[QE-users] Change in temperature control for md simulation in QE 6.4.1 compared with 6.3

[Holzwarth, Natalie]

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=natalie at 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@
<natalie at 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190410/859e8448/attachment.html>