From 19ac9d29599557ff643bef84b3abee6a022e302b Mon Sep 17 00:00:00 2001
From: dstelter92 <dstelter@bu.edu>
Date: Thu, 17 Nov 2016 09:31:07 -0500
Subject: [PATCH] turned off dev mode by default in temper_grem
---
.../USER/misc/grem/lj-temper/log.lammps.0 | 20 +++++++++----------
.../USER/misc/grem/lj-temper/log.lammps.1 | 20 +++++++++----------
.../USER/misc/grem/lj-temper/log.lammps.2 | 18 ++++++++---------
.../USER/misc/grem/lj-temper/log.lammps.3 | 18 ++++++++---------
examples/USER/misc/grem/lj-temper/screen.0 | 20 +++++++++----------
examples/USER/misc/grem/lj-temper/screen.1 | 20 +++++++++----------
examples/USER/misc/grem/lj-temper/screen.2 | 18 ++++++++---------
examples/USER/misc/grem/lj-temper/screen.3 | 18 ++++++++---------
src/USER-MISC/temper_grem.cpp | 2 +-
9 files changed, 77 insertions(+), 77 deletions(-)
diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.0 b/examples/USER/misc/grem/lj-temper/log.lammps.0
index b33704e688..d443a65941 100644
--- a/examples/USER/misc/grem/lj-temper/log.lammps.0
+++ b/examples/USER/misc/grem/lj-temper/log.lammps.0
@@ -1050,21 +1050,21 @@ Step Temp PotEng TotEng Press Volume
9980 289.5911 -3167.0262 -2736.2814 -46.256166 11981.927
9990 285.54388 -3165.4944 -2740.7695 24.670732 11982.422
10000 285.58052 -3167.0156 -2742.2362 17.213393 11982.918
-Loop time of 3.10584 on 1 procs for 10000 steps with 500 atoms
+Loop time of 3.0588 on 1 procs for 10000 steps with 500 atoms
-Performance: 278.186 ns/day, 0.086 hours/ns, 3219.740 timesteps/s
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 282.463 ns/day, 0.085 hours/ns, 3269.253 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 | 2.4909 | 2.4909 | 2.4909 | 0.0 | 80.20
-Bond | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.03
-Neigh | 0.046328 | 0.046328 | 0.046328 | 0.0 | 1.49
-Comm | 0.086798 | 0.086798 | 0.086798 | 0.0 | 2.79
-Output | 0.0088136 | 0.0088136 | 0.0088136 | 0.0 | 0.28
-Modify | 0.33556 | 0.33556 | 0.33556 | 0.0 | 10.80
-Other | | 0.1367 | | | 4.40
+Pair | 2.4773 | 2.4773 | 2.4773 | 0.0 | 80.99
+Bond | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.02
+Neigh | 0.046198 | 0.046198 | 0.046198 | 0.0 | 1.51
+Comm | 0.085616 | 0.085616 | 0.085616 | 0.0 | 2.80
+Output | 0.0087504 | 0.0087504 | 0.0087504 | 0.0 | 0.29
+Modify | 0.33407 | 0.33407 | 0.33407 | 0.0 | 10.92
+Other | | 0.1063 | | | 3.47
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.1 b/examples/USER/misc/grem/lj-temper/log.lammps.1
index ec27827d37..d8fa6b8f65 100644
--- a/examples/USER/misc/grem/lj-temper/log.lammps.1
+++ b/examples/USER/misc/grem/lj-temper/log.lammps.1
@@ -1050,21 +1050,21 @@ Step Temp PotEng TotEng Press Volume
9980 292.46983 -3166.1984 -2731.1717 368.01395 11956.352
9990 289.30448 -3163.4299 -2733.1114 428.95905 11956.65
10000 287.2552 -3162.6278 -2735.3575 452.79176 11956.957
-Loop time of 3.10632 on 1 procs for 10000 steps with 500 atoms
+Loop time of 3.05878 on 1 procs for 10000 steps with 500 atoms
-Performance: 278.142 ns/day, 0.086 hours/ns, 3219.241 timesteps/s
-97.4% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 282.465 ns/day, 0.085 hours/ns, 3269.274 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 | 2.5644 | 2.5644 | 2.5644 | 0.0 | 82.55
-Bond | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.02
-Neigh | 0.048237 | 0.048237 | 0.048237 | 0.0 | 1.55
