Dear Amber community
I am interested to run a MD simulation in a NPT ensemble using a NVIDIA
GPU C2050. The solvent is a mixture composed of methanol and chloroform
and the periodic system contains only 7858 atoms. The simulation runs
well in both NVT and NVE ensembles.When the NPT is used, the simulation
stops in the begging with message given below. Furthermore, the same
problem occurs with a pure solvent such as chloroform. In contrast ,
when the mixture of solvent is composed of water and an organic
solvent (the system has approximately the same size in number of
atoms) the NPT simulation runs without any problems as happened with
much larger size simulations carried in TIP3P water model. The problem
seems to me related with the type of explicit solvent used. The system
is quite small and I donīt believe that the problem is related with
amount of GPU memory required by a NPT simulation.
Searching on the internet I found the same message type for other GPU
cards, but not for Tesla C2050.
Any help would be appreciated about this issue.
Thank you very much in advance
Vitor Felix
#######################################################
Error: unspecified launch failure launching kernel kNLSkinTest
cudaFree GpuBuffer::Deallocate failed unspecified launch failure
Begin of the NPT simulation
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.7967E-11 at 2.716640
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.27
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.78
####################################################################################
--
*************************************
Vitor Felix
Department of Chemistry
University of Aveiro
3810-193 Aveiro, Portugal
Tel: 351 234 370 200 ext: 22102
http://molecular-modeling.dq.ua.pt
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Received on Mon Feb 28 2011 - 02:00:27 PST
