<div dir="ltr"><div dir="ltr">Oh well. I see: it's an unintended side effect of a bug fix to 6.3, present in 6.3-backports. <br></div><div dir="ltr">There is a simple solution, not guarantee to be unintended-side-effect-free, though: <br></div><div dir="ltr"><br></div><div dir="ltr">diff --git a/PW/src/setup.f90 b/PW/src/setup.f90<br>index 0918ac017..135e58789 100644<br>--- a/PW/src/setup.f90<br>+++ b/PW/src/setup.f90<br>@@ -519,7 +519,10 @@ SUBROUTINE setup()<br> !<br> ! ... nosym: do not use any point-group symmetry (s(:,:,1) is the identity)<br> !<br>- IF ( nosym ) nsym = 1<br>+ IF ( nosym ) THEN<br>+ nsym = 1<br>+ invsym = .FALSE.<br>+ END IF<br> !<br> IF ( nsym > 1 .AND. ibrav == 0 ) CALL infomsg('setup', &<br> 'DEPRECATED: symmetry with ibrav=0, use correct ibrav instead')<br></div><div><br></div><div>Paolo <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 18, 2019 at 11:11 AM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">> symmetry detection? We did put nosym=.true. but the code seems to <br>
> have set invsym=.true. anyway. <br>
<br>
I see what you mean,<br>
with the exact same input version 6.3 set the variable invsym, from <br>
symm_base to false, while the current version sets it to true.<br>
<br>
This breaks start_therm because the only possible initial velocities <br>
that respect the constraint in this case are all zero.<br>
<br>
The bug is that version 6.3 sets invsym AFTER enforcing nosym=.true., <br>
while git version sets invsym BEFORE enforcing nosym=.true., the <br>
subroutine find_sym is identical<br>
<br>
The change seems to have occurred in commit 23fb73f9b7 inside <br>
PW/src/setup.f90 I'll let Paolo Giannozzi have a look before going <br>
deeper, as I do not immediately understand what has changed, I think it <br>
has something to do with nrot_ vs. nrot, as the former is 1 but the <br>
latter is 48 before the call to find_sym in setup.f90 line 513, but <br>
find_sym internally uses nrot.<br>
<br>
cheers<br>
<br>
<br>
Perhaps it is intended that users should<br>
> move atoms off of their symmetry positions before running MD <br>
> simulations? Thanks for your advice about this. Natalie<br>
> <br>
> N. A. W. Holzwarth email: <br>
> <a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a> <mailto:<a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a>><br>
> Department of Physics web: <br>
> <a href="http://www.wfu.edu/~natalie" rel="noreferrer" target="_blank">http://www.wfu.edu/~natalie</a><br>
> Wake Forest University phone: <br>
> 1-336-758-5510<br>
> Winston-Salem, NC 27109 USA office: Rm. 300 Olin <br>
> Physical Lab<br>
> <br>
> <br>
> On Wed, Apr 10, 2019 at 6:29 PM Holzwarth, Natalie <<a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a> <br>
> <mailto:<a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a>>> wrote:<br>
> <br>
> Dear Quantum Espresso developers,<br>
> Hopefully this might be something that is easy to track down<br>
> but I cannot figure it out. We noticed that we cannot set the<br>
> initial temperature in our md simulations in QE 6.4.1 (or 6.4) in<br>
> the same way that works fine in QE 6.3. For example, in a simple<br>
> test , the comparison between the results for " grep temperature <br>
> *out" is:<br>
> QE 6.3 QE 6.4.1<br>
> temperature = 1800.00000000 K temperature = <br>
> 0.00000000 K<br>
> temperature = 1798.79298998 K temperature = <br>
> 0.00000000 K<br>
> temperature = 1795.18924725 K temperature = <br>
> 0.00000001 K<br>
> temperature = 1789.20477087 K temperature = <br>
> 0.00000002 K<br>
> temperature = 1780.85173941 K temperature = <br>
> 0.00000048 K<br>
> temperature = 1770.15802096 K temperature = <br>
> 0.00000014 K<br>
> temperature = 1757.15885289 K temperature = <br>
> 0.00000032 K<br>
> temperature = 1741.89911601 K temperature = <br>
> 0.00000575 K<br>
> temperature = 1724.42918183 K temperature = <br>
> 0.00001204 K<br>
> temperature = 1704.80836203 K temperature = <br>
> 0.00001108 K<br>
