[QE-users] [SPAM] pencil decomposition makes ph calculations slugish

jibiaoli Wed, 06 Nov 2024 01:10:15 -0800

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 efficient?


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; &nbsp;restart_mode&nbsp; &nbsp; = 'from_scratch'&nbsp;
&nbsp; &nbsp;outdir&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; = './'&nbsp;
&nbsp; &nbsp;pseudo_dir&nbsp; &nbsp; &nbsp; = '/home/jibiaoli/pseudo/PAW'&nbsp;
&nbsp; &nbsp;prefix&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; = 'bulk'&nbsp;
&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; &nbsp;ecutrho&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 411&nbsp;
&nbsp; &nbsp;occupations&nbsp; &nbsp; &nbsp;= 'tetrahedra_opt'&nbsp;&nbsp;
&nbsp;/
&nbsp;&amp;ELECTRONS
&nbsp; &nbsp;electron_maxstep = 299
&nbsp; &nbsp;mixing_beta&nbsp; &nbsp; &nbsp;= 0.2D0&nbsp;
&nbsp; &nbsp;diagonalization = 'david'&nbsp;
&nbsp;/
ATOMIC_SPECIES
&nbsp; &nbsp; H&nbsp; &nbsp; 1.00790&nbsp; H.pbe-kjpaw_psl.1.0.0.UPF&nbsp;
&nbsp; &nbsp;Mg&nbsp; &nbsp;24.30500&nbsp; Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF&nbsp;
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;
&nbsp; 10 10 10&nbsp; &nbsp;0 0 0&nbsp;








jibiaoli
[email protected]







&nbsp;

_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] [SPAM] pencil decomposition makes ph calculations slugish

Reply via email to