Hi all,
Recently, I want to install USER-INTEL package to accelerate my simulation. More specifically, I want to accelerate the calculation of AIREBO potential. I followed the instructions on the website of LAMMPS and successfully installed USER-INTEL package. But When I use it to do some tests, I met the following error:
ERROR: Cannot yet use hybrid styles with Intel package. (…/fix_intel.cpp:538).
In my input file, I use Intel package as follows:
package intel 0 omp 2 mode double
pair_style hybrid/overlay rebo/intel tersoff lj/cut 10.0
When I read the code of fix_intel.cpp, I found the error comes from
if (neighbor->requests[i]->skip)
error->all(FLERR, “Cannot yet use hybrid styles with Intel package.”);
So I guess this error is related to the neighbor list, on the website (http://lammps.sandia.gov/doc/accelerate_intel.html ), there is a sentence state that “When offloading to a coprocessor, hybrid styles that require skip lists for neighbor builds cannot be offloaded”. But I add -qno-offload flag when I compile LAMMPS with USER-INTEL package, So I think I don’t fully understand what’s going on with the neighbor list.
The flag used in my Makefile is as follows:
Hi all,
Recently, I want to install USER-INTEL package to accelerate my
simulation. More specifically, I want to accelerate the calculation of
AIREBO potential. I followed the instructions on the website of LAMMPS and
successfully installed USER-INTEL package. But When I use it to do some
tests, I met the following error:
ERROR: Cannot yet use hybrid styles with Intel package.
(../fix_intel.cpp:538).
In my input file, I use Intel package as follows:
package intel 0 omp 2 mode double
pair_style hybrid/overlay rebo/intel tersoff lj/cut 10.0
When I read the code of fix_intel.cpp, I found the error comes from
if (neighbor->requests[i]->skip)
error->all(FLERR, "Cannot yet use hybrid styles with Intel
package.");
So I guess this error is related to the neighbor list, on the website ( http://lammps.sandia.gov/doc/accelerate_intel.html ), there is a sentence
state that "When offloading to a coprocessor, hybrid styles that require
skip lists for neighbor builds cannot be offloaded". But I add -qno-offload
flag when I compile LAMMPS with USER-INTEL package, So I think I don't
fully understand what's going on with the neighbor list.
The flag used in my Makefile is as follows:
CC = mpiicpc
OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict
-tbb \
-DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
SHFLAGS = -fPIC
DEPFLAGS = -M
Does anybody know what's the reason? Is it possible to use intel package
when hybrid rebo and tersoff potential?
in my book, the error message is pretty clear and unambiguous. if you
disagree, feel free to comment out that if statement and see what happens.
but this is at your own risk. don't come back to us and complain, if LAMMPS
with this hack in place crashes your machine or eats your hard drive.
Well, the error is self-explanatory. It is not currently possibly to use hybrid
potentials with the USER-INTEL package. I’m CCing Stan
and Mike Brown to see if they think it is relatively easy to enable,
or if there is some fundamental difficulty.
