[CP2K:5266] Re: Orbital Transformation in MD

[August Melcher]

Well I'm running a 2nd generation Car-Parrinello scheme, so only one OT SCF 
corrector step is being applied at each MD step. Does this mean I am 
looking at a hardware problem? Should I take this up with the NERSC people 
who manage the hardware?

On Monday, May 12, 2014 1:38:01 AM UTC-7, jgh wrote:
>
> Hi 
>
> the big question is if this is due to increased work (meaning 
> additional SCF steps) or problems with the computer hardware 
> (probably the communication). 
> You are running an unrestricted calculation. This could cause 
> problems (in convergence) if you are having a strongly spin polarized 
> entity 
> in your water sample. But without more information ... 
>
> regards 
>
> Juerg 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie                  FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: August Melcher 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 05/12/2014 03:00AM 
> Subject: [CP2K:5266] Re: Orbital Transformation in MD 
>
> My system is a 128 water box, see input file below for the rest of the 
> details. I'm running on Edison (Cray XC30) at NERSC 
> https://www.nersc.gov/users/computational-systems/edison/ 
>
> I'm running a 2nd generation Car-Parrinello molecular dynamics scheme (
> http://pubs.acs.org/doi/abs/10.1021/ct800417q) 
>
> Starting with the same input, sometimes once the restart history is filled 
> each step stays around ~5-6s and I obtain what seems to be optimal timing. 
> Sometimes however, the timing for certain steps spikes way up (see attached 
> .ener files for details). Does anyone know why this happens and how it 
> could possibly be avoided? 
>
> &FORCE_EVAL 
>         METHOD Quickstep 
>          &DFT 
>                  UKS 
>                 WFN_RESTART_FILE_NAME 
> /global/u1/a/amelcher/restarts_data/new2CPMD/128equil2CPMD-RESTART.wfn 
>                 BASIS_SET_FILE_NAME 
> /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/GTH_BASIS_SETS 
>                 POTENTIAL_FILE_NAME 
> /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/GTH_POTENTIALS 
>                  &MGRID 
>                         NGRIDS 4 
>                          CUTOFF 320 
>                  &END MGRID 
>                  &QS 
>                          WF_INTERPOLATION ASPC 
>                          EXTRAPOLATION_ORDER 7 
>                  &END QS 
>                  &SCF 
>                          EPS_SCF 1.0E-7 
>                         EPS_SCF_HIST 1.0E-5 
>                          SCF_GUESS atomic 
>                          MAX_SCF 40 
>                         MAX_SCF_HIST 1 
>                          &OT T 
>                                 PRECONDITIONER FULL_KINETIC 
>                                 ALGORITHM IRAC 
>                                  MINIMIZER DIIS 
>                                  STEPSIZE 0.1 
>                          &END OT 
>                         &OUTER_SCF 
>                             EPS_SCF 1.0E-7 
>                             MAX_SCF 50 
>                         &END OUTER_SCF 
>                         &PRINT 
>                             &RESTART_HISTORY 
>                                 ADD_LAST NUMERIC 
>                                 BACKUP_COPIES 7 
>                                 FILENAME 
> =/global/u1/a/amelcher/newirac/128equil2CPMD-RESTART.wfn 
>                                 &EACH 
>                                     __ROOT__ 1 
>                                     MD 1 
>                                     QS_SCF 0 
>                                 &END EACH 
>                             &END RESTART_HISTORY 
>                         &END PRINT 
>                  &END SCF 
>                  &XC 
>                          &XC_FUNCTIONAL PBE 
>                          &END XC_FUNCTIONAL 
>                  &END XC 
>          &PRINT 
>          &END PRINT 
>          &END DFT 
>          &SUBSYS 
>                  &CELL 
>                          ABC 15.745248 15.745248 15.745248 
>                  &END CELL 
>                 &TOPOLOGY 
>                     COORDINATE XYZ 
>                     COORD_FILE_NAME 
> /global/u1/a/amelcher/coord_files/128water.xyz 
>                 &END TOPOLOGY 
>                 &KIND O 
>                          BASIS_SET TZV2P-GTH 
>                          POTENTIAL GTH-PBE-q6 
>                  &END KIND 
>                  &KIND H 
>                          BASIS_SET TZV2P-GTH 
>                          POTENTIAL GTH-PBE-q1 
>                  &END KIND 
>          &END SUBSYS 
> &END FORCE_EVAL 
> &GLOBAL 
>          PROJECT 128equil2CPMD 
>          RUN_TYPE MD 
>          PRINT_LEVEL LOW 
> &END GLOBAL 
> &MOTION 
>          &MD 
>                  ENSEMBLE LANGEVIN 
>                 &LANGEVIN 
>                     GAMMA 1.35E-5 
>                     NOISY_GAMMA 8.65E-5 
>                 &END LANGEVIN 
>                  STEPS 1000000 
>                  TIMESTEP 0.5 
>          &END MD 
> &END MOTION 
>
>   
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>
> [attachment "1-1.ener" removed by Jürg Hutter/at/UZH] 
> [attachment "2-1.ener" removed by Jürg Hutter/at/UZH] 
> [attachment "3-1.ener" removed by Jürg Hutter/at/UZH] 
>
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