forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11387 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
889bae9bf8
commit
677b11428e
|
@ -71,7 +71,7 @@ Self-explanatory. Check the input script or data file.
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E: Pair dipole/long requires atom attributes q, mu, torque
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UNDOCUMENTED
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The atom style defined does not have these attributes.
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E: Cannot (yet) use 'electron' units with dipoles
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@ -76,11 +76,11 @@ Self-explanatory.
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W: Using largest cut-off for lj/long/dipole/long long long
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UNDOCUMENTED
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Self-explanatory.
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E: Cut-offs missing in pair_style lj/long/dipole/long
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UNDOCUMENTED
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Self-explanatory.
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E: Coulombic cut not supported in pair_style lj/long/dipole/long
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@ -88,7 +88,7 @@ Must use long-range Coulombic interactions.
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E: Only one cut-off allowed when requesting all long
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UNDOCUMENTED
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Self-explanatory.
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E: Incorrect args for pair coefficients
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@ -51,42 +51,20 @@ class PairSWGPU : public PairSW {
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E: Insufficient memory on accelerator
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UNDOCUMENTED
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There is insufficient memory on one of the devices specified for the gpu
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package
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E: Pair style sw/gpu requires atom IDs
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UNDOCUMENTED
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This is a requirement to use this potential.
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E: Pair style sw/gpu requires newton pair off
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UNDOCUMENTED
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See the newton command. This is a restriction to use this potential.
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E: All pair coeffs are not set
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UNDOCUMENTED
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U: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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U: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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U: No matching element in ADP potential file
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The ADP potential file does not contain elements that match the
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requested elements.
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U: Cannot open ADP potential file %s
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The specified ADP potential file cannot be opened. Check that the
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path and name are correct.
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U: Incorrect element names in ADP potential file
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The element names in the ADP file do not match those requested.
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All pair coefficients must be set in the data file or by the
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pair_coeff command before running a simulation.
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*/
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@ -381,7 +381,7 @@ void PairKIM::init_style()
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// This is called for each "run ...", "minimize ...", etc. read from input
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if (domain->dimension != 3)
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error->all(FLERR,"PairKIM only works with 3D problems.");
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error->all(FLERR,"PairKIM only works with 3D problems");
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// set lmps_* bool flags
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set_lmps_flags();
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@ -979,7 +979,7 @@ void PairKIM::set_kim_model_has_flags()
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// get KIM API object representing the KIM Model only
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kimerror = mdl.model_info(kim_modelname);
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kim_error(__LINE__,"KIM initialization failed.", kimerror);
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kim_error(__LINE__,"KIM initialization failed", kimerror);
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// determine if the KIM Model can compute the total energy
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mdl.get_index((char*) "energy", &kimerror);
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@ -1007,7 +1007,7 @@ void PairKIM::set_kim_model_has_flags()
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kim_model_has_particleVirial = (kimerror == KIM_STATUS_OK);
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mdl.get_index((char*) "process_dEdr", &kimerror);
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kim_model_has_particleVirial = kim_model_has_particleVirial ||
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(kimerror == KIM_STATUS_OK);
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(kimerror == KIM_STATUS_OK)<;
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if (!kim_model_has_particleVirial)
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error->warning(FLERR,"KIM Model does not provide `particleVirial'; "
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"virial per atom will be zero");
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@ -1025,7 +1025,7 @@ void PairKIM::write_descriptor(char** test_descriptor_string)
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{
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// allocate memory
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if (*test_descriptor_string != 0)
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error->all(FLERR, "test_descriptor_string already allocated.");
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error->all(FLERR, "test_descriptor_string already allocated");
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// assuming 75 lines at 100 characters each (should be plenty)
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*test_descriptor_string = new char[100*75];
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// initialize
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@ -170,7 +170,7 @@ E: Invalid args for non-hybrid pair coefficients
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E: PairKIM only works with 3D problems.
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UNDOCUMENTED
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This is a current limitation.
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E: All pair coeffs are not set
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@ -207,21 +207,8 @@ W: KIM Model does not provide `particleVirial'; virial per atom will be zero
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Self-explanatory.
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E: test_descriptor_string already allocated.
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E: Test_descriptor_string already allocated.
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UNDOCUMENTED
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U: PairKIM only works with 3D problems
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The KIM API does not explicitly support anything other than 3D problems
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U: Internal KIM error
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Self-explanatory. Check the output and kim.log file for more details.
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U: test_descriptor_string already allocated
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This should not happen. It likely indicates a bug in the pair_kim
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implementation.
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This is an internal error. Contact the developers.
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*/
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@ -80,7 +80,7 @@ command-line option when running LAMMPS to see the offending line.
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W: Using largest cutoff for lj/long/coul/long
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UNDOCUMENTED
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Self-explanatory.
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E: Cutoffs missing in pair_style lj/long/coul/long
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@ -100,7 +100,7 @@ Self-explanatory. Check the input script or data file.
