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 #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@ <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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