Hello,
according to the web page, NVidia GPUs with Hardware Version 1.3
should only support SPDP (and DPDP) but not the new SPFP mode.
However, if a SPFP binary is run on a M1060 card which is supposed
to be HW-1.3, pmemd.cuda does not abort. (At least not for
Cellulose NPT).
What does that mean?
(1) SPFP is supported on HW-1.3, or
(2) there is a bug in pmemd.cuda not aborting if SPFP is detected
on HW-1.3, or
(3) pmemd.cuda automatically switches (at runtime) to correct a non-SPFP
branch for HW-1.3 despite being compiled with default options
and mentioning SPFP
(4) SPFP is only used in parts which are not relevant for Cellulose
NPT, thus, everything is o.k. for this specific case
Best regards,
Thomas Zeiser
CUDA Version 4.2
NVidia driver 304.37
|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
| Version 12.1
|
| 08/17/2012
|
| Implementation by:
| Ross C. Walker (SDSC)
| Scott Le Grand (nVIDIA)
| Duncan Poole (nVIDIA)
|
| CAUTION: The CUDA code is currently experimental.
| You use it at your own risk. Be sure to
| check ALL results carefully.
|
| Precision model in use:
| [SPFP] - Mixed Single/Double/Fixed Point Precision.
| (Default)
|
|--------------------------------------------------------
|------------------- GPU DEVICE INFO --------------------
|
| Task ID: 0
| CUDA Capable Devices Detected: 2
| CUDA Device ID in use: 0
| CUDA Device Name: Tesla M1060
| CUDA Device Global Mem Size: 4095 MB
| CUDA Device Num Multiprocessors: 30
| CUDA Device Core Freq: 1.30 GHz
|
|
| Task ID: 1
| CUDA Capable Devices Detected: 2
| CUDA Device ID in use: 1
| CUDA Device Name: Tesla M1060
| CUDA Device Global Mem Size: 4095 MB
| CUDA Device Num Multiprocessors: 30
| CUDA Device Core Freq: 1.30 GHz
|
|--------------------------------------------------------
| Conditional Compilation Defines Used:
| DIRFRC_COMTRANS
| DIRFRC_EFS
| DIRFRC_NOVEC
| MPI
| PUBFFT
| FFTLOADBAL_2PROC
| BINTRAJ
| CUDA
R M S F L U C T U A T I O N S
NSTEP = 10000 TIME(PS) = 40.020 TEMP(K) = 0.25 PRESS = 104.6
Etot = 282.4040 EKtot = 214.3579 EPtot = 306.6651
BOND = 158.1113 ANGLE = 237.1794 DIHED = 48.9579
1-4 NB = 77.2543 1-4 EEL = 250.3000 VDWAALS = 554.1616
EELEC = 674.2597 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 182.2539 VIRIAL = 9041.9646 VOLUME = 5987.0051
Density = 0.0016
------------------------------------------------------------------------------
--
Erlangen Regional Computing Center (RRZE)
University of Erlangen-Nuremberg, GERMANY
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Received on Wed Sep 05 2012 - 04:00:04 PDT
