[Pw_forum] Benchmarking: openmpi-1.3 vs openmpi-1.2.8

[Mahmoud Payami]

 Dear ALL,

 I performed a benchmarking test using openmpi-1.2.8 and openmpi-1.3 for a
 2-atom Au cluster.
 The out files show that in all parts "1.3" takes shorter time than "1.2.8".
 However, the wall time in "1.3" is slightly increased. I do not know how to
 resolve it. Is the bottleneck the connection cables?
 Bests,
          Mahmoud Payami

 ----------------------------------------
 #out_1.2.8
 PWSCF : 2m 5.29s CPU time, 4m43.10s wall time

 init_run : 9.50s CPU

 electrons : 108.91s CPU

 forces : 5.90s CPU

 Called by init_run:

 wfcinit : 1.58s CPU

 potinit : 3.84s CPU

 Called by electrons:

 c_bands : 32.38s CPU ( 10 calls, 3.238 s avg)

 sum_band : 29.74s CPU ( 10 calls, 2.974 s avg)

 v_of_rho : 25.64s CPU ( 10 calls, 2.564 s avg)

 newd : 12.15s CPU ( 10 calls, 1.215 s avg)

 mix_rho : 5.26s CPU ( 10 calls, 0.526 s avg)

 Called by c_bands:

 init_us_2 : 0.12s CPU ( 21 calls, 0.006 s avg)

 regterg : 32.10s CPU ( 10 calls, 3.210 s avg)

 Called by *egterg:

 h_psi : 31.51s CPU ( 43 calls, 0.733 s avg)

 s_psi : 0.20s CPU ( 43 calls, 0.005 s avg)

 g_psi : 0.06s CPU ( 32 calls, 0.002 s avg)

 rdiaghg : 1.19s CPU ( 41 calls, 0.029 s avg)

 Called by h_psi:

 add_vuspsi : 0.17s CPU ( 43 calls, 0.004 s avg)

 General routines

 calbec : 2.26s CPU ( 57 calls, 0.040 s avg)

 cft3s : 82.62s CPU ( 595 calls, 0.139 s avg)

 interpolate : 9.35s CPU ( 20 calls, 0.467 s avg)

 davcio : 0.00s CPU ( 9 calls, 0.000 s avg)


 Parallel routines

 fft_scatter : 64.88s CPU ( 595 calls, 0.109 s avg)

 ---------------------------------------------------------------------------------------- #out-1.3 PWSCF : 1m55.59s CPU time, 4m44.04s wall time init_run : 8.69s CPU electrons : 100.47s CPU forces : 5.55s CPU Called by init_run: wfcinit : 1.46s CPU potinit : 3.41s CPU Called by electrons: c_bands : 30.14s CPU ( 10 calls, 3.014 s avg) sum_band : 27.11s CPU ( 10 calls, 2.711 s avg) v_of_rho : 23.62s CPU ( 10 calls, 2.362 s avg) newd : 11.95s CPU ( 10 calls, 1.195 s avg) mix_rho : 4.47s CPU ( 10 calls, 0.447 s avg) Called by c_bands: init_us_2 : 0.10s CPU ( 21 calls, 0.005 s avg) regterg : 29.87s CPU ( 10 calls, 2.987 s avg) Called by *egterg: h_psi : 29.42s CPU ( 43 calls, 0.684 s avg) s_psi : 0.18s CPU ( 43 calls, 0.004 s avg) g_psi : 0.06s CPU ( 32 calls, 0.002 s avg) rdiaghg : 1.05s CPU ( 41 calls, 0.026 s avg) Called by h_psi: add_vuspsi : 0.16s CPU ( 43 calls, 0.004 s avg) General routines calbec : 1.63s CPU ( 57 calls, 0.029 s avg) cft3s : 75.61s CPU ( 595 calls, 0.127 s avg) interpolate : 8.18s CPU ( 20 calls, 0.409 s avg) davcio : 0.00s CPU ( 9 calls, 0.000 s avg) Parallel routines fft_scatter : 57.22s CPU ( 595 calls, 0.096 s avg)>>>> Has anybody succeeded running QE using openmpi-1.3?>>> I get the following error message: [...]>>> from read_namelists: error  #1>>> reading namelist control [...]>>> On the other hand it is ok with openmpi-1.2.8.>>>> try pw.x/cp.x -inp "input file name" . It happens more often than>> not that MPI installations are confused by input redirection>> (pw.x/cp.x < "input file name"). Maybe your newer version is>> not installed in exactly the same way as your previous one>>>> Paolo>> --->> Paolo Giannozzi, Democritos and University of Udine, Italy>>>>>> _______________________________________________>> Pw_forum mailing list>> Pw_forum at pwscf.org>> http://www.democritos.it/mailman/listinfo/pw_forum>>>>>