[QE-users] [SPAM] Pencil decomposition makes phonon calculations slugish

[jibiaoli]

Dear All,


I try to perform phonon calculations using the command: nohup mpirun -np 48 
ph.x <bulk.ph.inp&gt; bulk.ph.out 2&gt;&amp;1&amp;, but got the error below


&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp; &nbsp; &nbsp;Error in routine&nbsp; fft_type_set (6):
&nbsp; there are processes with no planes. Use pencil decomposition (-pd .true.)
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


So I tried to using the command: nohup mpirun -np 48 ph.x -pd .true. 
<bulk.ph.inp&gt; bulk.ph.out 2&gt;&amp;1&amp;, but found that the calculations 
become extremely slugish, much much slower than fewer cores (24) without -pd 
.true. Any idea to run ph calculations more efficiently?


Sincerely


Jibiao Li
Sichuan University of Arts and Science



&amp;inputph
search_sym = .false.,
tr2_ph = 1.0d-14,
prefix = 'bulk',
fildvscf = 'aldv',
alpha_mix(1) = 0.15,
amass(1) = 1.00794,
amass(2) = 24.30500,
outdir = './',
fildyn = 'bulk.dyn',
ldisp = .true.,
nq1 = 6, nq2 = 6, nq3 = 6,
/


&nbsp;&amp;CONTROL
&nbsp; &nbsp;calculation&nbsp; &nbsp; &nbsp;= 'scf'
&nbsp; &nbsp;restart_mode&nbsp; &nbsp; = 'from_scratch'
&nbsp; &nbsp;outdir&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; = './'
&nbsp; &nbsp;pseudo_dir&nbsp; &nbsp; &nbsp; = '/home/jibiaoli/pseudo/PAW'
&nbsp; &nbsp;prefix&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; = 'bulk'
&nbsp;/
&nbsp;&amp;SYSTEM
&nbsp; &nbsp;ibrav&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 1
&nbsp; &nbsp;celldm(1)&nbsp; &nbsp; &nbsp; &nbsp;= 6.398928
&nbsp; &nbsp;nat&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 25
&nbsp; &nbsp;ntyp&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; = 2
&nbsp; &nbsp;ecutwfc&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 49
&nbsp; &nbsp;ecutrho&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 411
&nbsp; &nbsp;occupations&nbsp; &nbsp; &nbsp;= 'tetrahedra_opt'
&nbsp;/
&nbsp;&amp;ELECTRONS
&nbsp; &nbsp;electron_maxstep = 299
&nbsp; &nbsp;mixing_beta&nbsp; &nbsp; &nbsp;= 0.2D0
&nbsp; &nbsp;diagonalization = 'david'
&nbsp;/
ATOMIC_SPECIES
&nbsp; &nbsp; H&nbsp; &nbsp; 1.00790&nbsp; H.pbe-kjpaw_psl.1.0.0.UPF
&nbsp; &nbsp;Mg&nbsp; &nbsp;24.30500&nbsp; Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.9334371019&nbsp; &nbsp; 
&nbsp; &nbsp; 1.6945880639&nbsp; &nbsp; &nbsp; &nbsp; 2.4064504157
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.9361097364&nbsp; &nbsp; 
&nbsp; &nbsp; 1.6946193258&nbsp; &nbsp; &nbsp; &nbsp; 0.9764573199
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.9341317887&nbsp; &nbsp; 
&nbsp; &nbsp; 2.4103259252&nbsp; &nbsp; &nbsp; &nbsp; 1.6928022975
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.9356664900&nbsp; &nbsp; 
&nbsp; &nbsp; 0.9765087562&nbsp; &nbsp; &nbsp; &nbsp; 1.6928258572
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.4563748303&nbsp; &nbsp; 
&nbsp; &nbsp; 1.6945449253&nbsp; &nbsp; &nbsp; &nbsp; 2.4048843040
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.4536753902&nbsp; &nbsp; 
&nbsp; &nbsp; 1.6945754540&nbsp; &nbsp; &nbsp; &nbsp; 0.9780384352
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.4556732876&nbsp; &nbsp; 
&nbsp; &nbsp; 2.4087508950&nbsp; &nbsp; &nbsp; &nbsp; 1.6927430710
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.4541167746&nbsp; &nbsp; 
&nbsp; &nbsp; 0.9780891614&nbsp; &nbsp; &nbsp; &nbsp; 1.6927663575
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.6942074227&nbsp; &nbsp; 
&nbsp; &nbsp; 2.9338747269&nbsp; &nbsp; &nbsp; &nbsp; 2.4094173440
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.6942253553&nbsp; &nbsp; 
&nbsp; &nbsp; 2.9365230609&nbsp; &nbsp; &nbsp; &nbsp; 0.9734873573
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.4084148469&nbsp; &nbsp; 
&nbsp; &nbsp; 2.9326051884&nbsp; &nbsp; &nbsp; &nbsp; 1.6928151644
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.9788601287&nbsp; &nbsp; 
&nbsp; &nbsp; 2.9338768014&nbsp; &nbsp; &nbsp; &nbsp; 1.6928324483
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.6941642845&nbsp; &nbsp; 
&nbsp; &nbsp; 0.4564001751&nbsp; &nbsp; &nbsp; &nbsp; 2.4044853312
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.6941821077&nbsp; &nbsp; 
&nbsp; &nbsp; 0.4536980304&nbsp; &nbsp; &nbsp; &nbsp; 0.9784450092
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.4086627503&nbsp; &nbsp; 
&nbsp; &nbsp; 0.4549656694&nbsp; &nbsp; &nbsp; &nbsp; 1.6927305862
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.9786090540&nbsp; &nbsp; 
&nbsp; &nbsp; 0.4536705754&nbsp; &nbsp; &nbsp; &nbsp; 1.6927471350
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.6942228241&nbsp; &nbsp; 
&nbsp; &nbsp; 2.4075198302&nbsp; &nbsp; &nbsp; &nbsp; 2.9323288632
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.6942361110&nbsp; &nbsp; 
&nbsp; &nbsp; 0.9758523967&nbsp; &nbsp; &nbsp; &nbsp; 2.9347177575
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.4113785197&nbsp; &nbsp; 
&nbsp; &nbsp; 1.6924498474&nbsp; &nbsp; &nbsp; &nbsp; 2.9330218283
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.9759023776&nbsp; &nbsp; 
&nbsp; &nbsp; 1.6924603570&nbsp; &nbsp; &nbsp; &nbsp; 2.9342779497
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.6941592473&nbsp; &nbsp; 
&nbsp; &nbsp; 2.4044103869&nbsp; &nbsp; &nbsp; &nbsp; 0.4556913284
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.6941721664&nbsp; &nbsp; 
&nbsp; &nbsp; 0.9789728802&nbsp; &nbsp; &nbsp; &nbsp; 0.4532408142
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.4082581865&nbsp; &nbsp; 
&nbsp; &nbsp; 1.6923579184&nbsp; &nbsp; &nbsp; &nbsp; 0.4549779034
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.9790135072&nbsp; &nbsp; 
&nbsp; &nbsp; 1.6923675439&nbsp; &nbsp; &nbsp; &nbsp; 0.4536758309
Mg&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
K_POINTS automatic
&nbsp; 10 10 10&nbsp; &nbsp;0 0 0
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