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Hi everyone,<br>
<br>
There was a post about this error on January 18th but<br>
I don't see a solution posted. I am now getting an identical error.<br>
When I run the attached input (on an IBM SP3) I get :<br>
<br>
<i> NEW-OLD atomic charge density approx. for the potential</i><br>
<i>*** error in Message Passing (mp) module ***</i><br>
<i>*** error code: 8912<br>
<br>
<br>
</i>This happens between ionic steps of a BFGS structural relaxation.<br>
<i><br>
</i>I looked at the code, and I think what it tells me is that <br>
a parameter mp_msgsiz_max (=100000000) is being<br>
exceeded. Maybe the amount of information that needs to <br>
be passed between processors is too big ? Should I just<br>
increase this parameter and recompile ? <br>
(or will this blow a fuse ? )<br>
<br>
Thanks for any help!<br>
<br>
Paul<br>
<br>
<br>
<br>
P.S. Grazie Gerardo & Yingwen for your help with my last question. <br>
I got sidetracked and I still haven't compiled on my Opteron but I will <br>
post my solution when I do.<br>
<br>
<br>
<br>
__________________________________________<br>
<br>
<br>
&CONTROL<br>
title = 'water' ,<br>
calculation = 'relax' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = '/home1/u9/tangney/Water/PWSCF/Configurations/Monomer/Test',<br>
pseudo_dir = '/home1/u9/tangney/Water/PWSCF',<br>
disk_io = 'high' ,<br>
verbosity = 'high' ,<br>
iprint = 1 ,<br>
nstep = 200 ,<br>
tstress = .true. ,<br>
tprnfor = .true. ,<br>
forc_conv_thr=1.0d-5,<br>
/<br>
&SYSTEM<br>
ibrav = 1,<br>
celldm(1) = 40.0,<br>
nat = 3,<br>
ntyp = 2,<br>
ecutwfc = 85.0d0,<br>
nosym = .true. ,<br>
nbnd = 10,<br>
nelec = 8,<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 200,<br>
startingwfc = 'random' ,<br>
conv_thr = 1.0d-12,<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs' ,<br>
/<br>
ATOMIC_SPECIES<br>
O 16.00000 O.blyp.upf <br>
H 1.00000 h.ps.upf <br>
ATOMIC_POSITIONS bohr <br>
O -14.627030000 -2.682920000 -3.082660000 <br>
H -13.707290000 -1.368870000 -2.037010000 <br>
H -13.472600000 -3.918840000 -3.916950000 <br>
K_POINTS automatic <br>
1 1 1 0 0 0 <br>
<br>
<br>
<br>
<br>
<br>
<pre><i>
</i>
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<br>
<pre class="moz-signature" cols="$mailwrapcol">--
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo
Dr. Paul Tangney
Theory of Nanostructured Materials Facility
The Molecular Foundry
Lawrence Berkeley National Lab. E-mail: <a class="moz-txt-link-abbreviated" href="mailto:PTTangney@lbl.gov">PTTangney@lbl.gov</a>
1 Cyclotron Road, Bldg 66 Phone: (510) 642-2635
Berkeley, CA 94720 Fax : (510) 643-9345
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo
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