Hi All,
Ok, so overnight I repeated the JAC NPT tests on the two 4 x GTX780
machines I have access too. One of these has:
http://tinyurl.com/prxlwy6 Zotac GTX780 ZT-70201-10P
and the other has:
http://tinyurl.com/k3n2rqb EVGA GeForce GTX780 3GB GDDR5 384bit, Dual-Link
DVI-I, DVI-D, HDMI,DP, SLI
Ready Graphics Card (03G-P4-2781-KR)
BOTH machines are super micro motherboards in certified cases with
validated and ducted cooling. One is rack mount and the other is a desktop
- essentially the models shown here:
http://exxactcorp.com/index.php/solution/solu_list/65
I ran JAC NPT with the following input:
Typical Production MD NVT
&cntrl
ntx=5, irest=1,
ntc=2, ntf=2,
nstlim=1000000,
ntpr=1000, ntwx=5000,
ntwr=100000,
dt=0.002, cut=8.,
ntt=1, tautp=10.0,
temp0=300.0,
ntb=2, ntp=1, taup=10.0,
ioutfm=1,
/
AMBER 12 with all the latest public updates
nvcc: NVIDIA (R) Cuda compiler driver
Copyright (c) 2005-2012 NVIDIA Corporation
Built on Fri_Sep_21_17:28:58_PDT_2012
Cuda compilation tools, release 5.0, V0.2.1221
NVRM version: NVIDIA UNIX x86_64 Kernel Module 319.17 Thu Apr 25
22:45:49 PDT 2013
GCC version: gcc version 4.4.6 20120305 (Red Hat 4.4.6-4) (GCC)
Running on CentOS / RHEL 6
I ran 10 sequential runs on each of the 4 GPUs in each machine
simultaneously giving me a total of 80 output files all of which were
identical and ended after 1 million steps with the following output:
NSTEP = 1000000 TIME(PS) = 2006.000 TEMP(K) = 300.01 PRESS =
-47.5
Etot = -58245.9096 EKtot = 14421.9385 EPtot =
-72667.8481
BOND = 486.0307 ANGLE = 1238.6417 DIHED =
972.1042
1-4 NB = 558.3709 1-4 EEL = 6793.5638 VDWAALS =
8465.9200
EELEC = -91182.4793 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 6392.4186 VIRIAL = 6633.3942 VOLUME =
234849.5754
Density =
1.0218
So right now the GTX780s look ok to me but it is very possible that they
don't work well in traditional consumer cases.
I am going to repeat the tests with Cellulose NPT.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Associate Research Professor |
| San Diego Supercomputer Center |
| Adjunct Associate Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
---------------------------------------------------------
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Received on Fri Jul 12 2013 - 09:00:02 PDT