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E: Invoking coulombic in pair style lj/coul requires atom attribute q
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UNDOCUMENTED
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The atom style defined does not have this attribute.
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E: Pair style requires a KSpace style
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@ -327,7 +327,7 @@ large a timestep, etc.
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E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems
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UNDOCUMENTED
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This option is not yet supported.
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E: Cannot (yet) use kspace_modify diff ad with compute group/group
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@ -515,6 +515,12 @@ E: Out of range atoms - cannot compute PPPMDisp
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UNDOCUMENTED
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U: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s
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UNDOCUMENTED
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@ -237,7 +237,8 @@ requested accuracy.
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E: PPPM order has been reduced to 0
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UNDOCUMENTED
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The auto-adjust of the order failed. You will need to
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set the grid size and order directly via kspace_modify.
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E: KSpace accuracy must be > 0
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@ -245,7 +246,8 @@ The kspace accuracy designated in the input must be greater than zero.
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E: Cannot compute PPPM G
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UNDOCUMENTED
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The Ewald factor could not be computed for the current choice of
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grid size, cutoff, accuracy.
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E: Out of range atoms - cannot compute PPPM
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@ -265,6 +267,6 @@ large a timestep, etc.
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E: Cannot (yet) use K-space slab correction with compute group/group
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UNDOCUMENTED
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This option is not yet supported.
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*/
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@ -323,7 +323,7 @@ void PairComb3::read_lib()
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FILE *fp = fopen("lib.comb3","r");
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if (fp == NULL) {
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char str[128];
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sprintf(str,"Cannot open COMB3 C library file \n");
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sprintf(str,"Cannot open COMB3 C library file");
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error->one(FLERR,str);
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}
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@ -2648,9 +2648,9 @@ void PairComb3::tables()
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rvdw[1][inty] = params[iparam_ij].vsig * 0.950;
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// radius check: outter radius vs. sigma
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// radius check: outer radius vs. sigma
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if( rvdw[0][inty] > rvdw[1][inty] )
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error->all(FLERR,"Error in vdw spline: inner radius > outter radius");
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error->all(FLERR,"Error in vdw spline: inner radius > outer radius");
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rrc[0] = rvdw[1][inty];
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@ -282,36 +282,40 @@ Self-explanatory. Check the input script or data file.
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E: Pair style COMB3 requires atom IDs
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UNDOCUMENTED
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This is a requirement to use this potential.
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E: Pair style COMB3 requires newton pair on
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UNDOCUMENTED
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See the newton command. This is a restriction to use the COMB3
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potential.
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E: Pair style COMB3 requires atom attribute q
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UNDOCUMENTED
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The atom style defined does not have this attribute.
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E: All pair coeffs are not set
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All pair coefficients must be set in the data file or by the
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pair_coeff command before running a simulation.
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E: Cannot open COMB3 C library file \n
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E: Cannot open COMB3 C library file
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UNDOCUMENTED
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The extra lib.comb3 file for carbon cannot be opened. Check that it
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exists.
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E: Cannot open COMB3 potential file %s
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UNDOCUMENTED
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The specified COMB potential file cannot be opened. Check that the
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path and name are correct.
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E: Incorrect format in COMB3 potential file
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UNDOCUMENTED
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Incorrect number of words per line in the potential file.
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E: Illegal COMB3 parameter
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UNDOCUMENTED
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One or more of the coefficients defined in the potential file is
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invalid.
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E: Potential file has duplicate entry
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@ -329,48 +333,8 @@ There are too many neighbors of a single atom. Use the neigh_modify
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command to increase the max number of neighbors allowed for one atom.
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You may also want to boost the page size.
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E: Error in vdw spline: inner radius > outter radius
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UNDOCUMENTED
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U: Pair style COMB requires atom IDs
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This is a requirement to use the AIREBO potential.
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U: Pair style COMB requires newton pair on
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See the newton command. This is a restriction to use the COMB
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potential.
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U: Pair style COMB requires atom attribute q
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E: Error in vdw spline: inner radius > outer radius
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Self-explanatory.
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U: Cannot open COMB potential file %s
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The specified COMB potential file cannot be opened. Check that the
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path and name are correct.
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U: Incorrect format in COMB potential file
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Incorrect number of words per line in the potential file.
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U: Illegal COMB parameter
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One or more of the coefficients defined in the potential file is
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invalid.
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U: Pair COMB charge %.10f with force %.10f hit min barrier
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Something is possibly wrong with your model.
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U: Pair COMB charge %.10f with force %.10f hit max barrier
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Something is possibly wrong with your model.
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*/
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@ -177,107 +177,31 @@ command-line option when running LAMMPS to see the offending line.
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E: Incorrect args for pair coefficients
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UNDOCUMENTED
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Self-explanatory. Check the input script or data file.
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E: Pair style LCBOP requires atom IDs
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UNDOCUMENTED
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This is a requirement to use the LCBOP potential.
