The ABINIT Users Mailing List ( CLOSED )

[dylu@ucdavis.edu]

Riad:
    Thank you for your input. The question now is about parallelizatio. I 
switched to kssform=1 requiring a partial diagonalization of the Hamiltonian. 
To be safer, I used a abinit 4.6.5 binary installed on Alpha EV6.8CB/Tru64 
Unix machines. After I submitted the job with 4 cpus, but I noticed that the 
digonalization part is not quite parallel among 32 k points although 8 
kpoints are distributed for each cpu.
    As shown in the log files blow, it seems to me that one cpu started the 
diagonalization only after the previous one finished ( 1 after 0, 2 after 1, 
..., the job shown was run for the kpts 1-14 only) I'm kind of worried that 
as my system grows larger, the direct/partial diagonalization may take too 
long if the job is not running truely in parallel.

    Best
    Deyu Lu

----------------------------------------------------------------------------
From main LOG file:
 Writing out eigenvalues/vectors for ikpt= 13.
 Occupation numbers for ikpt= 13:
  13      2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  
2.0000
          2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  
2.0000
          2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  
2.0000
          2.0000  2.0000  2.0000  2.0000  2.0000  0.0000  0.0000  0.0000  
0.0000
          0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  
0.0000
          0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  
0.0000
          0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  
0.0000
          0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  
0.0000
          0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  
0.0000
          0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  
0.0000
          0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  
0.0000
          0.0000
-P-0000
-P-0000  k-point  14
---------------------------------------------------------------------------
From LOG_0001
-P-0001  leave_test : synchronization done...
-P-0001
-P-0001  k-point   1
-P-0001
-P-0001  k-point   2
-P-0001
-P-0001  k-point   3
-P-0001
-P-0001  k-point   4
-P-0001
-P-0001  k-point   5
-P-0001
-P-0001  k-point   6
-P-0001
-P-0001  k-point   7
-P-0001
-P-0001  k-point   8
-P-0001
-P-0001  k-point   9
-P-0001  Calculating <G|H|G'> elements
-P-0001  Begin partial diago for ikpt=  9 - Size of mat.= 2440 - # bnds=  100
-P-0001
-P-0001  k-point  10
-P-0001  Calculating <G|H|G'> elements
-P-0001  Begin partial diago for ikpt= 10 - Size of mat.= 2442 - # bnds=  100
-P-0001
-P-0001  k-point  11
-P-0001  Calculating <G|H|G'> elements
-P-0001  Begin partial diago for ikpt= 11 - Size of mat.= 2442 - # bnds=  100
-P-0001
-P-0001  k-point  12
-P-0001  Calculating <G|H|G'> elements
-P-0001  Begin partial diago for ikpt= 12 - Size of mat.= 2440 - # bnds=  100
-P-0001
-P-0001  k-point  13
-P-0001  Calculating <G|H|G'> elements
-P-0001  Begin partial diago for ikpt= 13 - Size of mat.= 2445 - # bnds=  100
-P-0001
-P-0001  k-point  14
-P-0001  Calculating <G|H|G'> elements
-P-0001  Begin partial diago for ikpt= 14 - Size of mat.= 2440 - # bnds=  100
---------------------------------------------------------------------------
From LOG_0002
-P-0002  leave_test : synchronization done...
-P-0002
-P-0002  k-point   1
-P-0002
-P-0002  k-point   2
-P-0002
-P-0002  k-point   3
-P-0002
-P-0002  k-point   4
-P-0002
-P-0002  k-point   5
-P-0002
-P-0002  k-point   6
-P-0002
-P-0002  k-point   7
-P-0002
-P-0002  k-point   8
-P-0002
-P-0002  k-point   9
-P-0002
-P-0002  k-point  10
-P-0002
-P-0002  k-point  11
-P-0002
-P-0002  k-point  12
-P-0002
-P-0002  k-point  13
-P-0002
-P-0002  k-point  14
----------------------------------------------------------------------------
From LOG_0003
-P-0003  k-point   1
-P-0003
-P-0003  k-point   2
-P-0003
-P-0003  k-point   3
-P-0003
-P-0003  k-point   4
-P-0003
-P-0003  k-point   5
-P-0003
-P-0003  k-point   6
-P-0003
-P-0003  k-point   7
-P-0003
-P-0003  k-point   8
-P-0003
-P-0003  k-point   9
-P-0003
-P-0003  k-point  10
-P-0003
-P-0003  k-point  11
-P-0003
-P-0003  k-point  12
-P-0003
-P-0003  k-point  13
-P-0003
-P-0003  k-point  14