Dear all, I've tried to run a simulation with spc water molecules by using user-cuda package. In attachment you find the input files.
I've used the following cuda features:
accelerator cuda gpu/node 1
atom_style full/cuda
pair_style lj/cut/coul/long/cuda 8.0
run_style verlet/cuda
kspace_style pppm/cuda 1.0e-4
fix 1 all nvt/cuda temp 275.0 275.0 100.0
fix 2 all shake/cuda 0.0001 10 100 b 1 a 1
Looking at log file I see
WARNING: # CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.
So there is something wrong in my setting? Or this is a feature that have to be implemented?
Looking the log file at the first interaction i find on cuda version:
SHAKE stats (type/ave/delta) on step 0
1 1 4.07229e-06
1 109.47 0.000450048
Memory usage per processor = 4.29502 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec)
spc.tar.gz (85.1 KB)