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E: Pair style LCBOP requires newton pair on
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UNDOCUMENTED
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See the newton command. This is a restriction to use the Tersoff
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potential.
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E: All pair coeffs are not set
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UNDOCUMENTED
|
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All pair coefficients must be set in the data file or by the
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pair_coeff command before running a simulation.
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E: Neighbor list overflow, boost neigh_modify one
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UNDOCUMENTED
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There are too many neighbors of a single atom. Use the neigh_modify
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command to increase the max number of neighbors allowed for one atom.
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You may also want to boost the page size.
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E: Cannot open LCBOP potential file %s
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UNDOCUMENTED
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U: Variable name for thermo every does not exist
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Self-explanatory.
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U: Variable for thermo every is invalid style
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Only equal-style variables can be used.
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U: Variable name for dump every does not exist
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Self-explanatory.
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U: Variable for dump every is invalid style
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Only equal-style variables can be used.
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U: Variable name for restart does not exist
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Self-explanatory.
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U: Variable for restart is invalid style
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Only equal-style variables can be used.
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U: Dump every variable returned a bad timestep
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The variable must return a timestep greater than the current timestep.
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U: Restart variable returned a bad timestep
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The variable must return a timestep greater than the current timestep.
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U: Thermo every variable returned a bad timestep
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The variable must return a timestep greater than the current timestep.
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U: Reuse of dump ID
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A dump ID cannot be used twice.
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U: Could not find dump group ID
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A group ID used in the dump command does not exist.
|
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U: Invalid dump frequency
|
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|
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Dump frequency must be 1 or greater.
|
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U: Invalid dump style
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|
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The choice of dump style is unknown.
|
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U: Cound not find dump_modify ID
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|
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Self-explanatory.
|
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U: Could not find undump ID
|
||||
|
||||
A dump ID used in the undump command does not exist.
|
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U: Thermo_style command before simulation box is defined
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The thermo_style command cannot be used before a read_data,
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read_restart, or create_box command.
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U: New thermo_style command, previous thermo_modify settings will be lost
|
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|
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If a thermo_style command is used after a thermo_modify command, the
|
||||
settings changed by the thermo_modify command will be reset to their
|
||||
default values. This is because the thermo_modify commmand acts on
|
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the currently defined thermo style, and a thermo_style command creates
|
||||
a new style.
|
||||
|
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U: Both restart files must have '%' or neither
|
||||
|
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UNDOCUMENTED
|
||||
|
||||
U: Both restart files must use MPI-IO or neither
|
||||
|
||||
UNDOCUMENTED
|
||||
The specified LCBOP potential file cannot be opened. Check that the
|
||||
path and name are correct.
|
||||
|
||||
*/
|
||||
|
|
|
@ -77,11 +77,11 @@ Self-explanatory. Check the input script or data file.
|
|||
|
||||
E: Pair style nb3b/harmonic requires atom IDs
|
||||
|
||||
UNDOCUMENTED
|
||||
This is a requirement to use this potential.
|
||||
|
||||
E: Pair style nb3b/harmonic requires newton pair on
|
||||
|
||||
UNDOCUMENTED
|
||||
See the newton command. This is a restriction to use this potential.
|
||||
|
||||
E: All pair coeffs are not set
|
||||
|
||||
|
@ -90,15 +90,17 @@ pair_coeff command before running a simulation.
|
|||
|
||||
E: Cannot open nb3b/harmonic potential file %s
|
||||
|
||||
UNDOCUMENTED
|
||||
The specified potential file cannot be opened. Check that the path
|
||||
and name are correct.
|
||||
|
||||
E: Incorrect format in nb3b/harmonic potential file
|
||||
|
||||
UNDOCUMENTED
|
||||
Incorrect number of words per line in the potential file.
|
||||
|
||||
E: Illegal nb3b/harmonic parameter
|
||||
|
||||
UNDOCUMENTED
|
||||
One or more of the coefficients defined in the potential file is
|
||||
invalid.
|
||||
|
||||
E: Potential file has duplicate entry
|
||||
|
||||
|
@ -110,45 +112,4 @@ E: Potential file is missing an entry
|
|||
The potential file for a SW or Tersoff potential does not have a
|
||||
needed entry.
|
||||
|
||||
U: Pair style COMB requires atom IDs
|
||||
|
||||
This is a requirement to use the AIREBO potential.
|
||||
|
||||
U: Pair style COMB requires newton pair on
|
||||
|
||||
See the newton command. This is a restriction to use the COMB
|
||||
potential.
|
||||
|
||||
U: Pair style COMB requires atom attribute q
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
U: Cannot open COMB potential file %s
|
||||
|
||||
The specified COMB potential file cannot be opened. Check that the
|
||||
path and name are correct.
|
||||
|
||||
U: Incorrect format in COMB potential file
|
||||
|
||||
Incorrect number of words per line in the potential file.
|
||||
|
||||
U: Illegal COMB parameter
|
||||
|
||||
One or more of the coefficients defined in the potential file is
|
||||
invalid.
