[gmx-developers] mdrun not working with VERSION 3.3_beta_20050202
Florian Haberl
Florian.Haberl at chemie.uni-erlangen.de
Wed Feb 16 16:10:31 CET 2005
Hi
some further benchmarks.
Hope attachment will not be lost.
Greetings,
Florian
--
-------------------------------------------------------------------------------
Florian Haberl Universitaet Erlangen/
Computer-Chemie-Centrum Nuernberg
Naegelsbachstr. 25
D-91052 Erlangen
Mailto: florian.haberl AT chemie.uni-erlangen.de
-------------------------------------------------------------------------------
-------------- next part --------------
Some Benchmarks
gromacs versions:
Gromacs 3.2.1 (actual version for normal benchmarks)
VERSION 3.3_beta_20050202 (from cvs)
icc version with:
mpich-1.2.6-intel8 or mpich-1.2.6-ib-intel81-64
intel_cc_81-026
intel_fc_81-023
without any compiling flags, question is if there is some further
improvment.
gcc version with:
mpich-1.2.6-gcc64 or mpich-1.2.6-ib-gcc64
gcc-3.4 (GCC) 3.4.4 20041113 (prerelease) (Debian 3.4.3-0.1.ql.w)
d.lzm only with pme
First only itanium 2 benchmarks after them some more benchmark results,
from different machines.
GFlops
Machine cc CPU d.dppc d.lzm d.villin
mc icc 1 0.48 0.74 1.02
mc-r icc 2 0.71 1.16 1.62
mc icc 2 0.77 1.31 1.81
mc icc 4 1.14 1.58 1.91
mc cvs icc 1 0.60 0.97 1.56
mc-r cvsicc 2 1.05 1.47 2.68
mc cvs icc 2 1.05 1.71 3.12
mc cvs icc 4 1.46 1.92 3.55
mc cvs d 1 0.58 0.84 1.15
mc-r cvsd 2 0.72 1.18 1.61
mc cvs d 2 0.73 1.71 2.04
mc cvs d 4 0.90 1.27 1.40
time in min:ss
Machine cc CPU d.dppc d.lzm d.villin
mc 1 146:27 26:45 2:35
mc-r 2 98:19 17:19 1:32
mc 2 96:26 15:18 1:22
mc 4 61:40 13:15 1:18
mc-cvs 1 119:08 20:48 1:48
mc-r cvs 2 68:27 13:57 1:10
mc-cvs 2 68:20 11:58 1:00
mc-cvs 4 49:22 11:05 1:03
mc cvs d 1 121:59 23:52 2:11
mc-r cvsd 2 98:58 17:20 1:34
mc cvs d 2 97:32 11:58 1:14
mc cvs d 4 78:49 16:42 1:48
ps/NODE hour
Machine cc CPU d.dppc d.lzm d.villin
mc 1 4.09 44.8 248.2
mc-r 2 6.10 69.3 391.3
mc 2 6.22 78.4 439.0
mc 4 9.73 90.6 461.5
mc-cvs 1 5.04 57.7 331.5
mc-r cvs 2 8.78 86.0 514.3
mc-cvs 2 8.81 100.3 600.0
mc-cvs 4 12.2 108.3 571.4
mc cvs d 1 4.92 50.3 274.3
mc-r cvsd 2 6.06 69.2 383.0
mc cvs d 2 6.15 100.3 486.5
mc cvs d 4 7.61 71.9 333.3
----------------------------------------------
GFlops
Machine cc CPU d.dppc d.lzm d.villin
ccda gcc 2 0.75 1.0 1.6
ccl gcc 1 0.76 1.0 1.6
ccat gcc 1 0.47 0.76 1.39
mekong gcc 2 0.93 1.2 1.48
gorgo icc 1 0.76 0.96 1.26
gorgo icc 2 1.3 1.7 2.15 em64t intel 8.1
gorgo icc 4 1.8 2.1 2.25
gorgo gcc 1 0.73 0.98 1.1
gorgo gcc 2 1.24 1.68 2.08
gorgo gcc 4 not yet
mc icc 1 0.48 0.74 1.02
mc-r icc 2 0.71 1.16 1.62
mc icc 2 0.77 1.31 1.81
mc icc 4 1.14 1.58 1.91
mc cvs icc 1 0.60 0.97 1.56
mc-r cvsicc 2 1.05 1.47 2.68
mc cvs icc 2 1.05 1.71 3.12
mc cvs icc 4 1.46 1.92 3.55
mc cvs d 1 0.58 0.84 1.15
mc-r cvsd 2 0.72 1.18 1.61
mc cvs d 2 0.73 1.71 2.04
mc cvs d 4 0.90 1.27 1.40
snode gcc 1
snode gcc 2 1.04 1.42 1.86
snode gcc 4 1.47 1.53 1.96
iband icc 2 1.05 1.57 1.93
iband icc 4 1.68 2.84 3.31
iband icc 8 3.10 4.77 5.00
iband icc 16 5.57 a) died
iband icc 24
iband icc 32 10.0 a) 4.2
iband gcc 4 1.66 2.84 3.31
iband gcc 8 3.09 4.79 4.80
iband gcc 10 3.76 5.38 5.74
