CUDA + OpenMP

Dear All,

I’m running impi 4.1.3.048, on a Intel® Xeon® E5-2670 2x 8 cores with two K20 nodes, and use the USER_CUDA pakage.
I submit 2 MPI per node jobs and use the two cards successfully but it uses only one OpenMP thread per MPI process.
I set up export OMP_NUM_TREADS=8 but it does not help.
I used -openmp like the CPU version to build it.

Is there a way to use several OPM threads per MPI process with USER_CUDA pakage?

Éric.

Dear All,

I'm running impi 4.1.3.048, on a Intel(R) Xeon(R) E5-2670 2x 8 cores with
two K20 nodes, and use the USER_CUDA pakage.
I submit 2 MPI per node jobs and use the two cards successfully but it
uses only one OpenMP thread per MPI process.
I set up export OMP_NUM_TREADS=8 but it does not help.
I used -openmp like the CPU version to build it.

Is there a way to use several OPM threads per MPI process with USER_CUDA
pakage?

Hello Axel and everyone,

I want see the dipole orientation in VMD, and I searched the mail-list and found it can be carried out via changing environment variable .

I perform the command of set env(LAMMPSDIPOLE2ATOMS) 1 in the VMD Tkconsole, and then load the XX.lammpstrj file in to VMD windows. However, I found it does not work. The dipole orientation does not appear. I do not know anything wrong in my understanding.

Anyone helps me, please. Thanks in advance.

My system is Windows 7 and 1.9.2 version of VMD.

your email has nothing to do with this specific discussion and this
mailing list.
please post this as a new question (with a suitable subject) to the
VMD mailing list (where it belongs).

Hello Axel and everyone,

I want see the dipole orientation in VMD, and I searched the mail-list and found it can be carried out via changing environment variable .

I perform the command of set env(LAMMPSDIPOLE2ATOMS) 1 in the VMD Tkconsole, and then load the XX.lammpstrj file in to VMD windows. However, I found it does not work. The dipole orientation does not appear. I do not know anything wrong in my understanding.

Anyone helps me, please. Thanks in advance.

My system is Windows 7 and 1.9.2 version of VMD.

The dump file is like the following:

ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
450
ITEM: BOX BOUNDS pp pp pp
-15 15
-15 15
-0.5 0.5
ITEM: ATOMS id type x y mux muy
344 1 -14.5372 -14.2402 -0.782706 0.622392
426 1 -13.6532 -13.5723 -0.116375 0.993206

That doc page explains that the USER-CUDA package does not
allow using more than 1 MPI task per GPU. The GPU package
can use multiple MPI tasks per GPU.

Steve

Hello Axel and everyone,

I want see the dipole orientation in VMD, and I searched the mail-list and
found it can be carried out via changing environment variable .
I perform the command of set env(LAMMPSDIPOLE2ATOMS) 1 in the VMD Tkconsole,
and then load the XX.lammpstrj file in to VMD windows. However, I found it
does not work. The dipole orientation does not appear. I do not know
anything wrong in my understanding.

just made a test with the dipole input in LAMMPS and works just fine
(see the attached VMD image).
so you must be doing something wrong (a typo or some other error).
please compare the number of atoms that VMD displays with the number
of dipoles in the dump file. it should be twice as many.

axel.

p.s.: this is entirely a VMD question. in the future, please post
those to the VMD-l mailing list. this is not a LAMMPS issues at all.