-Comm | 0.090831 | 0.090831 | 0.090831 | 0.0 | 2.92
-Output | 0.0091362 | 0.0091362 | 0.0091362 | 0.0 | 0.29
-Modify | 0.34473 | 0.34473 | 0.34473 | 0.0 | 11.10
-Other | | 0.04829 | | | 1.55
+Pair | 2.5225 | 2.5225 | 2.5225 | 0.0 | 82.47
+Bond | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.03
+Neigh | 0.047811 | 0.047811 | 0.047811 | 0.0 | 1.56
+Comm | 0.088761 | 0.088761 | 0.088761 | 0.0 | 2.90
+Output | 0.0088358 | 0.0088358 | 0.0088358 | 0.0 | 0.29
+Modify | 0.34062 | 0.34062 | 0.34062 | 0.0 | 11.14
+Other | | 0.04948 | | | 1.62
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.2 b/examples/USER/misc/grem/lj-temper/log.lammps.2
index 91f0114926..8a68dcf114 100644
--- a/examples/USER/misc/grem/lj-temper/log.lammps.2
+++ b/examples/USER/misc/grem/lj-temper/log.lammps.2
@@ -1050,21 +1050,21 @@ Step Temp PotEng TotEng Press Volume
9980 302.79215 -3141.6801 -2691.2997 -549.31453 12094.705
9990 298.76705 -3137.9719 -2693.5785 -471.44792 12095.532
10000 293.75232 -3132.9975 -2696.0631 -368.66716 12096.35
-Loop time of 3.10632 on 1 procs for 10000 steps with 500 atoms
+Loop time of 3.0586 on 1 procs for 10000 steps with 500 atoms
-Performance: 278.142 ns/day, 0.086 hours/ns, 3219.240 timesteps/s
+Performance: 282.482 ns/day, 0.085 hours/ns, 3269.465 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 | 2.5424 | 2.5424 | 2.5424 | 0.0 | 81.85
-Bond | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.02
-Neigh | 0.053134 | 0.053134 | 0.053134 | 0.0 | 1.71
-Comm | 0.089015 | 0.089015 | 0.089015 | 0.0 | 2.87
-Output | 0.0091839 | 0.0091839 | 0.0091839 | 0.0 | 0.30
-Modify | 0.34466 | 0.34466 | 0.34466 | 0.0 | 11.10
-Other | | 0.06725 | | | 2.16
+Pair | 2.5213 | 2.5213 | 2.5213 | 0.0 | 82.43
+Bond | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.02
+Neigh | 0.052297 | 0.052297 | 0.052297 | 0.0 | 1.71
+Comm | 0.089669 | 0.089669 | 0.089669 | 0.0 | 2.93
+Output | 0.0087938 | 0.0087938 | 0.0087938 | 0.0 | 0.29
+Modify | 0.33955 | 0.33955 | 0.33955 | 0.0 | 11.10
+Other | | 0.04631 | | | 1.51
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.3 b/examples/USER/misc/grem/lj-temper/log.lammps.3
index dfd33f5811..842b83bf2c 100644
--- a/examples/USER/misc/grem/lj-temper/log.lammps.3
+++ b/examples/USER/misc/grem/lj-temper/log.lammps.3
@@ -1050,21 +1050,21 @@ Step Temp PotEng TotEng Press Volume
9980 315.32365 -3116.6383 -2647.6183 -581.88834 12177.944
9990 318.62429 -3116.9494 -2643.0199 -645.86627 12179.479
10000 319.22187 -3118.2624 -2643.444 -686.57936 12180.999
-Loop time of 3.10616 on 1 procs for 10000 steps with 500 atoms
+Loop time of 3.0588 on 1 procs for 10000 steps with 500 atoms
-Performance: 278.157 ns/day, 0.086 hours/ns, 3219.412 timesteps/s
+Performance: 282.464 ns/day, 0.085 hours/ns, 3269.256 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 | 2.4962 | 2.4962 | 2.4962 | 0.0 | 80.36
-Bond | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03
-Neigh | 0.052682 | 0.052682 | 0.052682 | 0.0 | 1.70
-Comm | 0.088331 | 0.088331 | 0.088331 | 0.0 | 2.84
-Output | 0.0086985 | 0.0086985 | 0.0086985 | 0.0 | 0.28
-Modify | 0.33498 | 0.33498 | 0.33498 | 0.0 | 10.78
-Other | | 0.1245 | | | 4.01
+Pair | 2.4462 | 2.4462 | 2.4462 | 0.0 | 79.97
+Bond | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.02
+Neigh | 0.052088 | 0.052088 | 0.052088 | 0.0 | 1.70
