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Merge pull request #4126 from lammps/global-vector-access

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Relax error check on accessing fixes that produce variable size vectors/arrays
This commit is contained in:
Axel Kohlmeyer
2024-04-13 16:58:50 -04:00
committed by GitHub
parent 5fbd21e324 af88cec22d
commit 1346be4168
2 changed files with 24 additions and 12 deletions
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20
src/thermo.cpp
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@ -1515,15 +1515,16 @@ void Thermo::compute_fix()
int m = field2index[ifield]; int m = field2index[ifield];
Fix *fix = fixes[m]; Fix *fix = fixes[m];
// check for out-of-range access if vector/array is variable length
if (argindex1[ifield] == 0) { if (argindex1[ifield] == 0) {
dvalue = fix->compute_scalar(); dvalue = fix->compute_scalar();
if (normflag && fix->extscalar) dvalue /= natoms; if (normflag && fix->extscalar) dvalue /= natoms;
} else if (argindex2[ifield] == 0) { } else if (argindex2[ifield] == 0) {
if (fix->size_vector_variable && argindex1[ifield] > fix->size_vector)
error->all(FLERR, "Thermo fix vector is accessed out-of-range"); // if index exceeds variable vector length, use a zero value
dvalue = fix->compute_vector(argindex1[ifield] - 1); // this can be useful if vector length is not known a priori
if (fix->size_vector_variable && argindex1[ifield] > fix->size_vector) dvalue = 0.0;
else dvalue = fix->compute_vector(argindex1[ifield] - 1);
if (normflag) { if (normflag) {
if (fix->extvector == 0) if (fix->extvector == 0)
return; return;
@ -1533,9 +1534,12 @@ void Thermo::compute_fix()
dvalue /= natoms; dvalue /= natoms;
} }
} else { } else {
if (fix->size_array_rows_variable && argindex1[ifield] > fix->size_array_rows)
error->all(FLERR, "Thermo fix array is accessed out-of-range"); // if index exceeds variable array rows, use a zero value
dvalue = fix->compute_array(argindex1[ifield] - 1, argindex2[ifield] - 1); // this can be useful if array size is not known a priori
if (fix->size_array_rows_variable && argindex1[ifield] > fix->size_array_rows) dvalue = 0.0;
else dvalue = fix->compute_array(argindex1[ifield] - 1, argindex2[ifield] - 1);
if (normflag && fix->extarray) dvalue /= natoms; if (normflag && fix->extarray) dvalue /= natoms;
} }
} }

16
src/variable.cpp
View File

@ -1809,12 +1809,16 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (!fix->vector_flag) if (!fix->vector_flag)
print_var_error(FLERR,"Mismatched fix in variable formula",ivar); print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
if (index1 > fix->size_vector) if (index1 > fix->size_vector && fix->size_vector_variable == 0)
print_var_error(FLERR,"Variable formula fix vector is accessed out-of-range",ivar,0); print_var_error(FLERR,"Variable formula fix vector is accessed out-of-range",ivar,0);
if (update->whichflag > 0 && update->ntimestep % fix->global_freq) if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar); print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar);
value1 = fix->compute_vector(index1-1); // if index exceeds variable vector length, use a zero value
// this can be useful if vector length is not known a priori
if (fix->size_vector_variable && index1 > fix->size_vector) value1 = 0.0;
else value1 = fix->compute_vector(index1-1);
argstack[nargstack++] = value1; argstack[nargstack++] = value1;
// f_ID[i][j] = scalar from global array // f_ID[i][j] = scalar from global array
@ -1823,14 +1827,18 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (!fix->array_flag) if (!fix->array_flag)
print_var_error(FLERR,"Mismatched fix in variable formula",ivar); print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
if (index1 > fix->size_array_rows) if (index1 > fix->size_array_rows && fix->size_array_rows_variable == 0)
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0); print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0);
if (index2 > fix->size_array_cols) if (index2 > fix->size_array_cols)
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0); print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0);
if (update->whichflag > 0 && update->ntimestep % fix->global_freq) if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar); print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar);
value1 = fix->compute_array(index1-1,index2-1); // if index exceeds variable array rows, use a zero value
// this can be useful if array size is not known a priori
if (fix->size_array_rows_variable && index1 > fix->size_array_rows) value1 = 0.0;
else value1 = fix->compute_array(index1-1,index2-1);
argstack[nargstack++] = value1; argstack[nargstack++] = value1;
// F_ID[i] = scalar element of per-atom vector, note uppercase "F" // F_ID[i] = scalar element of per-atom vector, note uppercase "F"