[CP2K:5266] Re: Orbital Transformation in MD

[hut... at chem.uzh.ch]

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
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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