RESTRAINT option

Sandeep Kumar Reddy kuma... at gmail.com
Fri Nov 18 18:16:21 CET 2011


Dear all,
            I am trying to calculate free energy using umbrella sampling.
When i am using restraint option,  after wave function optimazation, it is
terminating with following error.


 *** SCF run converged in     45 steps ***


  Electronic density on regular grids:        -24.0000073560
-0.0000073560
  Core density on regular grids:               24.0000000488
0.0000000488
  Total charge density on r-space grids:       -0.0000073072
  Total charge density g-space grids:          -0.0000073072

  Overlap energy of the core charge distribution:
0.00000019007040
  Self energy of the core charge distribution:
-141.33094186512190
  Core Hamiltonian energy:
40.50915002552838
  Hartree energy:
58.68463253766369
  Exchange-correlation energy:
-12.74086812588142
  Dispersion energy:
-0.00168560914124

  Total energy:
-54.87971284688209

  outer SCF iter =    1 RMS gradient =   0.35E-05 energy =
-54.8797128469
  outer SCF loop converged in   1 iterations or    1 steps



 MULLIKEN POPULATION ANALYSIS

 # Atom  Element  Kind  Atomic population                Net charge
      1     C        1           3.733008                  0.266992
      2     O        2           6.308038                 -0.308038
      3     H        3           0.718305                  0.281695
      4     O        2           6.277961                 -0.277961
      5     O        2           6.233339                 -0.233339
      6     H        3           0.729348                  0.270652
 # Total charge                 24.000000                  0.000000


  Electronic density on regular grids:        -24.0000073560
-0.0000073560
  Core density on regular grids:               24.0000000488
0.0000000488
  Total charge density on r-space grids:       -0.0000073072
  Total charge density g-space grids:          -0.0000073072

rank 0 in job 1  kamadhenu.intranet.jncasr.ac.in_36566   caused collective
abort of all ranks
  exit status of rank 0: return code 174


forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
cp2k.popt          00000000009EFBB7  Unknown               Unknown  Unknown
cp2k.popt          00000000004CD495  Unknown               Unknown  Unknown
cp2k.popt          000000000065D7C8  Unknown               Unknown  Unknown
cp2k.popt          000000000065CB72  Unknown               Unknown  Unknown
cp2k.popt          000000000040CDA6  Unknown               Unknown  Unknown
cp2k.popt          000000000040B750  Unknown               Unknown  Unknown
cp2k.popt          000000000040A50F  Unknown               Unknown  Unknown
cp2k.popt          00000000004092C2  Unknown               Unknown  Unknown
libc.so.6          00000035FF01D8B4  Unknown               Unknown  Unknown
cp2k.popt          00000000004091E9  Unknown               Unknown  Unknown


*Input file : *


  &FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL
    CHARGE = 0
    &MGRID
      CUTOFF 200
      NGRIDS 5
      REL_CUTOFF 40
    &END MGRID
     &QS
       METHOD GPW
       EPS_DEFAULT 1.0E-10
     &END QS
     &SCF
       SCF_GUESS RESTART
       EPS_SCF 1.0E-5
       MAX_SCF 1000
#       MIXING 0.3
       &OUTER_SCF
          EPS_SCF 1.0E-3
          MAX_SCF 50
       &END
    &OT
          MINIMIZER CG
          PRECONDITIONER FULL_ALL
          ENERGY_GAP 0.001
          STEPSIZE 0.05
       &END

    &END SCF
    &XC
     &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD2
            REFERENCE_FUNCTIONAL BLYP
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
       &XC_GRID
        XC_SMOOTH_RHO NN50
        XC_DERIV SPLINE2
      &END
   &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 10.0  10.0 10.0
      PERIODIC NONE
    &END CELL

    &COORD
     @INCLUDE coor.xyz
    &END COORD

     &KIND O
      BASIS_SET TZV2P-MOLOPT-GTH-q6
      POTENTIAL GTH-BLYP-q6
    &END KIND

    &KIND C
      BASIS_SET TZV2P-MOLOPT-GTH-q4
      POTENTIAL GTH-BLYP-q4
    &END KIND

    &KIND H
      BASIS_SET TZV2P-MOLOPT-GTH-q1
      POTENTIAL GTH-BLYP-q1
      MASS 2.016
    &END KIND

    &COLVAR
      &DISTANCE
        ATOMS  4  3
      &END
      &PRINT
        &PROGRAM_RUN_INFO ON
          &EACH
            MD  1
          &END
        &END PROGRAM_RUN_INFO
      &END PRINT
    &END

  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PROJECT OUT-CA-AS
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL

&MOTION
  &CONSTRAINT
    &CONSTRAINT_INFO
      &EACH
        MD 1
      &END
    &END
    &COLLECTIVE
      COLVAR 1
      MOLECULE 1
      TARGET 1.2
      &RESTRAINT
        K [kcalmol] 10.0
      &END
    &END
  &END
  &PRINT
    &VELOCITIES
      &EACH
        MD 1
      &END
    &END
    &FORCES
      &EACH
        MD 1
      &END
    &END
  &END
  &MD
    ENSEMBLE NVT
    STEPS 4000
    TIMESTEP 0.5
    TEMPERATURE 298.15
    &THERMOSTAT
      TYPE CSVR
      &CSVR
        TIMECON [fs] 20.
      &END
    &END THERMOSTAT
  &END MD
&END MOTION

-----------------------

With out restraint option, MD is running with out any error. I tried many
times changing options, but it didn't work.
Can anybody help me ?

Thanks in advance.

Regards,
Sandeep
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