diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.0 b/examples/USER/misc/grem/lj-temper/log.lammps.0 index b33704e6880f54283d602d15b030ff82e18373e1..d443a65941c55f37f7e33744df44c823a55c34e0 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 ec27827d379ad4cc55720129f8680789895b5d83..d8fa6b8f65f95c2928a69320d3199b81495b3fd8 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 91f01149269ccea6ee9d8b5d76dce60eb539f430..8a68dcf1140b9a4837db7452d28fd92f5facad6f 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 dfd33f58111246b0bc5ba804f41b6653d89fd176..842b83bf2cc9620c80a33df1f712bdbe9bae63c3 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 613c14e1940585dc2f7d13c70b73a04246c31a80..4dc26c49b3f5b5cdb0240a52ca02c1eeb87e503b 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 1fe011153453fbc0ba3e9929e9fd95518527607e..a605fd785b495324b5272880f1ffbe96b63cc474 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 d08934034cdf82fd15a60616a8dd886a5afa85c7..ae09d51ee1180c669817e8d344bb0c7e3a123e3a 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 6347f3ada61dca57ad51ce69246fe4319ba1b806..53ae2e33fb84f6a1a768c2d88cbd67a886b0e3a4 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 0ced3162e536a80660f175424a08aed983b0d8f6..4f589d9a057d7e5d6a2ec705a2baeabd4600c269 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 /* ---------------------------------------------------------------------- */