|
||||
|
||||
U: Pair COMB charge %.10f with force %.10f hit min barrier
|
||||
|
||||
Something is possibly wrong with your model.
|
||||
|
||||
U: Pair COMB charge %.10f with force %.10f hit max barrier
|
||||
|
||||
Something is possibly wrong with your model.
|
||||
|
||||
U: Neighbor list overflow, boost neigh_modify one
|
||||
|
||||
There are too many neighbors of a single atom. Use the neigh_modify
|
||||
command to increase the max number of neighbors allowed for one atom.
|
||||
You may also want to boost the page size.
|
||||
|
||||
*/
|
||||
|
|
|
@ -82,33 +82,26 @@ class PairTersoffMOD : public PairTersoff {
|
|||
|
||||
E: Cannot open Tersoff potential file %s
|
||||
|
||||
UNDOCUMENTED
|
||||
The specified potential file cannot be opened. Check that the
|
||||
path and name are correct.
|
||||
|
||||
E: Incorrect format in Tersoff potential file
|
||||
|
||||
UNDOCUMENTED
|
||||
Incorrect number of words per line in the potential file.
|
||||
|
||||
E: Illegal Tersoff parameter
|
||||
|
||||
UNDOCUMENTED
|
||||
One or more of the coefficients defined in the potential file is
|
||||
invalid.
|
||||
|
||||
E: Potential file has duplicate entry
|
||||
|
||||
UNDOCUMENTED
|
||||
The potential file for a SW or Tersoff potential has more than
|
||||
one entry for the same 3 ordered elements.
|
||||
|
||||
E: Potential file is missing an entry
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Illegal ... command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
U: Region union region ID does not exist
|
||||
|
||||
One or more of the region IDs specified by the region union command
|
||||
does not exist.
|
||||
The potential file for a SW or Tersoff potential does not have a
|
||||
needed entry.
|
||||
|
||||
*/
|
||||
|
|
|
@ -66,71 +66,11 @@ command-line option when running LAMMPS to see the offending line.
|
|||
|
||||
E: Incorrect args for pair coefficients
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory. Check the input script or data file.
|
||||
|
||||
E: All pair coeffs are not set
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Create_atoms command before simulation box is defined
|
||||
|
||||
The create_atoms command cannot be used before a read_data,
|
||||
read_restart, or create_box command.
|
||||
|
||||
U: Cannot create_atoms after reading restart file with per-atom info
|
||||
|
||||
The per-atom info was stored to be used when by a fix that you
|
||||
may re-define. If you add atoms before re-defining the fix, then
|
||||
there will not be a correct amount of per-atom info.
|
||||
|
||||
U: Create_atoms region ID does not exist
|
||||
|
||||
A region ID used in the create_atoms command does not exist.
|
||||
|
||||
U: Invalid basis setting in create_atoms command
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Molecule template ID for create_atoms does not exist
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Molecule template for create_atoms has multiple molecules
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Invalid atom type in create_atoms command
|
||||
|
||||
The create_box command specified the range of valid atom types.
|
||||
An invalid type is being requested.
|
||||
|
||||
U: Create_atoms molecule must have coordinates
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Create_atoms molecule must have atom types
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Invalid atom type in create_atoms mol command
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Create_atoms molecule has atom IDs, but system does not
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Cannot create atoms with undefined lattice
|
||||
|
||||
Must use the lattice command before using the create_atoms
|
||||
command.
|
||||
|
||||
U: Too many total atoms
|
||||
|
||||
See the setting for bigint in the src/lmptype.h file.
|
||||
|
||||
U: No overlap of box and region for create_atoms
|
||||
|
||||
Self-explanatory.
|
||||
All pair coefficients must be set in the data file or by the
|
||||
pair_coeff command before running a simulation.
|
||||
|
||||
*/
|
||||
|
|
|
@ -91,15 +91,16 @@ Self-explanatory. Check the input script or data file.
|
|||
|
||||
E: Pair style lj/cut/tip4p/cut requires atom IDs
|
||||
|
||||
UNDOCUMENTED
|
||||
This is a requirement to use this potential.
|
||||
|
||||
E: Pair style lj/cut/tip4p/cut requires newton pair on
|
||||
|
||||
UNDOCUMENTED
|
||||
See the newton command. This is a restriction to use this
|
||||
potential.
|
||||
|
||||
E: Pair style lj/cut/tip4p/cut requires atom attribute q
|
||||
|
||||
UNDOCUMENTED
|
||||
The atom style defined does not have this attribute.
|
||||
|
||||
E: Must use a bond style with TIP4P potential
|
||||
|
||||
|
@ -113,6 +114,7 @@ command.
|
|||
|
||||
E: Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut
|
||||
|
||||
UNDOCUMENTED
|
||||
This is because LAMMPS does not compute the Lennard-Jones interactions
|
||||
with these particles for efficiency reasons.