+Comm | 0.08725 | 0.08725 | 0.08725 | 0.0 | 2.85
+Output | 0.0084825 | 0.0084825 | 0.0084825 | 0.0 | 0.28
+Modify | 0.33259 | 0.33259 | 0.33259 | 0.0 | 10.87
+Other | | 0.1315 | | | 4.30
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/misc/grem/lj-temper/screen.0 b/examples/USER/misc/grem/lj-temper/screen.0
index 613c14e194..4dc26c49b3 100644
--- a/examples/USER/misc/grem/lj-temper/screen.0
+++ b/examples/USER/misc/grem/lj-temper/screen.0
@@ -1028,21 +1028,21 @@ Step Temp PotEng TotEng Press Volume
9980 289.5911 -3167.0262 -2736.2814 -46.256166 11981.927
9990 285.54388 -3165.4944 -2740.7695 24.670732 11982.422
10000 285.58052 -3167.0156 -2742.2362 17.213393 11982.918
-Loop time of 3.10584 on 1 procs for 10000 steps with 500 atoms
+Loop time of 3.0588 on 1 procs for 10000 steps with 500 atoms
-Performance: 278.186 ns/day, 0.086 hours/ns, 3219.740 timesteps/s
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 282.463 ns/day, 0.085 hours/ns, 3269.253 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 | 2.4909 | 2.4909 | 2.4909 | 0.0 | 80.20
-Bond | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.03
-Neigh | 0.046328 | 0.046328 | 0.046328 | 0.0 | 1.49
-Comm | 0.086798 | 0.086798 | 0.086798 | 0.0 | 2.79
-Output | 0.0088136 | 0.0088136 | 0.0088136 | 0.0 | 0.28
-Modify | 0.33556 | 0.33556 | 0.33556 | 0.0 | 10.80
-Other | | 0.1367 | | | 4.40
+Pair | 2.4773 | 2.4773 | 2.4773 | 0.0 | 80.99
+Bond | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.02
+Neigh | 0.046198 | 0.046198 | 0.046198 | 0.0 | 1.51
+Comm | 0.085616 | 0.085616 | 0.085616 | 0.0 | 2.80
+Output | 0.0087504 | 0.0087504 | 0.0087504 | 0.0 | 0.29
+Modify | 0.33407 | 0.33407 | 0.33407 | 0.0 | 10.92
+Other | | 0.1063 | | | 3.47
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/misc/grem/lj-temper/screen.1 b/examples/USER/misc/grem/lj-temper/screen.1
index 1fe0111534..a605fd785b 100644
--- a/examples/USER/misc/grem/lj-temper/screen.1
+++ b/examples/USER/misc/grem/lj-temper/screen.1
@@ -1028,21 +1028,21 @@ Step Temp PotEng TotEng Press Volume
9980 292.46983 -3166.1984 -2731.1717 368.01395 11956.352
9990 289.30448 -3163.4299 -2733.1114 428.95905 11956.65
10000 287.2552 -3162.6278 -2735.3575 452.79176 11956.957
-Loop time of 3.10632 on 1 procs for 10000 steps with 500 atoms
+Loop time of 3.05878 on 1 procs for 10000 steps with 500 atoms
-Performance: 278.142 ns/day, 0.086 hours/ns, 3219.241 timesteps/s
-97.4% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 282.465 ns/day, 0.085 hours/ns, 3269.274 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 | 2.5644 | 2.5644 | 2.5644 | 0.0 | 82.55
-Bond | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.02
-Neigh | 0.048237 | 0.048237 | 0.048237 | 0.0 | 1.55
-Comm | 0.090831 | 0.090831 | 0.090831 | 0.0 | 2.92
-Output | 0.0091362 | 0.0091362 | 0.0091362 | 0.0 | 0.29
-Modify | 0.34473 | 0.34473 | 0.34473 | 0.0 | 11.10
-Other | | 0.04829 | | | 1.55
+Pair | 2.5225 | 2.5225 | 2.5225 | 0.0 | 82.47
+Bond | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.03
+Neigh | 0.047811 | 0.047811 | 0.047811 | 0.0 | 1.56
+Comm | 0.088761 | 0.088761 | 0.088761 | 0.0 | 2.90
+Output | 0.0088358 | 0.0088358 | 0.0088358 | 0.0 | 0.29
+Modify | 0.34062 | 0.34062 | 0.34062 | 0.0 | 11.14
+Other | | 0.04948 | | | 1.62
