Contents   Index

DL_POLY Error Messages and User Action

Subsections

• • Introduction
    • DL_POLY_2 Versions 2.10 and Earlier
    • DL_POLY_2 Versions 2.11 and Later
  • The DL_POLY_2 Error Messages
    • Message 1: error - PVM_NODES unset
    • Message 2: error - machine not a hypercube
    • Message 3: error - unknown directive found in CONTROL file
    • Message 4: error - unknown directive found in FIELD file
    • Message 5: error - unknown energy unit requested
    • Message 6: error - energy unit not specified
    • Message 7: error - energy unit respecified
    • Message 8: error - time step not specified
    • Message 10: error - too many molecule types specified
    • Message 11: error - duplicate molecule directive in FIELD file
    • Message 12: error - unknown molecule directive in FIELD file
    • Message 13: error - molecule species not specified
    • Message 14: error - too many unique atom types specified
    • Message 15: error - duplicate pair potential specified
    • Message 16: error - strange exit from FIELD file processing
    • Message 17: error - strange exit from CONTROL file processing
    • Message 18: error - duplicate 3-body potential specified
    • Message 19: error - duplicate 4-body potential specified
    • Message 20: error - too many molecule sites specified
    • Message 22: error - unsuitable radial increment in TABLE file
    • Message 23: error - incompatible FIELD and TABLE file potentials
    • Message 24: error - end of file encountered in TABLE file
    • Message 25: error - wrong atom type found in CONFIG file
    • Message 30: error - too many chemical bonds specified
    • Message 31: error - too many chemical bonds in system
    • Message 32: error - integer array memory allocation failure
    • Message 33: error - real array memory allocation failure
    • Message 34: error - character array memory allocation failure
    • Message 35: error - logical array memory allocation failure
    • Message 40: error - too many bond constraints specified
    • Message 41: error - too many bond constraints in system
    • Message 42: error - transfer buffer too small in merge1
    • Message 45: error - too many atoms in CONFIG file
    • Message 46: ewlbuf array too small in ewald1
    • Message 47: error - transfer buffer too small in merge
    • Message 48: error - transfer buffer too small in fortab
    • Message 49: error - frozen core-shell unit specified
    • Message 50: error - too many bond angles specified
    • Message 51: error - too many bond angles in system
    • Message 52: error - end of FIELD file encountered
    • Message 53: error - end of CONTROL file encountered
    • Message 55: error - end of CONFIG file encountered
    • Message 57: error - too many core-shell units specified
    • Message 59: error - too many core-shell units in system
    • Message 60: error - too many dihedral angles specified
    • Message 61: error - too many dihedral angles in system
    • Message 62: error - too many tethered atoms specified
    • Message 63: error - too many tethered atoms in system
    • Message 65: error - too many excluded pairs specified
    • Message 66: error - incorrect boundary condition for HK ewald
    • Message 67: error - incorrect boundary condition in thbfrc
    • Message 69: error - too many link cells required in thbfrc
    • Message 70: error - constraint bond quench failure
    • Message 71: error - too many metal potentials specified
    • Message 73: error - too many inversion potentials specified
    • Message 75: error - too many atoms in specified system
    • Message 77: error - too many inversion potentials in system
    • Message 79: error - incorrect boundary condition in fbpfrc
    • Message 80: error - too many pair potentials specified
    • Message 81: error - unidentified atom in pair potential list
    • Message 82: error - calculated pair potential index too large
    • Message 83: error - too many three body potentials specified
    • Message 84: error - unidentified atom in 3-body potential list
    • Message 85: error - required velocities not in CONFIG file
    • Message 86: error - calculated 3-body potential index too large
    • Message 87: error - too many link cells required in fbpfrc
    • Message 89: error - too many four body potentials specified
    • Message 90: error - system total electric charge nonzero
    • Message 91: error - unidentified atom in 4-body potential list
    • Message 93: error - cannot use shell model with rigid molecules
    • Message 95: error - potential cutoff exceeds half cell width
    • Message 97: error - cannot use shell model with neutral groups
    • Message 99: error - cannot use shell model with constraints
    • Message 100: error - forces working arrays too small
    • Message 101: error - calculated 4-body potential index too large
    • Message 102: error - parameter mxproc exceeded in shake arrays
    • Message 103: error - parameter mxlshp exceeded in shake arrays
    • Message 105: error - shake algorithm failed to converge
    • Message 106: error - neighbour list array too small in parlink
    • Message 107: error - neighbour list array too small in parlinkneu
    • Message 108: error - neighbour list array too small in parneulst
    • Message 109: error - neighbour list array too small in parlst_nsq
    • Message 110: error - neighbour list array too small in parlst
    • Message 112: error - vertest array too small
    • Message 120: error - invalid determinant in matrix inversion
    • Message 130: error - incorrect octahedral boundary condition
    • Message 135: error - incorrect hexagonal prism boundary condition
    • Message 140: error - incorrect dodecahedral boundary condition
    • Message 145: error - no van der waals potentials defined
    • Message 150: error - unknown van der waals potential selected
    • Message 151: error - unknown metal potential selected
    • Message 153: error - metals not permitted with multiple timestep
    • Message 160: error - unaccounted for atoms in exclude list
    • Message 170: error - too many variables for statistic array
    • Message 180: error - Ewald sum requested in non-periodic system
    • Message 185: error - too many reciprocal space vectors
    • Message 186: error - transfer buffer array too small in sysgen
    • Message 190: error - buffer array too small in splice
