Next:
Message 1: error -
Up:
DL_POLY Error Messages and
Previous:
DL_POLY_2 Versions 2.11 and
Contents
Index
The DL_POLY_2 Error Messages
Subsections
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
W Smith 2003-05-12
0.d0
0.d0
m in definition of n-m potential
number of PMF
constraints