|
||||
|
||||
*/
|
||||
|
|
|
@ -86,15 +86,15 @@ Self-explanatory. Check the input script or data file.
|
|||
|
||||
E: Pair style tip4p/cut requires atom IDs
|
||||
|
||||
UNDOCUMENTED
|
||||
This is a requirement to use this potential.
|
||||
|
||||
E: Pair style tip4p/cut requires newton pair on
|
||||
|
||||
UNDOCUMENTED
|
||||
See the newton command. This is a restriction to use this potential.
|
||||
|
||||
E: Pair style tip4p/cut requires atom attribute q
|
||||
|
||||
UNDOCUMENTED
|
||||
The atom style defined does not have this attribute.
|
||||
|
||||
E: Must use a bond style with TIP4P potential
|
||||
|
||||
|
|
|
@ -45,7 +45,7 @@ void RestartMPIIO::openForRead(char *filename)
|
|||
char mpiErrorString[MPI_MAX_ERROR_STRING];
|
||||
int mpiErrorStringLength;
|
||||
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
|
||||
sprintf(str,"Cannot open restart file for reading - mpi error: %s\n",
|
||||
sprintf(str,"Cannot open restart file for reading - MPI error: %s",
|
||||
mpiErrorString);
|
||||
error->one(FLERR,str);
|
||||
}
|
||||
|
@ -65,7 +65,7 @@ void RestartMPIIO::openForWrite(char *filename)
|
|||
char mpiErrorString[MPI_MAX_ERROR_STRING];
|
||||
int mpiErrorStringLength;
|
||||
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
|
||||
sprintf(str,"Cannot open restart file for writing - mpi error: %s\n",
|
||||
sprintf(str,"Cannot open restart file for writing - MPI error: %s",
|
||||
mpiErrorString);
|
||||
error->one(FLERR,str);
|
||||
}
|
||||
|
@ -96,7 +96,7 @@ void RestartMPIIO::write(MPI_Offset headerOffset, int send_size, double *buf)
|
|||
char mpiErrorString[MPI_MAX_ERROR_STRING];
|
||||
int mpiErrorStringLength;
|
||||
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
|
||||
sprintf(str,"Cannot set restart file size - mpi error: %s\n",
|
||||
sprintf(str,"Cannot set restart file size - MPI error: %s",
|
||||
mpiErrorString);
|
||||
error->one(FLERR,str);
|
||||
}
|
||||
|
@ -109,7 +109,7 @@ void RestartMPIIO::write(MPI_Offset headerOffset, int send_size, double *buf)
|
|||
char mpiErrorString[MPI_MAX_ERROR_STRING];
|
||||
int mpiErrorStringLength;
|
||||
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
|
||||
sprintf(str,"Cannot write to restart file - mpi error: %s\n",
|
||||
sprintf(str,"Cannot write to restart file - MPI error: %s",
|
||||
mpiErrorString);
|
||||
error->one(FLERR,str);
|
||||
}
|
||||
|
@ -143,7 +143,7 @@ void RestartMPIIO::read(MPI_Offset chunkOffset, bigint chunkSize, double *buf)
|
|||
char mpiErrorString[MPI_MAX_ERROR_STRING];
|
||||
int mpiErrorStringLength;
|
||||
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
|
||||
sprintf(str,"Cannot read from restart file - mpi error: %s\n",
|
||||
sprintf(str,"Cannot read from restart file - MPI error: %s",
|
||||
mpiErrorString);
|
||||
error->one(FLERR,str);
|
||||
}
|
||||
|
@ -167,7 +167,7 @@ void RestartMPIIO::read(MPI_Offset chunkOffset, bigint chunkSize, double *buf)
|
|||
char mpiErrorString[MPI_MAX_ERROR_STRING];
|
||||
int mpiErrorStringLength;
|
||||
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
|
||||
sprintf(str,"Cannot read from restart file - mpi error: %s\n",
|
||||
sprintf(str,"Cannot read from restart file - MPI error: %s",
|
||||
mpiErrorString);
|
||||
error->one(FLERR,str);
|
||||
}
|
||||
|
@ -188,7 +188,7 @@ void RestartMPIIO::close()
|
|||
char mpiErrorString[MPI_MAX_ERROR_STRING];
|
||||
int mpiErrorStringLength;
|
||||
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
|
||||
sprintf(str,"Cannot close restart file - mpi error: %s\n",mpiErrorString);
|
||||
sprintf(str,"Cannot close restart file - MPI error: %s",mpiErrorString);
|
||||
error->one(FLERR,str);
|
||||
}
|
||||
}
|
||||
|
|
|
@ -41,28 +41,34 @@ class RestartMPIIO : protected Pointers {
|
|||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: Cannot open restart file for reading - mpi error: %s\n
|
||||
E: Cannot open restart file for reading - MPI error: %s
|
||||
|
||||
UNDOCUMENTED
|
||||
This error was generated by MPI when reading/writing an MPI-IO restart
|
||||
file.