    • Message 200: error - rdf buffer array too small in revive
    • Message 220: error - too many neutral groups in system
    • Message 230: error - neutral groups improperly arranged
    • Message 250: error - Ewald sum requested with neutral groups
    • Message 260: error - parameter mxexcl exceeded in excludeneu routine
    • Message 300: error - incorrect boundary condition in parlink
    • Message 301: error - too many rigid body types
    • Message 302: error - too many sites in rigid body
    • Message 303: error - too many rigid bodies specified
    • Message 304: error - too many rigid body sites in system
    • Message 305: error - box size too small for link cells
    • Message 306: error - failed to find principal axis system
    • Message 310: error - quaternion setup failed
    • Message 320: error - site in multiple rigid bodies
    • Message 321: error - quaternion integrator failed
    • Message 330: error - mxewld parameter incorrect
    • Message 331: error - mxhke parameter incorrect
    • Message 332: error - mxhko parameter too small
    • Message 340: error - invalid integration option requested
    • Message 350: error - too few degrees of freedom
    • Message 360: error - frozen atom found in rigid body
    • Message 380: error - simulation temperature not specified
    • Message 381: error - simulation timestep not specified
    • Message 382: error - simulation cutoff not specified
    • Message 383: error - simulation forces option not specified
    • Message 384: error - verlet strip width not specified
    • Message 385: error - primary cutoff not specified
    • Message 386: error - primary cutoff larger than rcut
    • Message 387: error - system pressure not specified
    • Message 388: error - npt incompatible with multiple timestep
    • Message 389: number of pimd beads not specified in field file
    • Message 390: error - npt ensemble requested in non-periodic system
    • Message 391: incorrect number of pimd beads in config file
    • Message 392: error - too many link cells requested
    • Message 394: error - minimum image arrays exceeded
    • Message 396: error - interpolation array exceeded
    • Message 398: error - cutoff too small for rprim and delr
    • Message 400: error - rvdw greater than cutoff
    • Message 402: error - van der waals cutoff unset
    • Message 410: error - cell not consistent with image convention
    • Message 412: error - mxxdf parameter too small for shake routine
    • Message 414: error - conflicting ensemble options in CONTROL file
    • Message 416: error - conflicting force options in CONTROL file
    • Message 418: error - bond vector work arrays too small in bndfrc
    • Message 419: error - bond vector work arrays too small in angfrc
    • Message 420: error - bond vector work arrays too small in tethfrc
    • Message 421: error - bond vector work arrays too small in dihfrc
    • Message 422: error - all-pairs must use multiple timestep
    • Message 423: error - bond vector work arrays too small in shlfrc
    • Message 424: error - electrostatics incorrect for all-pairs
    • Message 425: error - transfer buffer array too small in shlmerge
    • Message 426: error - neutral groups not permitted with all-pairs
    • Message 427: error - bond vector work arrays too small in invfrc
    • Message 430: error - integration routine not available
    • Message 432: error - intlist failed to assign constraints
    • Message 433: error - specify rcut before the Ewald sum precision
    • Message 434: error - illegal entry into STRESS related routine
    • Message 436: error - unrecognised ensemble
    • Message 438: error - PMF constraints failed to converge
    • Message 440: error - undefined angular potential
    • Message 442: error - undefined three body potential
    • Message 443: error - undefined four body potential
    • Message 444: error - undefined bond potential
    • Message 446: error - undefined electrostatic key in dihfrc
    • Message 448: error - undefined dihedral potential
    • Message 449: error - undefined inversion potential
    • Message 450: error - undefined tethering potential
    • Message 451: error - three body potential cutoff undefined
    • Message 452: error - undefined pair potential
    • Message 453: error - four body potential cutoff undefined
    • Message 454: error - undefined external field
    • Message 456: error - core and shell in same rigid unit
    • Message 458: error - too many PMF constraints - param. mspmf too small
    • Message 460: error - too many PMF sites - parameter mxspmf too small
    • Message 462: error - PMF UNIT record expected
    • Message 464: error - thermostat time constant must be > 0.d0
    • Message 466: error - barostat time constant must be > 0.d0
    • Message 468: error - r0 too large for snm potential with current cutoff
    • Message 470: error - n<m in definition of n-m potential
    • Message 474: error - mxxdf too small in parlst subroutine
    • Message 475: error - mxxdf too small in parlst_nsq subroutine
    • Message 476: error - mxxdf too small in parneulst subroutine
    • Message 477: error - mxxdf too small in prneulst subroutine
    • Message 478: error - mxxdf too small in forcesneu subroutine
    • Message 479: error - mxxdf too small in multipleneu subroutine
    • Message 484: error - only one potential of mean force permitted
    • Message 486: error - HK real space screening function cutoff violation
    • Message 487: error - HK recip space screening function cutoff violation
    • Message 488: error - HK lattice control parameter set too large
    • Message 490: error - PMF parameter mxpmf too small in passpmf
    • Message 492: error - parameter mxcons < number of PMF constraints
    • Message 494: error in csend: pvmfinitsend
    • Message 496: error in csend: pvmfpack
    • Message 498: error in csend: pvmfsend
    • Message 500: error in crecv: pvmfrecv
    • Message 502: error in crecv: pvmfunpack
    • Message 504: error - cutoff too large for TABLE file
    • Message 506: error - work arrays too small for quaternion integration
    • Message 508: error - rigid bodies not permitted with RESPA algorithm
    • Message 510: error - structure optimiser not permitted with RESPA
    • Message 513: error - SPME not available for given boundary conditions
    • Message 514: error - SPME routines have not been compiled in