Convergence problem on CRAY-XT4
Matt W
MattWa... at gmail.com
Thu Jul 31 16:40:24 UTC 2008
Also be careful with the optimization, for me -03 produced highly
entertaining results using pgi 7.1.4. Try compiling a pdbg version
with -O0 and see if you still get the problems.
Matt
On Jul 31, 11:23 am, Teodoro Laino <teodor... at gmail.com> wrote:
> Dear Jun,
>
> With the few information you've posted I would consider the
> possibility that you link corrupted libraries.
> Having an executable does not necessarily mean that it's gonna work!
>
> You could double-check (for example) building a PGI executable (care
> is required in picking the right
> PGI compiler version!) on the XT4.
> Or additionally run the input H2O.inp for 100-1000 MD steps and check
> that the runs (on XT4-pathscale and
> another machine of your choice) do not diverge! Within numerical
> accuracy they should be similar.
>
> Teo
>
> On 31 Jul 2008, at 12:12, Jun wrote:
>
>
>
> > 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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