[CP2K-user] [CP2K:13369] Problem with geometry optimization using LS_SCF
Torstein Fjermestad
tfjer... at gmail.com
Mon May 25 11:45:51 UTC 2020
Dear Thomas,
Thanks for your fast reply.
I did not restart the Hessian matrix in test 3.
The LS_SCF section with all default made explicit, you can see here:
The complete input file is attached.
Thanks
Regards,
Torstein
&LS_SCF
LS_DIIS F
INI_DIIS 2
MAX_DIIS 4
NMIXING 2
EPS_DIIS 1.0000000000000001E-01
MAX_SCF 20
EPS_SCF 9.9999999999999995E-08
MIXING_FRACTION 4.5000000000000001E-01
EPS_FILTER 9.9999999999999995E-08
EPS_LANCZOS 1.0000000000000000E-03
MAX_ITER_LANCZOS 128
MU -1.0000000000000001E-01
FIXED_MU F
EXTRAPOLATION_ORDER 4
S_PRECONDITIONER ATOMIC
PURIFICATION_METHOD SIGN_MATRIX
DYNAMIC_THRESHOLD F
NON_MONOTONIC T
MATRIX_CLUSTER_TYPE ATOMIC
SINGLE_PRECISION_MATRICES F
RESTART_WRITE F
RESTART_READ F
S_INVERSION SIGN_SQRT
SIGN_SQRT_ORDER 3
REPORT_ALL_SPARSITIES T
PERFORM_MU_SCAN F
CHECK_S_INV F
&END LS_SCF
mandag 25. mai 2020 12.58.48 UTC+2 skrev tkuehne følgende:
>
> Dear Torstein,
>
> apparently you are not exploiting the WF guess in your LS_SCF run, as you
> have guessed.
> Without an input I can only speculate, but by default EXTRAPOLATION_ORDER
> is 4 within
> LS_SCF and 3 for all other methods. Regarding test 3, did you also restart
> the Hessian matrix?
>
> Cheers,
> Thomas
>
> Am 25.05.2020 um 12:34 schrieb Torstein Fjermestad <tf... at gmail.com
> <javascript:>>:
>
> Dear all,
>
> First some background for my question:
> I got computing hours on a cluster with GPUs. I did some tests with single
> point calculations, and I found that linear scaling SCF ran about 5 times
> faster than "normal" SCF for my system on that cluster. The total energy
> between SCF and LS_SCF differed only by about 0.04 kJ mol-1; and I
> therefore found the results encouraging.
>
> I then went on to compare LS_SCF and "normal" SCF for geometry
> optimizations on a machine without GPUs. I did three tests:
> Test 1: Single point calculation
> Test 2: Geometry optimization starting from the geometry in Test 1
> Test 3: Geometry optimization starting from the optimized geometry in Test
> 2
>
> I used the following keywords in the LS_SCF section.
>
> &LS_SCF
> EPS_FILTER 1.0E-7
> EPS_SCF 1.0E-7
> &END
>
> At the beginning of the attached output files the complete input is
> echoed.
>
> I now describe the results of the tests.
>
> Test 1: Single point calculation. The total energy differs by 0.05 kJ mol-1
>
> entry
>
> Total energy/ Ha
>
> wall time / s
>
> LS_SCF?
>
> 1
>
> -3499.00767
>
> 309
>
> yes
>
> 2
>
> -3499.00768
>
> 380
>
> no
>
>
> Test 2: Geometry optimization starting from the geometry in Test 1.
> SCF_GUESS ATOMIC is used
>
> entry
>
> Total energy, first geom / Ha
>
> max. grad of first step
>
> # geometry steps
>
> Total energy, optim geom / Ha
>
> wall time, s
>
> wall time / geom. step, s
>
> LS_SCF?
>
> 1
>
> -3499.00767
>
> 0.03493
>
> 54
>
> Did not converge within the requested wall time
>
> 7260 a
>
> 134
>
> yes
>
> 2
>
> -3499.00769
>
> 0.03613
>
> 123
>
> -3499.11153
>
> 4386
>
> 36
>
> no
> a Requested wall time in submit script
>
> In Test 2, the wall time per geometry step is much longer when LS_SCF is
> used than when "normal" SCF is used. This is in spite of Test 1 showing
> that LS_SCF is notably faster for a single point calculation.
> Am I doing something wrong here?
> Is the start guess of the wavefunction at each geometry step perhaps not
> adequate in the case of LS_SCF?
> How should I change the LS_SCF parameters in order to improve the
> calculation?
>
> Test 3: Re-optimization of the optimized structure in Test 2 (entry 2). SCF_GUESS
> ATOMIC is used
>
>
> entry
>
> Total energy, first geom / Ha
>
> max.grad of first step
>
> # geometry steps
>
> Total energy, optim geom / Ha
>
> wall time
>
> wall time / geom step
>
> LS_SCF?
>
> 1
>
> -3499.11150
>
> 0.00016
>
> 1
>
> -3499.11153
>
> 396
>
> 396
>
> no
>
> 2
>
> -3499.11147
>
> 0.00183
>
> 19
>
> Did not converge within the requested wall time
>
> 7260a
>
> 382
>
> yes
> a Requested wall time in submit script
>
> Not unexpectedly, in Test 3, the geometry optimization with "normal" SCF
> converges after 1 geometry step.
> However, the geometry optimization with LS_SCF did not converge within two
> hours and took only 19 geometry steps.
> I see that the max. gradient of the first geometry step is much higher in
> the case of LS_SCF than in the case of "normal" SCF.
> Are there some LS_SCF parameters I should adjust to check if the gradient
> has converged?
>
> I would really appreciate help in this matter, because in the current
> situation, I am not able to use LS_SCF for geometry optimizations.
>
> Thanks and regards,
> Torstein Fjermestad
>
>
>
>
>
>
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
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