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[lammps-users] Problem with intel lrt yes and minimize
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[lammps-users] Problem with intel lrt yes and minimize


From: Michael King <michael.king@...5650...>
Date: Tue, 15 May 2018 13:35:59 +0200

Dear LAMMPS developers,

my colleague and i ran in the problem that as soon we are using intel package with the option "lrt yes" that the minimization (min_style cg) does not work properly.

I can reproduce the behavior with a modified version of the example script "in.phosphate" (see below for the script, commands, lammps-version).

As soon as we are not using "lrt yes" the minimization takes place correctly.
"-sf intel -pk intel 0 omp 1 mode double lrt yes" <= no minimizations steps
"-sf intel -pk intel 0 omp 1 mode double" <= OK
"" <= OK

I looked through the Documentation but couldn't find any restrictions for the combination of "-sf intel -pk intel 0 omp 1 lrt yes" and "minimize". So it might be an error or something one should warn about, if you could confirm that there is no user-error on my side and you can reproduce the behavior i can write an issue on github.

Sincerely,
Michael King

Note:
There is a small different between icc-2017 and icc-2018 in "mode mixed".

# Testsystem
# ${LAMMPSFOLDER}/examples/accelerate/data.phosphate
# ${LAMMPSFOLDER}/examples/accelerate/in.phosphate (modified, see below)

variable    x index 1
variable    y index 1
variable    z index 1
variable    t index 100

units metal
atom_style      charge

read_data     data.phosphate

replicate    $x $y $z

pair_style      lj/cut/coul/long 15.0

pair_coeff 1 1  0.0 0.29
pair_coeff 1 2  0.0 0.29
pair_coeff 1 3  0.000668 2.5738064
pair_coeff 2 2  0.0 0.29
pair_coeff 2 3  0.004251 1.91988674
pair_coeff 3 3  0.012185 2.91706967

kspace_style    pppm 1e-5

neighbor    2.0 bin
fill in a
thermo          100
timestep        0.001

min_style cg
min_modify line quadratic
minimize 1e-6 1e-6 100 100

# LAMMPS
LAMMPS (16 Mar 2018) & LAMMPS (11 May 2018)

make yes-molecule yes-kspace yes-user-intel
make -j4 intel_cpu

# Machine

Intel(R) Xeon(R) CPU E5-2630 v3 @ 2.40GHz
Red Hat Enterprise Linux Server release 7.4 (Maipo)

compiler/intel/18.0 mpi/impi/2018-intel-18.0 numlib/mkl/2018
compiler/intel/17.0 mpi/impi/2017-intel-17.0 numlib/mkl/2017

# Commands

module purge
module load compiler/intel/18.0 mpi/impi/2018-intel-18.0 numlib/mkl/2018
mpirun -np 4 ./lmp_intel_cpu_icc18 -in in.phosphate.em -sf intel -pk intel 0 omp 1 mode double lrt yes -log log.icc18.intel-0_omp-1_lrt.lammps mpirun -np 4 ./lmp_intel_cpu_icc18 -in in.phosphate.em -sf intel -pk intel 0 omp 1 mode double -log log.icc18.intel-0_omp-1.lammps mpirun -np 4 ./lmp_intel_cpu_icc18 -in in.phosphate.em -log log.icc18.blank.lammps

module purge
module load compiler/intel/17.0 mpi/impi/2017-intel-17.0 numlib/mkl/2017
mpirun -np 4 ./lmp_intel_cpu_icc17 -in in.phosphate.em -sf intel -pk intel 0 omp 1 mode double lrt yes -log log.icc17.intel-0_omp-1_lrt.lammps mpirun -np 4 ./lmp_intel_cpu_icc17 -in in.phosphate.em -sf intel -pk intel 0 omp 1 mode double  -log log.icc17.intel-0_omp-1.lammps mpirun -np 4 ./lmp_intel_cpu_icc17 -in in.phosphate.em -log log.icc17.blank.lammps

###########
mode double
                                    Step    Temp E_pair            E_mol   TotEng        Press log.icc17.blank.lammps              65    400.33777 -89191.996            0   -88625.41     9117.2814 log.icc17.intel-0_omp-1.lammps      63    400.33777 -89194.507            0   -88627.921    8275.6099 log.icc17.intel-0_omp-1_lrt.lammps   1    400.33777 -88220.057            0   -87653.472    -449.74743

log.icc18.blank.lammps              65    400.33777 -89191.996            0   -88625.41     9117.2814 log.icc18.intel-0_omp-1.lammps      63    400.33777 -89194.507            0   -88627.921    8275.6099 log.icc18.intel-0_omp-1_lrt.lammps   1    400.33777 -88220.057            0   -87653.472    -449.74743

###########
mode mixed
                                    Step    Temp E_pair            E_mol   TotEng        Press log.icc17.blank.lammp               65    400.33777 -89191.996            0   -88625.41     9117.2814 log.icc17.intel-0_omp-1.lammps      64    400.33777 -89191.345            0   -88624.759    9260.8279 log.icc17.intel-0_omp-1_lrt.lammps   1    400.33777 -88220.043            0   -87653.457   -449.63405

log.icc18.blank.lammps              65    400.33777 -89191.996            0   -88625.41     9117.2814 log.icc18.intel-0_omp-1.lammps      63    400.33777 -89185.684            0   -88619.099    9446.8549 log.icc18.intel-0_omp-1_lrt.lammps   1    400.33777 -88220.043            0   -87653.457    -449.6354

--
Ph.D Candidate
Computational Chemistry
University of Konstanz, Germany