Hello,
Despite I have seen several post on the use of different models of Nvidia
graphics cards with Amber, I would like to ask a couple additional
questions. A few months ago I bought four Asus GTX780TI-DC2OC-3GD5 cards to
mount an MD workstation. I know that these cards are not recommended now,
but at that time (around May) the GTX780TI was among the list of supported
cards, and although I tried to RMA them back to Asus I was told that since
they were not broken, they could not be replaced. Therefore, I had to go on,
mount them on the machine and run the Amber GPU validation test to see if
they were OK or not. So, with Amber 14 and Cuda 6.5 I got good and
consistent results for three of the cards but one of them gave erratic
results as can be seen in the following extract from the output
0.0: Etot = -58224.7039 EKtot = 14401.6602 EPtot =
-72626.3640
0.1: Etot = -58224.7039 EKtot = 14401.6602 EPtot =
-72626.3640
0.2: Etot = -58224.7039 EKtot = 14401.6602 EPtot =
-72626.3640
:
1.0: Etot = -58224.7039 EKtot = 14401.6602 EPtot =
-72626.3640
1.1: Etot = -58224.7039 EKtot = 14401.6602 EPtot =
-72626.3640
1.2: Etot = -58224.7039 EKtot = 14401.6602 EPtot =
-72626.3640
:
2.0: Etot = -58221.9441 EKtot = 14408.0352 EPtot =
-72629.9793
2.1: Etot = -58222.5727 EKtot = 14293.9326 EPtot =
-72516.5054
2.2: Etot = -58232.7907 EKtot = 14435.4941 EPtot =
-72668.2848
:
3.0: Etot = -58224.7039 EKtot = 14401.6602 EPtot =
-72626.3640
3.1: Etot = -58224.7039 EKtot = 14401.6602 EPtot =
-72626.3640
3.2: Etot = -58224.7039 EKtot = 14401.6602 EPtot =
-72626.3640
:
:
then, running the Amber GPU benchmark I got the following output which I
think is not bad (here the faulty card was still installed on the machine):
JAC_PRODUCTION_NVE - 23,558 atoms PME 4fs
-----------------------------------------
CPU code 6 cores: | ns/day = 19.43 seconds/ns =
4445.64
[0] 1 x GPU: | ns/day = 297.41 seconds/ns = 290.51
[1] 1 x GPU: | ns/day = 295.19 seconds/ns = 292.70
[2] 1 x GPU: | ns/day = 295.65 seconds/ns = 292.24
[3] 1 x GPU: | ns/day = 299.56 seconds/ns = 288.43
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 297.31 seconds/ns = 290.60
[1] 1 x GPU: | ns/day = 295.30 seconds/ns = 292.59
[2] 1 x GPU: | ns/day = 295.35 seconds/ns = 292.54
[3] 1 x GPU: | ns/day = 297.98 seconds/ns = 289.95
2 x GPU:
3 x GPU:
4 x GPU:
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: [2,3] 2 x GPU:
JAC_PRODUCTION_NPT - 23,558 atoms PME 4fs
-----------------------------------------
CPU code 6 cores: | ns/day = 19.71 seconds/ns =
4382.52
[0] 1 x GPU: | ns/day = 287.96 seconds/ns = 300.04
2 x GPU:
3 x GPU:
4 x GPU:
JAC_PRODUCTION_NVE - 23,558 atoms PME 2fs
-----------------------------------------
CPU code 6 cores: | ns/day = 10.26 seconds/ns =
8423.74
[0] 1 x GPU: | ns/day = 155.55 seconds/ns = 555.45
2 x GPU:
3 x GPU:
4 x GPU:
JAC_PRODUCTION_NPT - 23,558 atoms PME 2fs
-----------------------------------------
CPU code 6 cores: | ns/day = 10.12 seconds/ns =
8537.35
[0] 1 x GPU: | ns/day = 147.06 seconds/ns = 587.50
2 x GPU:
3 x GPU:
4 x GPU:
FACTOR_IX_PRODUCTION_NVE - 90,906 atoms PME
-------------------------------------------
CPU code 6 cores: | ns/day = 2.62 seconds/ns =