|
||||
|
||||
E: Cannot open restart file for writing - mpi error: %s\n
|
||||
E: Cannot open restart file for writing - MPI error: %s
|
||||
|
||||
UNDOCUMENTED
|
||||
This error was generated by MPI when reading/writing an MPI-IO restart
|
||||
file.
|
||||
|
||||
E: Cannot set restart file size - mpi error: %s\n
|
||||
E: Cannot set restart file size - MPI error: %s
|
||||
|
||||
UNDOCUMENTED
|
||||
This error was generated by MPI when reading/writing an MPI-IO restart
|
||||
file.
|
||||
|
||||
E: Cannot write to restart file - mpi error: %s\n
|
||||
E: Cannot write to restart file - MPI error: %s
|
||||
|
||||
UNDOCUMENTED
|
||||
This error was generated by MPI when reading/writing an MPI-IO restart
|
||||
file.
|
||||
|
||||
E: Cannot read from restart file - mpi error: %s\n
|
||||
E: Cannot read from restart file - MPI error: %s
|
||||
|
||||
UNDOCUMENTED
|
||||
This error was generated by MPI when reading/writing an MPI-IO restart
|
||||
file.
|
||||
|
||||
E: Cannot close restart file - mpi error: %s\n
|
||||
E: Cannot close restart file - MPI error: %s
|
||||
|
||||
UNDOCUMENTED
|
||||
This error was generated by MPI when reading/writing an MPI-IO restart
|
||||
file.
|
||||
|
||||
*/
|
||||
|
|
|
@ -77,6 +77,6 @@ command must be used.
|
|||
|
||||
E: Verlet/split does not yet support TIP4P
|
||||
|
||||
UNDOCUMENTED
|
||||
This is a current limitation.
|
||||
|
||||
*/
|
||||
|
|
|
@ -249,7 +249,9 @@ infinity.
|
|||
|
||||
W: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions
|
||||
|
||||
UNDOCUMENTED
|
||||
This is likely not what you want to do. The exclusion settings will
|
||||
eliminate neighbors in the neighbor list, which the manybody potential
|
||||
needs to calculated its terms correctly.
|
||||
|
||||
E: All pair coeffs are not set
|
||||
|
||||
|
@ -258,7 +260,7 @@ pair_coeff command before running a simulation.
|
|||
|
||||
E: Pair style requres a KSpace style
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Pair style does not support pair_write
|
||||
|
||||
|
|
|
@ -188,7 +188,8 @@ Pair Coeffs.
|
|||
|
||||
E: Must define pair_style before PairIJ Coeffs
|
||||
|
||||
UNDOCUMENTED
|
||||
Must use a pair_style command before reading a data file that defines
|
||||
PairIJ Coeffs.
|
||||
|
||||
E: Invalid data file section: Bond Coeffs
|
||||
|
||||
|
@ -305,11 +306,12 @@ A section of the data file cannot be read by LAMMPS.
|
|||
E: No atoms in data file
|
||||
|
||||
The header of the data file indicated that atoms would be included,
|
||||
but they were not present.
|
||||
but they are not present.
|
||||
|
||||
E: Needed molecular topology not in data file
|
||||
|
||||
UNDOCUMENTED
|
||||
The header of the data file indicated bonds, angles, etc would be
|
||||
included, but they are not present.
|
||||
|
||||
E: Needed bonus data not in data file
|
||||
|
||||
|
@ -375,7 +377,8 @@ The data file header lists improper but no improper types.
|
|||
|
||||
E: No molecule topology allowed with atom style template
|
||||
|
||||
UNDOCUMENTED
|
||||
The data file cannot specify the number of bonds, angles, etc,
|
||||
because this info if inferred from the molecule templates.
|
||||
|
||||
E: Did not assign all atoms correctly
|
||||
|
||||
|
@ -422,18 +425,4 @@ The specified file cannot be opened. Check that the path and name are
|
|||
correct. If the file is a compressed file, also check that the gzip
|
||||
executable can be found and run.
|
||||
|
||||
U: Invalid atom ID in Atoms section of data file
|
||||
|
||||
Atom IDs must be positive integers.
|
||||
|
||||
U: Molecular data file has too many atoms
|
||||
|
||||
These kids of data files are currently limited to a number
|
||||
of atoms that fits in a 32-bit integer.
|
||||
|
||||
U: Needed topology not in data file
|
||||
|
||||
The header of the data file indicated that bonds or angles or
|
||||
dihedrals or impropers would be included, but they were not present.
|
||||
|
||||
*/
|
||||
|
|
|
@ -131,7 +131,7 @@ Self-explanatory.
|
|||
|
||||
E: Read_dump xyz fields do not have consistent scaling/wrapping
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: All read_dump x,y,z fields must be specified for scaled, triclinic coords
|
||||
|
||||
|
@ -145,7 +145,7 @@ See the setting for bigint in the src/lmptype.h file.
