<div dir="ltr"><div dir="ltr"><div dir="ltr">Dear Quantum Espresso developers,<div>    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:</div><div>         QE  6.3                QE 6.4.1<div><div dir="ltr" class="gmail_signature"><div dir="ltr" class="gmail_signature">   temperature  = 1800.00000000 K    temperature  =   0.00000000 K </div><div dir="ltr" class="gmail_signature">   temperature  = 1798.79298998 K    temperature  =   0.00000000 K</div><div dir="ltr" class="gmail_signature">   temperature  = 1795.18924725 K    temperature  =   0.00000001 K </div><div dir="ltr" class="gmail_signature">   temperature  = 1789.20477087 K    temperature  =   0.00000002 K</div><div dir="ltr" class="gmail_signature">   temperature  = 1780.85173941 K    temperature  =   0.00000048 K </div><div dir="ltr" class="gmail_signature">   temperature  = 1770.15802096 K    temperature  =   0.00000014 K</div><div dir="ltr" class="gmail_signature">   temperature  = 1757.15885289 K    temperature  =   0.00000032 K </div><div dir="ltr" class="gmail_signature">   temperature  = 1741.89911601 K    temperature  =   0.00000575 K</div><div dir="ltr" class="gmail_signature">   temperature  = 1724.42918183 K    temperature  =   0.00001204 K </div><div dir="ltr" class="gmail_signature">   temperature  = 1704.80836203 K    temperature  =   0.00001108 K</div><div dir="ltr" class="gmail_signature">   temperature  = 1683.10589232 K    temperature  =   0.00000872 K </div><div>The sample input file is pasted below.  The only difference between the runs is the version of QE.</div><div> Thanks in advance for your suggestions.  Sincerely, Natalie</div><div>-------------------sample input file for md run-----------------------------</div><div><div>#!/bin/tcsh</div><div>#</div><div>#SBATCH --nodes=1</div><div>#SBATCH --ntasks-per-node=8</div><div>#SBATCH --cpus-per-task=1</div><div>#SBATCH --account="natalieGrp"</div><div>#SBATCH --output="JOB-%j.o"</div><div>#SBATCH --error="JOB-%j.e"</div><div>#SBATCH --mail-user=<a href="mailto:natalie@wfu.edu">natalie@wfu.edu</a></div><div>#SBATCH --mail-type=BEGIN,END,FAIL</div><div>#SBATCH --job-name="NaCl"</div><div>#SBATCH --time=0-10:00:00</div><div>#SBATCH --mem=24gb</div><div>#SBATCH --partition=small</div><div>umask 002</div><div># Note: SLURM has no batch input for cputime, excluding.</div><div>#</div><div>source /etc/profile.d/modules.csh</div><div>module purge</div><div>module load rhel7/openmpi/3.1.1-intel-2018</div><div>#</div><div>echo 'hostname' `/bin/hostname`</div><div>echo 'job directory' `pwd`</div><div>#</div><div>setenv TMPDIR /scratch/$SLURM_JOBID</div><div>echo 'Reset TMPDIR for this job to ' $TMPDIR</div><div><br></div><div>set PW=/home/natalie/EL7/publiccode/QE/qe-6.4.1/bin/pw.x</div><div><br></div><div>#NOTE:SLURM defaults to running jobs in the directory where submitted;</div><div>#NOTE:Consider --workdir directive instead; and check functionality!</div><div>cd ${SLURM_SUBMIT_DIR}</div><div><br></div><div>cat > NaCl.in << EOF </div><div><br></div><div>&CONTROL</div><div> calculation = "md",</div><div> pseudo_dir = '/deac/natalieGrp/wfurc9/natalie/EL6/rc9/PAWatoms/poscorenhat/',</div><div> verbosity  = "high",</div><div> outdir   = "$TMPDIR/",</div><div> prefix   = "conv",</div><div> restart_mode = 'from_scratch',</div><div> nstep = 30,</div><div> dt = 20,</div><div> forc_conv_thr = 1.0D-5,</div><div> etot_conv_thr = 1.0D-6,</div><div> tstress = .true.,</div><div> tprnfor = .true.,</div><div>/</div><div>&SYSTEM</div><div> ibrav    = 1,</div><div> celldm(1)=1.0331018E+01,</div><div> nat     = 8,</div><div> ntyp    = 2,</div><div> nosym    =.TRUE.,</div><div> ecutwfc   = 64.D0,</div><div> use_all_frac = .TRUE.,</div><div> occupations = "smearing",</div><div> smearing  = "gaussian",</div><div> degauss   = 0.001D0,</div><div>/</div><div>&ELECTRONS</div><div> conv_thr  = 1.D-8,</div><div> electron_maxstep = 200,</div><div>/</div><div>&IONS</div><div> ion_dynamics = 'verlet',</div><div> ion_temperature = 'initial',</div><div> tempw = 1800.d0,</div><div> pot_extrapolation = 'second-order',</div><div> wfc_extrapolation = 'second-order',</div><div>/</div><div>&CELL</div><div> cell_dynamics='none',</div><div> wmass = 1.0,</div><div> press = 0.0,</div><div>/</div><div>ATOMIC_SPECIES</div><div>Na 22.989769 Na.LDA-PW-paw.UPF</div><div>Cl 35.45  Cl.LDA-PW-paw.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div>Na    0.000000000 0.000000000 0.000000000</div><div>Na    0.500000000 0.500000000 0.000000000</div><div>Na    0.000000000 0.500000000 0.500000000</div><div>Na    0.500000000 0.000000000 0.500000000</div><div>Cl    0.500000000 0.500000000 0.500000000</div><div>Cl    0.000000000 0.000000000 0.500000000</div><div>Cl    0.500000000 0.000000000 0.000000000</div><div>Cl    0.000000000 0.500000000 0.000000000</div><div>K_POINTS AUTOMATIC</div><div>2 2 2 1 1 1</div><div>EOF</div><div><br></div><div>mpirun $PW -in NaCl.in > NaCl.out</div></div><div><br></div><div>-------------------------------------------------------------------------------------</div><div><br></div><div>N. A. W. Holzwarth                    email: <a href="mailto:natalie@wfu.edu" target="_blank">natalie@</a>  <br></div><div>Department of Physics                  web: <a href="http://www.wfu.edu/~natalie" target="_blank">http://www.wfu.edu/~natalie</a></div><div>Wake Forest University                 phone: 1-336-758-5510 </div><div>Winston-Salem, NC 27109 USA           office: Rm. 300 Olin Physical Lab</div></div></div></div></div></div></div>