Convergence problem on CRAY-XT4
Jun
chen... at googlemail.com
Thu Jul 31 10:12:42 UTC 2008
Hello,
I recently compiled cp2k on CRAY-XT4 by using both PGI and PathScale.
I noticed that the wavefunction optimization is very difficult to
converge for both excutables. The most strange is that given the SAME
input file my system is very easy to reach convergence on other
machines.
I would like to post my input file, but it looks like the problem only
takes place on CRAY-XT4 in my case. So you may not reproduce it, and I
am only posting the part of my input file which, I think, is relevant
to wavefunction optimization and the part of my output file where
optimization went wrong as follows:
#########INPUT################################
&QS
EPS_DEFAULT 1.0E-12
EXTRAPOLATION PS
EXTRAPOLATION_ORDER (2~4) ## the values in parenthesis are
given which I tried.
MAP_CONSISTENT (T or F)
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF (50 or 100)
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF (3 or 10)
&END
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
ENERGY_GAP 0.001
&END
###########OUTPUT#########################################
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence
Total energy
-----------------------------------------------------------------------------
----------------------------------- OT
--------------------------------------
Allowing for rotations: F
minimizer : DIIS : direct inversion
in the iterative subspace
using : - 7 diis vectors
- safer DIIS on
preconditioner : FULL_ALL : diagonalization, state
selective
precond_solver : DEFAULT
stepsize : 0.15000000
energy_gap : 0.00100000
eps_taylor : 0.10000E-15
max_taylor : 4
----------------------------------- OT
--------------------------------------
1 OT DIIS 0.15E+00 3.40 0.0004048620
-550.5990644512
2 OT DIIS 0.15E+00 1.68 0.0002257035
-550.6014079478
3 OT DIIS 0.15E+00 1.68 0.0001567544
-550.6018086605
4 OT DIIS 0.15E+00 1.69 0.0001478501
-550.6019282717
5 OT DIIS 0.15E+00 1.68 0.0000140029
-550.6020148403
6 OT DIIS 0.15E+00 1.68 0.0000075576
-550.6020158434
7 OT DIIS 0.15E+00 1.68 0.0000015240
-550.6020162166
8 OT DIIS 0.15E+00 1.68 0.0000009637
-550.6020162310
*** SCF run converged in 8 steps ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence
Total energy
-----------------------------------------------------------------------------
----------------------------------- OT
--------------------------------------
Allowing for rotations: F
minimizer : DIIS : direct inversion
in the iterative subspace
using : - 7 diis vectors
- safer DIIS on
preconditioner : FULL_ALL : diagonalization, state
selective
precond_solver : DEFAULT
stepsize : 0.15000000
energy_gap : 0.00100000
eps_taylor : 0.10000E-15
max_taylor : 4
----------------------------------- OT
--------------------------------------
1 OT DIIS 0.15E+00 3.46 0.0003244345
-550.5979524631
2 OT DIIS 0.15E+00 1.72 0.3582792984
-549.0562074774
3 OT DIIS 0.15E+00 1.67 0.0666815909
-550.5510068528
4 OT DIIS 0.15E+00 1.68 0.0187452394
-550.5922361883
5 OT DIIS 0.15E+00 1.68 0.0150188254
-550.5956444599
6 OT DIIS 0.15E+00 1.68 0.0128561075
-550.5977731312
7 OT DIIS 0.15E+00 1.68 0.0040306865
-550.5994603925
8 OT DIIS 0.15E+00 1.73 0.0048897159
-550.5994262759
9 OT DIIS 0.15E+00 1.72 0.5803940138
-543.6958955076
10 OT DIIS 0.15E+00 1.71 0.4790483717
-546.8306205842
11 OT DIIS 0.15E+00 1.71 0.4484756049
-546.9703801129
12 OT DIIS 0.15E+00 1.72 0.2892482006
-549.4963848215
13 OT DIIS 0.15E+00 1.72 0.3169120672
-549.2594466122
14 OT DIIS 0.15E+00 1.72 0.5450061041
-544.1285722851
15 OT DIIS 0.15E+00 1.71 0.6151522120
-536.7805473515
16 OT DIIS 0.15E+00 1.71 0.5325127470
-526.5036282220
17 OT SD 0.15E+00 1.72 0.7054506576
-524.6187705129
18 OT SD 0.15E+00 1.72 0.5975827285
-527.1046228683
19 OT DIIS 0.15E+00 1.72 0.4534629356
-512.6076934035
20 OT SD 0.15E+00 1.72 0.7051716877
-517.2153320735
21 OT DIIS 0.15E+00 1.72 0.5978949130
-518.9935225798
22 OT DIIS 0.15E+00 1.72 0.7366880553
-523.9580140056
23 OT DIIS 0.15E+00 1.71 0.3665273981
-522.5952663063
24 OT DIIS 0.15E+00 1.72 0.6103029589
-525.7386134805
25 OT DIIS 0.15E+00 1.72 0.5928273741
-518.3433269985
26 OT SD 0.15E+00 1.72 0.7915683684
-518.6178872028
27 OT DIIS 0.15E+00 1.71 0.7345116014
-512.5592906776
28 OT SD 0.15E+00 1.72 0.5757627653
-524.7933568324
29 OT DIIS 0.15E+00 1.72 0.5340765779
-510.3937429997
30 OT DIIS 0.15E+00 1.71 0.3588817726
-518.3632287287
31 OT DIIS 0.15E+00 1.72 0.5929348962
-517.3686220959
32 OT SD 0.15E+00 1.72 0.6086867431
-527.8008731379
33 OT DIIS 0.15E+00 1.72 0.6442183785
-519.1398893073
34 OT DIIS 0.15E+00 1.72 0.3082463661
-520.3827365013
35 OT DIIS 0.15E+00 1.71 0.3314197627
-529.5746297456
36 OT SD 0.15E+00 1.72 0.3885674426
-526.7342639127
37 OT DIIS 0.15E+00 1.72 0.4995344780
-525.5986233130
38 OT DIIS 0.15E+00 1.72 0.6351236115
-525.2137191379
39 OT DIIS 0.15E+00 1.71 0.5600541470
-521.4553860108
40 OT SD 0.15E+00 1.72 0.4898312593
-514.6756173144
41 OT SD 0.15E+00 1.72 0.3839304985
-519.7044911599
42 OT SD 0.15E+00 1.73 0.6481227248
-517.4644351710
43 OT DIIS 0.15E+00 1.71 0.6886092282
-520.6408127027
44 OT DIIS 0.15E+00 1.72 0.6312517577
-524.8666830876
45 OT DIIS 0.15E+00 1.72 0.4446104788
-530.0778790639
46 OT DIIS 0.15E+00 1.72 0.6867056507
-521.6599553796
47 OT SD 0.15E+00 1.72 0.6491170077
-526.4536650096
48 OT DIIS 0.15E+00 1.72 0.5138815903
-520.7176635427
49 OT DIIS 0.15E+00 1.71 0.3587928611
-525.4360111551
50 OT DIIS 0.15E+00 1.72 0.5940637552
-532.4076679538
*** SCF run NOT converged ***
#######################END#########################
I am new to cp2k, and have no clue what is going on there.
Any comment will be appreciated.
Cheers,
Jun
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