symmetry detection? We did put nosym=.true. but the code seems to
have set invsym=.true. anyway.
I see what you mean,
with the exact same input version 6.3 set the variable invsym, from
symm_base to false, while the current version sets it to true.
This breaks start_therm because the only possible initial velocities
that respect the constraint in this case are all zero.
The bug is that version 6.3 sets invsym AFTER enforcing nosym=.true.,
while git version sets invsym BEFORE enforcing nosym=.true., the
subroutine find_sym is identical
The change seems to have occurred in commit 23fb73f9b7 inside
PW/src/setup.f90 I'll let Paolo Giannozzi have a look before going
deeper, as I do not immediately understand what has changed, I think it
has something to do with nrot_ vs. nrot, as the former is 1 but the
latter is 48 before the call to find_sym in setup.f90 line 513, but
find_sym internally uses nrot.
cheers
Perhaps it is intended that users should
move atoms off of their symmetry positions before running MD
simulations? Thanks for your advice about this. Natalie
N. A. W. Holzwarth email:
nata...@wfu.edu <mailto:nata...@wfu.edu>
Department of Physics web:
http://www.wfu.edu/~natalie
Wake Forest University phone:
1-336-758-5510
Winston-Salem, NC 27109 USA office: Rm. 300 Olin
Physical Lab
On Wed, Apr 10, 2019 at 6:29 PM Holzwarth, Natalie <nata...@wfu.edu
<mailto:nata...@wfu.edu>> wrote:
Dear Quantum Espresso developers,
Hopefully this might be something that is easy to track down
but I cannot figure it out. We noticed that we cannot set the
initial temperature in our md simulations in QE 6.4.1 (or 6.4) in
the same way that works fine in QE 6.3. For example, in a simple
test , the comparison between the results for " grep temperature
*out" is:
QE 6.3 QE 6.4.1
temperature = 1800.00000000 K temperature =
0.00000000 K
temperature = 1798.79298998 K temperature =
0.00000000 K
temperature = 1795.18924725 K temperature =
0.00000001 K
temperature = 1789.20477087 K temperature =
0.00000002 K
temperature = 1780.85173941 K temperature =
0.00000048 K
temperature = 1770.15802096 K temperature =
0.00000014 K
temperature = 1757.15885289 K temperature =
0.00000032 K
temperature = 1741.89911601 K temperature =
0.00000575 K
temperature = 1724.42918183 K temperature =
0.00001204 K
temperature = 1704.80836203 K temperature =
0.00001108 K
temperature = 1683.10589232 K temperature =
0.00000872 K
The sample input file is pasted below. The only difference between
the runs is the version of QE.
Thanks in advance for your suggestions. Sincerely, Natalie
-------------------sample input file for md
run-----------------------------
#!/bin/tcsh
#
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --cpus-per-task=1
#SBATCH --account="natalieGrp"
#SBATCH --output="JOB-%j.o"
#SBATCH --error="JOB-%j.e"
#SBATCH --mail-user=nata...@wfu.edu <mailto:nata...@wfu.edu>
#SBATCH --mail-type=BEGIN,END,FAIL
#SBATCH --job-name="NaCl"
#SBATCH --time=0-10:00:00
#SBATCH --mem=24gb
#SBATCH --partition=small
umask 002
# Note: SLURM has no batch input for cputime, excluding.
#
source /etc/profile.d/modules.csh
module purge
module load rhel7/openmpi/3.1.1-intel-2018
#
echo 'hostname' `/bin/hostname`
echo 'job directory' `pwd`
#
setenv TMPDIR /scratch/$SLURM_JOBID
echo 'Reset TMPDIR for this job to ' $TMPDIR
set PW=/home/natalie/EL7/publiccode/QE/qe-6.4.1/bin/pw.x
#NOTE:SLURM defaults to running jobs in the directory where submitted;
#NOTE:Consider --workdir directive instead; and check functionality!
cd ${SLURM_SUBMIT_DIR}
cat > NaCl.in << EOF
&CONTROL
calculation = "md",
pseudo_dir =
'/deac/natalieGrp/wfurc9/natalie/EL6/rc9/PAWatoms/poscorenhat/',
verbosity = "high",
outdir = "$TMPDIR/",
prefix = "conv",
restart_mode = 'from_scratch',
nstep = 30,
dt = 20,
forc_conv_thr = 1.0D-5,
etot_conv_thr = 1.0D-6,
tstress = .true.,
tprnfor = .true.,
/
&SYSTEM
ibrav = 1,
celldm(1)=1.0331018E+01,
nat = 8,
ntyp = 2,
nosym =.TRUE.,
ecutwfc = 64.D0,
use_all_frac = .TRUE.,
occupations = "smearing",
smearing = "gaussian",
degauss = 0.001D0,
/
&ELECTRONS
conv_thr = 1.D-8,
electron_maxstep = 200,
/
&IONS
ion_dynamics = 'verlet',
ion_temperature = 'initial',
tempw = 1800.d0,
pot_extrapolation = 'second-order',
wfc_extrapolation = 'second-order',
/
&CELL
cell_dynamics='none',
wmass = 1.0,
press = 0.0,
/
ATOMIC_SPECIES
Na 22.989769 Na.LDA-PW-paw.UPF
Cl 35.45 Cl.LDA-PW-paw.UPF
ATOMIC_POSITIONS {crystal}
Na 0.000000000 0.000000000 0.000000000
Na 0.500000000 0.500000000 0.000000000
Na 0.000000000 0.500000000 0.500000000
Na 0.500000000 0.000000000 0.500000000
Cl 0.500000000 0.500000000 0.500000000
Cl 0.000000000 0.000000000 0.500000000
Cl 0.500000000 0.000000000 0.000000000
Cl 0.000000000 0.500000000 0.000000000
K_POINTS AUTOMATIC
2 2 2 1 1 1
EOF
mpirun $PW -in NaCl.in > NaCl.out
-------------------------------------------------------------------------------------
N. A. W. Holzwarth email:
natalie@ <mailto:nata...@wfu.edu>
Department of Physics web:
http://www.wfu.edu/~natalie
Wake Forest University phone:
1-336-758-5510
Winston-Salem, NC 27109 USA office: Rm. 300 Olin
Physical Lab
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--
Lorenzo Paulatto - Paris
_______________________________________________
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