[CP2K:3495] Re: CI BAND calculation
Nikita Vakula
vakul... at gmail.com
Fri Sep 16 09:53:07 UTC 2011
Thanks for your reply. I used 120 procs.
Best regards,
Nikita
2011/9/16 Teodoro Laino <teodor... at gmail.com>
> just replied. Another info: how many procs did you use in your submission ?
>
> On Sep 16, 2011, at 8:05 AM, Nikita wrote:
>
> > Hello, Teo!
> > Thanks for your prompt reply!
> >
> >> concerning the input.
> >> When I write NPROC_REP 4 and NUMBER_OF_REPLICA 5, the program
> > writes
> >> that the number of images is 5 and the number of replicas is 30
> > (?!?)
> > That's not possible. Please attach the corresponding output...
> >
> >> I'm trying to do CI NEB calculation but have a few questions
> > I sent the output on your email (there's no option to attach files in
> > google groups)
> >
> >
> *******************************************************************************
> >
> >
> *******************************************************************************
> >
> > **
> > **
> > ** ######## ### ## ## ######## Nudged Elastic Band
> > Method **
> > ** ## ## ## ## ### ## ## ## String
> > Method **
> > ** ## ## ## ## #### ## ##
> > ## **
> > ** ######## ## ## ## ## ## ## ## Number of
> > Images : 5 **
> > ** ## ## ######### ## #### ## ## Number of
> > Replicas: 30 **
> > ** ## ## ## ## ## ### ## ## Number of Procs/
> > Rep: 4 **
> > ** ######## ## ## ## ##
> > ######## **
> > ** T. Laino
> > 2009-2010 **
> >
> >
> *******************************************************************************
> >
> >
> *******************************************************************************
> >
> >
> >> (the number of processors used in calculation was 120).
> >> And the second question is how to set coordinates of images
> > correctly?
> >> I mean if I have 5 images with xyz files 1.xyz, 2.xyz, 3.xyz,
> > 4.xyz,
> >> 5.xyz: where the first and the last xyz correspond to optimized
> >> initial and final configurations, consequently, and 2,3,4
> > correspond
> >> to some intermidiate configurations, what should I write in
> > &coord
> >> section and in &replica?
> > please refer to the regtest: you can find this information in
> > them..
> >
> > I looked at this example and that's not clear what to write in coord
> > section and replica section. In this input in coord section I wrote
> > the initial configuration (the file start.xyz), and in replica section
> > I wrote coordinates of all configurations (initial, final and
> > intermediate). Am I right?
> >
> > Best regards,
> > Nikita
> >
> > On Sep 15, 11:05 am, Teodoro Laino <teodor... at gmail.com> wrote:
> >> On Sep 15, 2011, at 9:02 AM, Nikita wrote:
> >>
> >>> Dear CP2K users and developers,
> >>
> >>> I'm trying to do CI NEB calculation but have a few questions
> >>> concerning the input.
> >>> When I write NPROC_REP 4 and NUMBER_OF_REPLICA 5, the program writes
> >>> that the number of images is 5 and the number of replicas is 30 (?!?)
> >>
> >> That's not possible. Please attach the corresponding output...
> >>
> >>> (the number of processors used in calculation was 120).
> >>> And the second question is how to set coordinates of images correctly?
> >>> I mean if I have 5 images with xyz files 1.xyz, 2.xyz, 3.xyz, 4.xyz,
> >>> 5.xyz: where the first and the last xyz correspond to optimized
> >>> initial and final configurations, consequently, and 2,3,4 correspond
> >>> to some intermidiate configurations, what should I write in &coord
> >>> section and in &replica?
> >>
> >> please refer to the regtest: you can find this information in them..
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>> Below is an example of my input (in coord section I wrote coordinates
> >>> from 1.xyz, and in replica section I wrote the other coordinates)
> >>> Best regards,
> >>> Nikita
> >>
> >>> &GLOBAL
> >>> PROJECT butadiene
> >>> PRINT_LEVEL medium
> >>> RUN_TYPE BAND
> >>> WALLTIME -1
> >>> &END GLOBAL
> >>
> >>> &FORCE_EVAL
> >>> METHOD QUICKSTEP
> >>> &DFT
> >>> UKS .true.