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/misc/grem/lj-temper/screen.2 b/examples/USER/misc/grem/lj-temper/screen.2
index d08934034c..ae09d51ee1 100644
--- a/examples/USER/misc/grem/lj-temper/screen.2
+++ b/examples/USER/misc/grem/lj-temper/screen.2
@@ -1028,21 +1028,21 @@ Step Temp PotEng TotEng Press Volume
9980 302.79215 -3141.6801 -2691.2997 -549.31453 12094.705
9990 298.76705 -3137.9719 -2693.5785 -471.44792 12095.532
10000 293.75232 -3132.9975 -2696.0631 -368.66716 12096.35
-Loop time of 3.10632 on 1 procs for 10000 steps with 500 atoms
+Loop time of 3.0586 on 1 procs for 10000 steps with 500 atoms
-Performance: 278.142 ns/day, 0.086 hours/ns, 3219.240 timesteps/s
+Performance: 282.482 ns/day, 0.085 hours/ns, 3269.465 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 | 2.5424 | 2.5424 | 2.5424 | 0.0 | 81.85
-Bond | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.02
-Neigh | 0.053134 | 0.053134 | 0.053134 | 0.0 | 1.71
-Comm | 0.089015 | 0.089015 | 0.089015 | 0.0 | 2.87
-Output | 0.0091839 | 0.0091839 | 0.0091839 | 0.0 | 0.30
-Modify | 0.34466 | 0.34466 | 0.34466 | 0.0 | 11.10
-Other | | 0.06725 | | | 2.16
+Pair | 2.5213 | 2.5213 | 2.5213 | 0.0 | 82.43
+Bond | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.02
+Neigh | 0.052297 | 0.052297 | 0.052297 | 0.0 | 1.71
+Comm | 0.089669 | 0.089669 | 0.089669 | 0.0 | 2.93
+Output | 0.0087938 | 0.0087938 | 0.0087938 | 0.0 | 0.29
+Modify | 0.33955 | 0.33955 | 0.33955 | 0.0 | 11.10
+Other | | 0.04631 | | | 1.51
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/misc/grem/lj-temper/screen.3 b/examples/USER/misc/grem/lj-temper/screen.3
index 6347f3ada6..53ae2e33fb 100644
--- a/examples/USER/misc/grem/lj-temper/screen.3
+++ b/examples/USER/misc/grem/lj-temper/screen.3
@@ -1028,21 +1028,21 @@ Step Temp PotEng TotEng Press Volume
9980 315.32365 -3116.6383 -2647.6183 -581.88834 12177.944
9990 318.62429 -3116.9494 -2643.0199 -645.86627 12179.479
10000 319.22187 -3118.2624 -2643.444 -686.57936 12180.999
-Loop time of 3.10616 on 1 procs for 10000 steps with 500 atoms
+Loop time of 3.0588 on 1 procs for 10000 steps with 500 atoms
-Performance: 278.157 ns/day, 0.086 hours/ns, 3219.412 timesteps/s
+Performance: 282.464 ns/day, 0.085 hours/ns, 3269.256 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 | 2.4962 | 2.4962 | 2.4962 | 0.0 | 80.36
-Bond | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03
-Neigh | 0.052682 | 0.052682 | 0.052682 | 0.0 | 1.70
-Comm | 0.088331 | 0.088331 | 0.088331 | 0.0 | 2.84
-Output | 0.0086985 | 0.0086985 | 0.0086985 | 0.0 | 0.28
-Modify | 0.33498 | 0.33498 | 0.33498 | 0.0 | 10.78
-Other | | 0.1245 | | | 4.01
+Pair | 2.4462 | 2.4462 | 2.4462 | 0.0 | 79.97
+Bond | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.02
+Neigh | 0.052088 | 0.052088 | 0.052088 | 0.0 | 1.70
+Comm | 0.08725 | 0.08725 | 0.08725 | 0.0 | 2.85
+Output | 0.0084825 | 0.0084825 | 0.0084825 | 0.0 | 0.28
+Modify | 0.33259 | 0.33259 | 0.33259 | 0.0 | 10.87
+Other | | 0.1315 | | | 4.30
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp
index 0ced3162e5..4f589d9a05 100644
--- a/src/USER-MISC/temper_grem.cpp
+++ b/src/USER-MISC/temper_grem.cpp
@@ -41,7 +41,7 @@
using namespace LAMMPS_NS;
-#define TEMPER_DEBUG 1
+//#define TEMPER_DEBUG 1
/* ---------------------------------------------------------------------- */
--
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