iband gcc 12 4.43 5.86 5.73
iband gcc 14 5.05 a) a)
iband gcc 16 5.70 a) 5.52
iband gcc 24
iband gcc 32 9.83 a) 4.04
time in min:ss
Machine cc CPU d.dppc d.lzm d.villin
ccda gcc 2 93:02 20:19 1:33
ccl gcc 1 92:01 19:22 1:31
ccat gcc 1 148:00 28:18 1:46
mekong gcc 2 75:00 16:19 1:40
gorgo icc 1 91:51 20:22 2:07
gorgo icc 2 52:36 11:44 1:09
gorgo icc 4 38:37 9:57 1:06
gorgo gcc 1 96:16 20:06 2:15
gorgo gcc 2 56:24 11:57 1:14
gorgo gcc 4
mc 1 146:27 26:45 2:35
mc-r 2 98:19 17:19 1:32
mc 2 96:26 15:18 1:22
mc 4 61:40 13:15 1:18
mc-cvs 1 119:08 20:48 1:48
mc-r cvs 2 68:27 13:57 1:10
mc-cvs 2 68:20 11:58 1:00
mc-cvs 4 49:22 11:05 1:03
mc cvs d 1 121:59 23:52 2:11
mc-r cvsd 2 98:58 17:20 1:34
mc cvs d 2 97:32 11:58 1:14
mc cvs d 4 78:49 16:42 1:48
sfront gcc 1
snode gcc 2 67:29 14:08 1:20
sfront gcc 4 47:47 13:38 1:16
iband icc 2 61 12:47 1:17
iband icc 4 41:45 7:22 0:45
iband icc 8 22:42 4:55 0:30
iband icc 16 12:35 a) died
iband icc 32 7:02 a) 0:36
iband gcc 4 42:06 7:21 0:45
iband gcc 8 22:40 4:54 0:31
iband gcc 10 18:40 4:20 0:26
iband gcc 12 15:49 4:07 0:26
iband gcc 14 13:53 a) a)
iband gcc 16 12:19 a) 0:27
iband gcc 32 7:09 a) 0:37
ps/NODE hour
Machine cc CPU d.dppc d.lzm d.villin
ccda gcc 2 6.41 59 387
ccl gcc 1 6.52 62 392.5
ccat gcc 1 4.1 42.4 337
mekong gcc 2 8.0 73.5 360
gorgo icc 1 6.5 59 283
gorgo icc 2 11.4 102.3 521.8
gorgo icc 4 15.5 120 545.5
gorgo gcc 1 6.23 59.7 265.7
gorgo gcc 2 10.64 100.4 486.5
gorgo gcc 4
mc 1 4.09 44.8 248.2
mc-r 2 6.10 69.3 391.3
mc 2 6.22 78.4 439.0
mc 4 9.73 90.6 461.5
mc-cvs 1 5.04 57.7 331.5
mc-r cvs 2 8.78 86.0 514.3
mc-cvs 2 8.81 100.3 600.0
mc-cvs 4 12.2 108.3 571.4
mc cvs d 1 4.918 50.3 274.3
mc-r cvsd 2 6.06 69.2 383.0
mc cvs d 2 6.15 100.3 486.5
mc cvs d 4 7.61 71.9 333.3
snode gcc 1
snode gcc 2 8.89 84.9 450.0
snode gcc 4 12.6 88.0 473.7
iband icc 2 8.96 93.8 467.5
iband icc 4 14.4 163 800
iband icc 8 26.4 244 1200
iband icc 16 47.7 a) died
iband icc 32 85.3 a) 1000
iband gcc 4 14.3 163.3 800
iband gcc 8 26.47 244.9 1161.3
iband gcc 10 32.14 276.9 1384.6
iband gcc 12 37.93 291.5 1384.6
iband gcc 14 43.21 a) a)
iband gcc 16 48.74 a) 1333.3
iband gcc 32 83.00 a) 973
a) shake constrain block from grompp
mc-rr means round robin
mc means machine name here
icc Intel compiler as mentioned above
ccda AMD Dual Athlon MP 1.7 ghz
ccl Intel Single Pentium IV 2.8ghz HT
ccat AMD Single Athlon XP 2500
mekong AMD Double AMD Opteron(tm) Processor 242 1,6 ghz
gorgo AMD Quad AMD Opteron(tm) Processor 842 2.2 ghz
mc Intel Dual Itanium 2 1.4 ghz
snode Intel Dual Intel(R) Xeon(TM) CPU 3.20GHz
iband Intel Dual Intel(R) Xeon(TM) CPU 3.20GHz with infiniband
<mc > cat /proc/cpuinfo
processor : 0
vendor : GenuineIntel
arch : IA-64
family : Itanium 2
model : 1
revision : 5
archrev : 0
features : branchlong
cpu number : 0
cpu regs : 4
cpu MHz : 1400.000000
itc MHz : 1400.000000
BogoMIPS : 2097.15
processor : 1
vendor : GenuineIntel
arch : IA-64
family : Itanium 2
model : 1
revision : 5
archrev : 0
features : branchlong
cpu number : 0
cpu regs : 4
cpu MHz : 1400.000000
itc MHz : 1400.000000
BogoMIPS : 2092.95
More information about the gromacs.org_gmx-developers
mailing list