|
|||
|
||||
E: Read dump of atom property that isn't allocated
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Duplicate fields in read_dump command
|
||||
|
||||
|
@ -156,8 +156,4 @@ E: If read_dump purges it cannot replace or trim
|
|||
These operations are not compatible. See the read_dump doc
|
||||
page for details.
|
||||
|
||||
U: Read_dump x,y,z fields do not have consistent scaling
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
*/
|
||||
|
|
|
@ -103,7 +103,7 @@ void ReadRestart::command(int narg, char **arg)
|
|||
|
||||
if (multiproc && mpiioflag)
|
||||
error->all(FLERR,
|
||||
"Read restart MPI-IO output not allowed with '%' in filename");
|
||||
"Read restart MPI-IO input not allowed with % in filename");
|
||||
|
||||
if (mpiioflag) {
|
||||
mpiio = new RestartMPIIO(lmp);
|
||||
|
|
|
@ -82,13 +82,14 @@ E: Cannot read_restart after simulation box is defined
|
|||
The read_restart command cannot be used after a read_data,
|
||||
read_restart, or create_box command.
|
||||
|
||||
E: Read restart MPI-IO output not allowed with '%' in filename
|
||||
E: Read restart MPI-IO input not allowed with % in filename
|
||||
|
||||
UNDOCUMENTED
|
||||
This is because a % signifies one file per processor and MPI-IO
|
||||
creates one large file for all processors.
|
||||
|
||||
E: Reading from MPI-IO filename when MPIIO package is not installed
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Cannot open restart file %s
|
||||
|
||||
|
@ -207,8 +208,4 @@ E: Restart file byte ordering is not recognized
|
|||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Restart file version does not match LAMMPS version
|
||||
|
||||
This may cause problems when reading the restart file.
|
||||
|
||||
*/
|
||||
|
|
|
@ -68,7 +68,7 @@ system.
|
|||
|
||||
E: Replicated system atom IDs are too big
|
||||
|
||||
UNDOCUMENTED
|
||||
See the setting for tagint in the src/lmptype.h file.
|
||||
|
||||
E: Replicated system is too big
|
||||
|
||||
|
@ -80,9 +80,4 @@ Atoms replicated by the replicate command were not assigned correctly
|
|||
to processors. This is likely due to some atom coordinates being
|
||||
outside a non-periodic simulation box.
|
||||
|
||||
U: Replicated molecular system atom IDs are too big
|
||||
|
||||
See the setting for the allowed atom ID size in the src/lmptype.h
|
||||
file.
|
||||
|
||||
*/
|
||||
|
|
|
@ -149,7 +149,7 @@ Check the file assigned to the variable.
|
|||
|
||||
E: Atomfile variable could not read values
|
||||
|
||||
UNDOCUMENTED
|
||||
Check the file assigned to the variable.
|
||||
|
||||
E: Variable name must be alphanumeric or underscore characters
|
||||
|
||||
|
@ -170,7 +170,7 @@ command.
|
|||
|
||||
E: Next command must list all universe and uloop variables
|
||||
|
||||
UNDOCUMENTED
|
||||
This is to insure they stay in sync.
|
||||
|
||||
E: Invalid syntax in variable formula
|
||||
|
||||
|
@ -256,7 +256,7 @@ in an equal-style variable.
|
|||
|
||||
E: Atomfile-style variable in equal-style variable formula
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Mismatched variable in variable formula
|
||||
|
||||
|
@ -371,11 +371,11 @@ Self-explanatory.
|
|||
|
||||
E: Atomfile variable in equal-style variable formula
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Invalid variable style in special function next
|
||||
|
||||
UNDOCUMENTED
|
||||
Only file-style or atomfile-style variables can be used with next().
|
||||
|
||||
E: Indexed per-atom vector in variable formula without atom map
|
||||
|
||||
|
@ -386,7 +386,7 @@ map command will force an atom map to be created.
|
|||
|
||||
E: Variable uses atom property that isn't allocated
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Invalid atom vector in variable formula
|
||||
|
||||
|
@ -416,18 +416,10 @@ correct.
|
|||
|
||||
E: Cannot use atomfile-style variable unless atom map exists
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory. See the atom_modify command to create a map.
|
||||
|
||||
E: Invalid atom ID in variable file
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Afile variable could not read values
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Invalid variable in special function next
|
||||
|
||||
Only file-style variables can be used with the next() function.
|
||||
Self-explanatory.
|
||||
|
||||
*/
|
||||
|
|
|
@ -115,7 +115,7 @@ Self-explanatory.
|
|||
|
||||
E: Velocity rigid used with non-rigid fix-ID
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Attempting to rescale a 0.0 temperature
|
||||
|
||||
|
@ -123,7 +123,7 @@ Cannot rescale a temperature that is already 0.0.
|
|||
|
||||
E: Cannot zero momentum of no atoms
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Could not find velocity temperature ID
|
||||
|
||||
|
@ -137,16 +137,6 @@ temperature.
