep 0.1
+fix 1 all nve
+fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
+
+thermo 10
+thermo_style custom step temp ke pe pxx pyy pzz etotal
+
+run 100
+Memory usage per processor = 290.813 Mbytes
+Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
+ 0 300 29044.119 -3232140.8 22822.641 -29350.75 6269.9587 -3203096.6
+ 10 297.46826 28799.011 -3231900.7 22429.993 -23451.647 8632.9947 -3203101.7
+ 20 281.19686 27223.717 -3230326.1 18750.967 -10261.149 11753.374 -3203102.4
+ 30 264.44551 25601.956 -3228706.6 11945.12 5439.3337 13773.491 -3203104.6
+ 40 259.21485 25095.556 -3228205.6 3632.1983 18743.212 13728.05 -3203110.1
+ 50 261.28805 25296.271 -3228414.6 -4398.2677 26482.197 11507.677 -3203118.3
+ 60 257.70779 24949.652 -3228077.4 -9603.7544 28618.606 8576.0388 -3203127.8
+ 70 247.45488 23957.03 -3227092.6 -11047.563 25561.983 5786.1739 -3203135.6
+ 80 245.01202 23720.528 -3226863.5 -9338.6904 17459.913 3182.5255 -3203143
+ 90 260.13701 25184.834 -3228330.7 -5428.6211 5185.3492 974.10222 -3203145.8
+ 100 283.73163 27469.118 -3230613.8 -830.3439 -9143.6599 -640.66249 -3203144.7
+Loop time of 354.457 on 1 procs for 100 steps with 32480 atoms
+
+Pair time (%) = 256.137 (72.2618)
+Neigh time (%) = 0 (0)
+Comm time (%) = 0.0505295 (0.0142555)
+Outpt time (%) = 0.0035758 (0.00100881)
+Other time (%) = 98.266 (27.7229)
+
+Nlocal: 32480 ave 32480 max 32480 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 45128 ave 45128 max 45128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 12778082
+Ave neighs/atom = 393.414
+Neighbor list builds = 0
+Dangerous builds = 0
diff --git a/data/benchmarks/petn/lammps/log.26Jun12.reaxc.4 b/data/benchmarks/petn/lammps/log.26Jun12.reaxc.4
new file mode 100644
index 00000000..af9f0b3f
--- /dev/null
+++ b/data/benchmarks/petn/lammps/log.26Jun12.reaxc.4
@@ -0,0 +1,61 @@
+LAMMPS (30 Jun 2012)
+# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
+
+units real
+atom_style charge
+
+read_data data.reax
+ orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
+ 2 by 2 by 1 MPI processor grid
+ 58 atoms
+
+replicate 7 8 10
+ orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
+ 1 by 2 by 2 MPI processor grid
+ 32480 atoms
+
+velocity all create 300.0 9999
+
+pair_style reax/c NULL
+pair_coeff * * ffield.reax 1 2 3 4
+
+timestep 0.1
+fix 1 all nve
+fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
+
+thermo 10
+thermo_style custom step temp ke pe pxx pyy pzz etotal
+
+run 100
+Memory usage per processor = 93.1709 Mbytes
+Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
+ 0 300 29044.119 -3232140.8 22822.641 -29350.75 6269.9587 -3203096.6
+ 10 297.46826 28799.012 -3231900.7 22429.987 -23451.646 8633.0049 -3203101.7
+ 20 281.19693 27223.723 -3230326.1 18751.296 -10260.898 11753.565 -3203102.3
+ 30 264.44558 25601.963 -3228706.6 11944.966 5439.2052 13773.246 -3203104.6
+ 40 259.21484 25095.555 -3228205.6 3631.8687 18742.959 13727.737 -3203110.1
+ 50 261.28801 25296.266 -3228414.6 -4398.3911 26482.009 11507.488 -3203118.3
+ 60 257.70778 24949.652 -3228077.4 -9603.7946 28618.812 8576.0854 -3203127.8
+ 70 247.45493 23957.034 -3227092.6 -11047.674 25561.879 5786.0486 -3203135.6
+ 80 245.01206 23720.532 -3226863.5 -9338.5522 17460.083 3182.5874 -3203143
+ 90 260.13702 25184.835 -3228330.6 -5427.889 5185.8606 974.51576 -3203145.8
+ 100 283.73164 27469.118 -3230613.8 -830.13211 -9143.6107 -640.56137 -3203144.7
+Loop time of 111.882 on 4 procs for 100 steps with 32480 atoms
+
+Pair time (%) = 78.4446 (70.1135)
+Neigh time (%) = 0 (0)
+Comm time (%) = 2.94055 (2.62825)
+Outpt time (%) = 0.00161415 (0.00144272)
+Other time (%) = 30.4955 (27.2568)
+
+Nlocal: 8120 ave 8120 max 8120 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 21992 ave 21992 max 21992 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 13930976
+Ave neighs/atom = 428.909
+Neighbor list builds = 0
+Dangerous builds = 0
--
GitLab