[CPMD-list] Energy components in PIMD

[Axel Kohlmeyer]

lukasz,

here is the NC-input that was working well for me.

btw: when using ~20 nodes (1.4GHz dual pentium III over
myrinet) the job needs 4.5s/step with NC pseudos, 3.3s/step
with ultra-soft and DUAL=6 and 5.7s/step with ultra-soft and
DUAL=8. (the ideal number of nodes were actually 21, 18 and
20, respectively, due to optimal load distribution). so
in this specific case, where there is no special gain from
using ultra-soft potentials (you don't have any tricky
or ultra-hard elements), your better off with NC potentials
anyways.

cheers,
    axel.


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
    Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
-------------- next part --------------
  OPTIMIZE WAVEFUNCTION
  RESCALE OLD VELOCITIES
&CPMD
  MOLECULAR DYNAMICS CP
  RESTART WAVEFUNCTION COORDINATES VELOCITIES ACCUMULATORS NOSEP LATEST
  REAL SPACE WFN KEEP
  TIMESTEP
    3.0
  EMASS
    400.0
  TEMPERATURE
    300.0 
  MAXCPUTIME
   85000
  RESCALE OLD VELOCITIES
  NOSE IONS MASSIVE
    300.0  180.8
  SUBTRACT COMVEL ROTVEL
    2500
  TRAJECTORY XYZ SAMPLE
    -10
  ISOLATED MOLECULE
  CENTER MOLECULE
  STORE
    1000
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
    8
  CELL ABSOLUTE
    13.0 13.0 8.0 0.0 0.0 0.0
  CUTOFF
    70.0
&END

&DFT
  FUNCTIONAL BLYP
  GC-CUTOFF
    5.D-6
&END

&ATOMS
*N_MT_BLYP.psp KLEINMAN-BYLANDER
   LMAX=P
   4
       1.480434744000      -1.261526338000       0.012486679000
      -1.428836888000      -1.263268937000       0.020030520000
      -1.482423266000       1.260607946000       0.012029901000
       1.430161665000       1.261259358000       0.004480994000
*C_MT_BLYP_1.psp KLEINMAN-BYLANDER
   LMAX=P
   20
       2.764321879000       1.617573818000      -0.000125061000
       3.855614684000       0.719804456000      -0.000057419000
       3.883340408000      -0.678014026000       0.004378686000
       2.816852951000      -1.603192445000       0.010125751000
       2.919542448000      -3.046779447000       0.014515219000
       1.637225743000      -3.547145051000       0.019451505000
       0.739381956000      -2.412298909000       0.018118048000
      -0.677939805000      -2.411241253000       0.021787063000
      -1.565841060000      -3.552172948000       0.027767194000
      -2.851571375000      -3.063067365000       0.029521295000
      -2.763080194000      -1.618905630000       0.024634604000
      -3.853925457000      -0.720052370000       0.024562307000
      -3.883570717000       0.678208069000       0.020129751000
      -2.818027537000       1.604764172000       0.014380689000
      -2.917826697000       3.049092800000       0.009981340000
      -1.634343765000       3.546387751000       0.005051935000
      -0.738698022000       2.409860388000       0.006396510000
       0.678687181000       2.408624576000       0.002727905000
       1.566148163000       3.550017372000      -0.003252572000
       2.852089024000       3.061544408000      -0.005009259000
*H_MT_BLYP.psp KLEINMAN-BYLANDER
   LMAX=S
   14
       4.829896620000       1.209449328000      -0.004160981000
       4.874865030000      -1.131837359000       0.003273118000
       3.847285348000      -3.609138791000       0.013924943000
       1.339951403000      -4.589537686000       0.023583475000
      -1.257219301000      -4.591087509000       0.030318008000
      -3.775889801000      -3.630740840000       0.033747037000
      -4.828126595000      -1.209793447000       0.028665970000
      -4.875902354000       1.130204086000       0.021243303000
      -3.843471723000       3.614955577000       0.010554882000
      -1.334243713000       4.588096584000       0.000914849000
       1.257025926000       4.588704910000      -0.005801358000
       3.776400021000       3.629099090000      -0.009234599000
       1.216317908000      -0.004972921000       0.009118666000
      -1.218997172000       0.003787130000       0.015400566000
&END