> >>> BASIS_SET_FILE_NAME ./BASIS_MOLOPT
> >>> POTENTIAL_FILE_NAME ./POTENTIAL
> >>> CHARGE 0
> >>> MULTIPLICITY 1
> >>> &QS
> >>> EPS_DEFAULT 1.0E-12
> >>> MAP_CONSISTENT
> >>> EXTRAPOLATION PS
> >>> EXTRAPOLATION_ORDER 2
> >>> &END QS
> >>> &SCF
> >>> SCF_GUESS ATOMIC
> >>> EPS_SCF 1.0E-7
> >>> MAX_SCF 40
> >>> &OUTER_SCF
> >>> EPS_SCF 1.0E-7
> >>> MAX_SCF 20
> >>> &END
> >>> &OT
> >>> MINIMIZER CG
> >>> PRECONDITIONER FULL_ALL
> >>> ENERGY_GAP 0.001
> >>> &END
> >>> &END SCF
> >>> &XC
> >>> &XC_FUNCTIONAL PBE
> >>> &END XC_FUNCTIONAL
> >>> &END XC
> >>> &END DFT
> >>> &SUBSYS
> >>> &CELL
> >>> A 15.0000 0.00000000 0.00000000
> >>> B 0.00000000 15.000 0.00000000
> >>> C 0.00000000 0.00000000 15.0000
> >>> ALPHA_BETA_GAMMA 90.0 90.0 90.0
> >>> PERIODIC XY
> >>> &END CELL
> >>> &COORD
> >>> C 0.000000008 -1.548391596 -0.517468642
> >>> C -0.000000012 -0.733564930 0.551479348
> >>> H 0.000000018 -1.165377516 -1.539680765
> >>> H 0.000000030 -2.631675687 -0.399525215
> >>> H -0.000000011 -1.194051595 1.543703106
> >>> C 0.000000004 0.733564889 0.551479100
> >>> C 0.000000063 1.548391456 -0.517468532
> >>> H -0.000000009 1.194051658 1.543703205
> >>> H -0.000000020 2.631675808 -0.399525172
> >>> H -0.000000010 1.165377544 -1.539680891
> >>> &END COORD
> >>> &KIND H
> >>> BASIS_SET DZVP-MOLOPT-GTH-q1
> >>> POTENTIAL GTH-PBE-q1
> >>> &END
> >>> &KIND C
> >>> BASIS_SET DZVP-MOLOPT-GTH-q4
> >>> POTENTIAL GTH-PBE-q4
> >>> &END
> >>> &END SUBSYS
> >>> &END FORCE_EVAL
> >>
> >>> &MOTION
> >>> &PRINT
> >>> &VELOCITIES OFF
> >>> &END
> >>> &END
> >>> &BAND
> >>> NPROC_REP 4
> >>> BAND_TYPE CI-NEB
> >>> NUMBER_OF_REPLICA 5
> >>> K_SPRING 0.05
> >>> ROTATE_FRAMES T
> >>> &CI_NEB
> >>> NSTEPS_IT 5
> >>> &END
> >>> &OPTIMIZE_BAND
> >>> &DIIS
> >>> MAX_STEPS 200
> >>> MAX_SD_STEPS 10
> >>> &END
> >>> &END
> >>> &REPLICA
> >>> COORD_FILE_NAME ./start.xyz
> >>> &END
> >>> &REPLICA
> >>> COORD_FILE_NAME ./1.xyz
> >>> &END
> >>> &REPLICA
> >>> COORD_FILE_NAME ./2.xyz
> >>> &END
> >>> &REPLICA
> >>> COORD_FILE_NAME ./3.xyz
> >>> &END
> >>> &REPLICA
> >>> COORD_FILE_NAME ./finish.xyz
> >>> &END
> >>> &PROGRAM_RUN_INFO
> >>> &END
> >>> &CONVERGENCE_INFO
> >>> &END
> >>> &END BAND
> >>> &END MOTION
> >>
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