Dear all,
After building LAMMPS with GPU,
I have used the following command and tested “accelerate” example with success:
mpirun -np 8 lmp_mpi -sf gpu < in.lj
Now, I am testing my own files using the above line but I am getting this error:
“Cuda driver error 700 in call at file ‘geryon/nvd_timer.h’ in line 76.”
I should say that Cuda version I am using is :
Cuda compilation tools, release 6.5, V6.5.12
And other information about driver is here:
Dear all,
After building LAMMPS with GPU,I have used the following command and tested “accelerate” example with success:
mpirun -np 8 lmp_mpi -sf gpu < in.lj
Now, I am testing my own files using the above line but I am getting this error:
“Cuda driver error 700 in call at file ‘geryon/nvd_timer.h’ in line 76.”I should say that Cuda version I am using is :
Cuda compilation tools, release 6.5, V6.5.12
And other information about driver is here:±----------------------------------------------------------------------------+
NVIDIA-SMI 375.26 Driver Version: 375.26 |
-------------------------------±---------------------±---------------------+
GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC |
Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
===============================+======================+======================|
0 Quadro K5200 Off | 0000:13:00.0 Off | Off |
0% 41C P0 25W / 150W | 0MiB / 8124MiB | 0% Default |
±------------------------------±---------------------±---------------------+Can anyone help me with this problem?
not without more information:
axel.
p.s.: cuda 6.5 is very old.
Dear Axel,
My Lammps version is " stable-v.16Mar18"
and I am using “sm-35” architecture. Here is my input file: (Please note that I am using a restart file which is a previous output from a machine without GPU, is it the problem? )
units real
dimension 3
boundary p p p
atom_style full
bond_style harmonic
angle_style charmm
dihedral_style charmm
improper_style harmonic
#newton off
pair_style lj/charmm/coul/long 10 12
pair_modify mix arithmetic
kspace_style pppm 1e-6
neighbor 2.0 bin
neigh_modify delay 5
read_restart restart.7800000.nptDoubleLayer
special_bonds charmm
timestep 1
please run the in.rhodo input in the bench folder. it has the same set of styles. does it work.
it is impossible to debug input decks, that i have no access to.
axel.
Yes, it is running without any error …
$ mpirun -np 8 lmp_mpi -sf gpu < in.rhodo
LAMMPS (16 Mar 2018)
Reading data file …
orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615)
2 by 2 by 2 MPI processor grid
reading atoms …
32000 atoms
reading velocities …
32000 velocities
scanning bonds …
4 = max bonds/atom
scanning angles …
8 = max angles/atom
scanning dihedrals …
18 = max dihedrals/atom
scanning impropers …
2 = max impropers/atom
reading bonds …
27723 bonds
reading angles …
40467 angles
reading dihedrals …
56829 dihedrals
reading impropers …
1034 impropers
Finding 1-2 1-3 1-4 neighbors …
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
4 = max # of 1-2 neighbors
12 = max # of 1-3 neighbors
24 = max # of 1-4 neighbors
26 = max # of special neighbors
Replicating atoms …
orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615)
2 by 2 by 2 MPI processor grid
32000 atoms
27723 bonds
40467 angles
56829 dihedrals
1034 impropers
Finding 1-2 1-3 1-4 neighbors …
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
4 = max # of 1-2 neighbors
12 = max # of 1-3 neighbors
24 = max # of 1-4 neighbors
26 = max # of special neighbors
Time spent = 0.0875554 secs
Finding SHAKE clusters …
1617 = # of size 2 clusters
3633 = # of size 3 clusters
747 = # of size 4 clusters
4233 = # of frozen angles
PPPM initialization …
using 12-bit tables for long-range coulomb (…/kspace.cpp:321)
G vector (1/distance) = 0.248835
grid = 25 32 32
stencil order = 5
estimated absolute RMS force accuracy = 0.0355478
estimated relative force accuracy = 0.000107051
using double precision FFTs
3d grid and FFT values/proc = 7938 3328
Yes, it is running without any error …
then it is possible, that something in the restart file is messing things up.
i would recommend, to convert the restart to a data file and replace read_restart with read_data.
axel.
Dear Axel,
Thanks a lot for your help.Sure, I will do that.
Neda
Dear Axel,
Would you please help me with a reliable “restart2data.cpp” file to convert a restart- to a data-file? This tool does not exist in my previous Lammps-1 Sep2017 by which I did my previous simulations.
Thanks in advance.
Neda
Dear Axel,
Would you please help me with a reliable “restart2data.cpp” file to convert a restart- to a data-file? This tool does not exist in my previous Lammps-1 Sep2017 by which I did my previous simulations.
restart files are in general not expected to be portable between LAMMPS versions (unlike data files). thus when converting them, you must use the tool matching the LAMMPS version in use when the restart file was generated. restart2data.x has long ago been abandoned and the functionality subsumed into the LAMMPS executable itself. https://lammps.sandia.gov/doc/Section_start.html#start-6 look for ‘-restart’.
axel.