|
|||
|
||||
E: Fix ID for velocity does not exist
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Cannot zero momentum of 0 atoms
|
||||
|
||||
The collection of atoms for which momentum is being computed has no
|
||||
atoms.
|
||||
|
||||
U: Use of velocity with undefined lattice
|
||||
|
||||
If units = lattice (the default) for the velocity set or velocity ramp
|
||||
command, then a lattice must first be defined via the lattice command.
|
||||
Self-explanatory.
|
||||
|
||||
*/
|
||||
|
|
|
@ -59,7 +59,7 @@ class WriteData : protected Pointers {
|
|||
|
||||
E: Write_data command before simulation box is defined
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Illegal ... command
|
||||
|
||||
|
@ -69,10 +69,12 @@ command-line option when running LAMMPS to see the offending line.
|
|||
|
||||
E: Atom count is inconsistent, cannot write data file
|
||||
|
||||
UNDOCUMENTED
|
||||
The sum of atoms across processors does not equal the global number
|
||||
of atoms. Probably some atoms have been lost.
|
||||
|
||||
E: Cannot open data file %s
|
||||
|
||||
UNDOCUMENTED
|
||||
The specified file cannot be opened. Check that the path and name are
|
||||
correct.
|
||||
|
||||
*/
|
||||
|
|
|
@ -45,85 +45,6 @@ command-line option when running LAMMPS to see the offending line.
|
|||
|
||||
E: Invalid dump style
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Too many total bits for bitmapped lookup table
|
||||
|
||||
Table size specified via pair_modify command is too large. Note that
|
||||
a value of N generates a 2^N size table.
|
||||
|
||||
U: Cannot have both pair_modify shift and tail set to yes
|
||||
|
||||
These 2 options are contradictory.
|
||||
|
||||
U: Cannot use pair tail corrections with 2d simulations
|
||||
|
||||
The correction factors are only currently defined for 3d systems.
|
||||
|
||||
U: Using pair tail corrections with nonperiodic system
|
||||
|
||||
This is probably a bogus thing to do, since tail corrections are
|
||||
computed by integrating the density of a periodic system out to
|
||||
infinity.
|
||||
|
||||
U: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: All pair coeffs are not set
|
||||
|
||||
All pair coefficients must be set in the data file or by the
|
||||
pair_coeff command before running a simulation.
|
||||
|
||||
U: Pair style requres a KSpace style
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: Pair style does not support pair_write
|
||||
|
||||
The pair style does not have a single() function, so it can
|
||||
not be invoked by pair write.
|
||||
|
||||
U: Invalid atom types in pair_write command
|
||||
|
||||
Atom types must range from 1 to Ntypes inclusive.
|
||||
|
||||
U: Invalid style in pair_write command
|
||||
|
||||
Self-explanatory. Check the input script.
|
||||
|
||||
U: Invalid cutoffs in pair_write command
|
||||
|
||||
Inner cutoff must be larger than 0.0 and less than outer cutoff.
|
||||
|
||||
U: Cannot open pair_write file
|
||||
|
||||
The specified output file for pair energies and forces cannot be
|
||||
opened. Check that the path and name are correct.
|
||||
|
||||
U: Bitmapped lookup tables require int/float be same size
|
||||
|
||||
Cannot use pair tables on this machine, because of word sizes. Use
|
||||
the pair_modify command with table 0 instead.
|
||||
|
||||
U: Table inner cutoff >= outer cutoff
|
||||
|
||||
You specified an inner cutoff for a Coulombic table that is longer
|
||||
than the global cutoff. Probably not what you wanted.
|
||||
|
||||
U: Too many exponent bits for lookup table
|
||||
|
||||
Table size specified via pair_modify command does not work with your
|
||||
machine's floating point representation.
|
||||
|
||||
U: Too many mantissa bits for lookup table
|
||||
|
||||
Table size specified via pair_modify command does not work with your
|
||||
machine's floating point representation.
|
||||
|
||||
U: Too few bits for lookup table
|
||||
|
||||
Table size specified via pair_modify command does not work with your
|
||||
machine's floating point representation.
|
||||
The choice of dump style is unknown.
|
||||
|
||||
*/
|
||||
|
|
|
@ -85,21 +85,22 @@ Self-explanatory. Check the input script syntax and compare to the
|
|||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: Restart file MPI-IO output not allowed with '%' in filename
|
||||
E: Restart file MPI-IO output not allowed with % in filename
|
||||
|
||||
UNDOCUMENTED
|
||||
This is because a % signifies one file per processor and MPI-IO
|
||||
creates one large file for all processors.
|
||||
|
||||
E: Writing to MPI-IO filename when MPIIO package is not installed
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Cannot use write_restart fileper without % in restart file name
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Cannot use write_restart nfile without % in restart file name
|
||||
|
||||
UNDOCUMENTED
|
||||
Self-explanatory.
|
||||
|
||||
E: Atom count is inconsistent, cannot write restart file
|
||||
|
||||
|
|
Loading…
Reference in New Issue