Here is something unexpected with time counter. I guess there is a rounding
error. System information is provided below.
Calculated by pmemd.cuda on GTX 580 with stable temperature 74 C upon
running.
NSTEP =167945000 TIME(PS) = 335990*.000* TEMP(K) = 301.78 PRESS
= 0.0
Etot = -43870.1125 EKtot = 10373.3535 EPtot =
-54243.4660
BOND = 115.6680 ANGLE = 323.6944 DIHED =
390.0954
1-4 NB = 115.1031 1-4 EEL = 941.7038 VDWAALS =
7478.2460
EELEC = -63607.9767 EHBOND = 0.0000 RESTRAINT =
0.0000
------------------------------------------------------------------------------
wrapping first mol.: 202.98562552576283 -143.53251062694440
49.721126343645942
NSTEP =167945500 TIME(PS) = 335990*.999* TEMP(K) = 298.40 PRESS
= 0.0
Etot = -43868.9224 EKtot = 10257.1758 EPtot =
-54126.0981
BOND = 106.1077 ANGLE = 315.2293 DIHED =
395.9334
1-4 NB = 132.9285 1-4 EEL = 939.2730 VDWAALS =
7504.5162
EELEC = -63520.0861 EHBOND = 0.0000 RESTRAINT =
0.0000
------------------------------------------------------------------------------
check COM velocity, temp: 0.000039 0.00(Removed)
wrapping first mol.: 202.98562552576283 -143.53251062694440
49.721126343645942
NSTEP =167946000 TIME(PS) = 335991*.999* TEMP(K) = 296.82 PRESS
= 0.0
Etot = -43865.2240 EKtot = 10203.1387 EPtot =
-54068.3627
BOND = 107.7294 ANGLE = 329.0983 DIHED =
377.3811
1-4 NB = 122.6458 1-4 EEL = 950.4681 VDWAALS =
7709.3740
EELEC = -63665.0594 EHBOND = 0.0000 RESTRAINT =
0.0000
------------------------------------------------------------------------------
wrapping first mol.: 202.98562552576283 -143.53251062694440
49.721126343645942
NSTEP =167946500 TIME(PS) = 335992*.999* TEMP(K) = 300.10 PRESS
= 0.0
Etot = -43866.7111 EKtot = 10315.6191 EPtot =
-54182.3302
BOND = 121.0231 ANGLE = 317.1874 DIHED =
399.7288
1-4 NB = 130.4573 1-4 EEL = 940.9642 VDWAALS =
7383.4841
EELEC = -63475.1751 EHBOND = 0.0000 RESTRAINT =
0.0000
------------------------------------------------------------------------------
*uname -a*
2.6.35.14-106.fc14.x86_64 #1 SMP Wed Nov 23 13:07:52 UTC 2011 x86_64 x86_64
x86_64 GNU/Linux
*gcc -v*
Using built-in specs.
COLLECT_GCC=/usr/bin/gcc
COLLECT_LTO_WRAPPER=/usr/libexec/gcc/x86_64-redhat-linux/4.5.1/lto-wrapper
Target: x86_64-redhat-linux
Configured with: ../configure --prefix=/usr --mandir=/usr/share/man
--infodir=/usr/share/info
--with-bugurl=
http://bugzilla.redhat.com/bugzilla--enable-bootstrap
--enable-shared --enable-threads=posix
--enable-checking=release --with-system-zlib --enable-__cxa_atexit
--disable-libunwind-exceptions --enable-gnu-unique-object
--enable-linker-build-id
--enable-languages=c,c++,objc,obj-c++,java,fortran,ada,lto --enable-plugin
--enable-java-awt=gtk --disable-dssi
--with-java-home=/usr/lib/jvm/java-1.5.0-gcj-1.5.0.0/jre
--enable-libgcj-multifile --enable-java-maintainer-mode
--with-ecj-jar=/usr/share/java/eclipse-ecj.jar --disable-libjava-multilib
--with-ppl --with-cloog --with-tune=generic --with-arch_32=i686
--build=x86_64-redhat-linux
Thread model: posix
gcc version 4.5.1 20100924 (Red Hat 4.5.1-4) (GCC)
*./nvcc --version*
nvcc: NVIDIA (R) Cuda compiler driver
Copyright (c) 2005-2010 NVIDIA Corporation
Built on Wed_Nov__3_16:16:57_PDT_2010
Cuda compilation tools, release 3.2, V0.2.1221
--
Sincerely,
Dmitry Mukha
Institute of Bioorganic Chemistry, NAS, Minsk, Belarus
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Received on Tue Jan 03 2012 - 08:00:04 PST
