[Pw_forum] why my pw.x run with low efficiency?
vega
vegalew at hotmail.com
Fri Sep 19 18:54:08 CEST 2008
Dear all,
I just finished a relax calculation for 120 atoms. After calculation was done, the outputfile reported as follows,
Program PWSCF v.4.0.1 starts ...
Today is 16Sep2008 at 19:14:42
Parallel version (MPI)
Number of processors in use: 78
K-points division: npool = 3
R & G space division: proc/pool = 26
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
................................
per-process dynamical memory: 129.6 Mb
................................
PWSCF : 0d 14h46m CPU time, 2d 18h 4m wall time
init_run : 91.49s CPU
electrons : 47137.56s CPU ( 27 calls,1745.836 s avg)
update_pot : 187.80s CPU ( 26 calls, 7.223 s avg)
forces : 4492.20s CPU ( 27 calls, 166.378 s avg)
Called by init_run:
wfcinit : 23.68s CPU
potinit : 3.15s CPU
Called by electrons:
c_bands : 23198.29s CPU ( 258 calls, 89.916 s avg)
sum_band : 11159.67s CPU ( 258 calls, 43.255 s avg)
v_of_rho : 167.39s CPU ( 280 calls, 0.598 s avg)
newd : 13679.79s CPU ( 280 calls, 48.856 s avg)
mix_rho : 30.14s CPU ( 258 calls, 0.117 s avg)
Called by c_bands:
init_us_2 : 48.95s CPU ( 517 calls, 0.095 s avg)
cegterg : 23038.94s CPU ( 258 calls, 89.298 s avg)
Called by *egterg:
h_psi : 8629.82s CPU ( 1459 calls, 5.915 s avg)
s_psi : 2230.78s CPU ( 1459 calls, 1.529 s avg)
g_psi : 34.68s CPU ( 1200 calls, 0.029 s avg)
cdiaghg : 5929.74s CPU ( 1427 calls, 4.155 s avg)
Called by h_psi:
add_vuspsi : 2209.17s CPU ( 1459 calls, 1.514 s avg)
General routines
calbec : 2904.12s CPU ( 1744 calls, 1.665 s avg)
cft3s : 4337.89s CPU ( 950068 calls, 0.005 s avg)
interpolate : 34.87s CPU ( 538 calls, 0.065 s avg)
Parallel routines
fft_scatter : 538.83s CPU ( 950068 calls, 0.001 s avg)
More information about the Pw_forum
mailing list