32938.45
[0] 1 x GPU: | ns/day = 44.50 seconds/ns = 1941.77
2 x GPU:
3 x GPU:
4 x GPU:
FACTOR_IX_PRODUCTION_NPT - 90,906 atoms PME
-------------------------------------------
CPU code 6 cores: | ns/day = 2.56 seconds/ns =
33698.26
[0] 1 x GPU: | ns/day = 42.71 seconds/ns = 2023.15
2 x GPU:
3 x GPU:
4 x GPU:
CELLULOSE_PRODUCTION_NVE - 408,609 atoms PME
--------------------------------------------
CPU code 6 cores: | ns/day = 0.52 seconds/ns =
166247.69
[0] 1 x GPU: | ns/day = 10.47 seconds/ns = 8255.69
2 x GPU:
3 x GPU:
4 x GPU:
CELLULOSE_PRODUCTION_NPT - 408,609 atoms PME
--------------------------------------------
CPU code 6 cores: | ns/day = 0.48 seconds/ns =
180968.43
[0] 1 x GPU: | ns/day = 10.12 seconds/ns = 8533.78
2 x GPU:
3 x GPU:
4 x GPU:
TRPCAGE_PRODUCTION - 304 atoms GB
---------------------------------
CPU code 6 cores: | ns/day = 151.82 seconds/ns = 569.09
[0] 1 x GPU: | ns/day = 860.80 seconds/ns = 100.37
MYOGLOBIN_PRODUCTION - 2,492 atoms GB
-------------------------------------
CPU code 6 cores: | ns/day = 3.60 seconds/ns =
23981.72
[0] 1 x GPU: | ns/day = 238.24 seconds/ns = 362.66
2 x GPU:
3 x GPU:
4 x GPU:
NUCLEOSOME_PRODUCTION - 25,095 atoms GB
---------------------------------------
CPU code 6 cores: | ns/day = 0.04 seconds/ns =
2443943.60
[0] 1 x GPU: | ns/day = 4.43 seconds/ns = 19498.84
2 x GPU:
3 x GPU:
4 x GPU:
Since then, I have rerun the validation tests and the GPU benchmarks several
times on the 3 cards that seemed to be alright and the results have been
consistent and they did not show any obvious problem, so my first question
is: can I be confident that these 3 cards are OK and that the results
obtained with them can be trusted? or are there any further test/benchmarks
that should be run to be 100% sure.
After going back and forth for a while, finally I've been able to return the
faulty card back to the dealer for an exchange, and now I am faced with
deciding what other card should I get. I do not want to get another GTX780TI
since looking at other post I guess I've been lucky that only one of the
four was bad. Therefore I am considering a GTX 980 since the comments about
these on the list seem to be good. Is this the right choice or should I get
one of the fully supported (and older) GTX780 to be sure that there won't be
any more issues? Could there be any problem mixing different types of cards,
other than maybe not being able to run 4xGPU parallel calculations? Thanks
for any comments.
Jordi
----------------------------------------------------------------------------
----------
Jordi Bujons, PhD
Dept. of Biological Chemistry and Molecular Modeling (QBMM)
Institute of Advanced Chemistry of Catalonia (IQAC)
National Research Council of Spain (CSIC)
Address: Jordi Girona 18-26, 08034 Barcelona, Spain
Phone: +34 934006100 ext. 1291
FAX: +34 932045904
<mailto:jordi.bujons.iqac.csic.es>
jordi.bujons.iqac.csic.es
<mailto:
jbujons1.gmail.com>
jbujons1.gmail.com
<
http://www.iqac.csic.es/>
http://www.iqac.csic.es
----------------------------------------------------------------------------
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Received on Wed Nov 26 2014 - 10:00:03 PST