> temperature = 1683.10589232 K temperature = <br>
> 0.00000872 K<br>
> The sample input file is pasted below. The only difference between<br>
> the runs is the version of QE.<br>
> Thanks in advance for your suggestions. Sincerely, Natalie<br>
> -------------------sample input file for md<br>
> run-----------------------------<br>
> #!/bin/tcsh<br>
> #<br>
> #SBATCH --nodes=1<br>
> #SBATCH --ntasks-per-node=8<br>
> #SBATCH --cpus-per-task=1<br>
> #SBATCH --account="natalieGrp"<br>
> #SBATCH --output="JOB-%j.o"<br>
> #SBATCH --error="JOB-%j.e"<br>
> #SBATCH --mail-user=<a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a> <mailto:<a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a>><br>
> #SBATCH --mail-type=BEGIN,END,FAIL<br>
> #SBATCH --job-name="NaCl"<br>
> #SBATCH --time=0-10:00:00<br>
> #SBATCH --mem=24gb<br>
> #SBATCH --partition=small<br>
> umask 002<br>
> # Note: SLURM has no batch input for cputime, excluding.<br>
> #<br>
> source /etc/profile.d/modules.csh<br>
> module purge<br>
> module load rhel7/openmpi/3.1.1-intel-2018<br>
> #<br>
> echo 'hostname' `/bin/hostname`<br>
> echo 'job directory' `pwd`<br>
> #<br>
> setenv TMPDIR /scratch/$SLURM_JOBID<br>
> echo 'Reset TMPDIR for this job to ' $TMPDIR<br>
> <br>
> set PW=/home/natalie/EL7/publiccode/QE/qe-6.4.1/bin/pw.x<br>
> <br>
> #NOTE:SLURM defaults to running jobs in the directory where submitted;<br>
> #NOTE:Consider --workdir directive instead; and check functionality!<br>
> cd ${SLURM_SUBMIT_DIR}<br>
> <br>
> cat > NaCl.in << EOF<br>
> <br>
> &CONTROL<br>
> calculation = "md",<br>
> pseudo_dir =<br>
> '/deac/natalieGrp/wfurc9/natalie/EL6/rc9/PAWatoms/poscorenhat/',<br>
> verbosity = "high",<br>
> outdir = "$TMPDIR/",<br>
> prefix = "conv",<br>
> restart_mode = 'from_scratch',<br>
> nstep = 30,<br>
> dt = 20,<br>
> forc_conv_thr = 1.0D-5,<br>
> etot_conv_thr = 1.0D-6,<br>
> tstress = .true.,<br>
> tprnfor = .true.,<br>
> /<br>
> &SYSTEM<br>
> ibrav = 1,<br>
> celldm(1)=1.0331018E+01,<br>
> nat = 8,<br>
> ntyp = 2,<br>
> nosym =.TRUE.,<br>
> ecutwfc = 64.D0,<br>
> use_all_frac = .TRUE.,<br>
> occupations = "smearing",<br>
> smearing = "gaussian",<br>
> degauss = 0.001D0,<br>
> /<br>
> &ELECTRONS<br>
> conv_thr = 1.D-8,<br>
> electron_maxstep = 200,<br>
> /<br>
> &IONS<br>
> ion_dynamics = 'verlet',<br>
> ion_temperature = 'initial',<br>
> tempw = 1800.d0,<br>
> pot_extrapolation = 'second-order',<br>
> wfc_extrapolation = 'second-order',<br>
> /<br>
> &CELL<br>
> cell_dynamics='none',<br>
> wmass = 1.0,<br>
> press = 0.0,<br>
> /<br>
> ATOMIC_SPECIES<br>
> Na 22.989769 Na.LDA-PW-paw.UPF<br>
> Cl 35.45 Cl.LDA-PW-paw.UPF<br>
> ATOMIC_POSITIONS {crystal}<br>
> Na 0.000000000 0.000000000 0.000000000<br>
> Na 0.500000000 0.500000000 0.000000000<br>
> Na 0.000000000 0.500000000 0.500000000<br>
> Na 0.500000000 0.000000000 0.500000000<br>
> Cl 0.500000000 0.500000000 0.500000000<br>
> Cl 0.000000000 0.000000000 0.500000000<br>
> Cl 0.500000000 0.000000000 0.000000000<br>
> Cl 0.000000000 0.500000000 0.000000000<br>
> K_POINTS AUTOMATIC<br>
> 2 2 2 1 1 1<br>
> EOF<br>
> <br>
> mpirun $PW -in NaCl.in > NaCl.out<br>
> <br>
> -------------------------------------------------------------------------------------<br>
> <br>
> N. A. W. Holzwarth email:<br>
> natalie@ <mailto:<a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a>><br>
> Department of Physics web:<br>
> <a href="http://www.wfu.edu/~natalie" rel="noreferrer" target="_blank">http://www.wfu.edu/~natalie</a><br>
> Wake Forest University phone:<br>
> 1-336-758-5510<br>
> Winston-Salem, NC 27109 USA office: Rm. 300 Olin<br>
> Physical Lab<br>
> <br>
> <br>
> _______________________________________________<br>
> Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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> <br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
_______________________________________________<br>
Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>