From 6f6adc05ce13a2c58c48d697213de0e9a3b3894b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 31 Jan 2025 15:15:10 -0500 Subject: [PATCH] reassign error URL numbers to match list in pull request --- doc/src/Errors_details.rst | 52 +++++++++++++++++++---------- src/INTEL/npair_bin_ghost_intel.cpp | 2 +- src/INTEL/npair_bin_intel.cpp | 6 ++-- src/INTEL/npair_full_bin_intel.cpp | 2 +- src/nbin_multi.cpp | 8 ++--- src/nbin_standard.cpp | 6 ++-- 6 files changed, 47 insertions(+), 29 deletions(-) diff --git a/doc/src/Errors_details.rst b/doc/src/Errors_details.rst index ab92d16ccb..6ae768326a 100644 --- a/doc/src/Errors_details.rst +++ b/doc/src/Errors_details.rst @@ -12,9 +12,12 @@ following are discussions of such cases. - :ref:`Incorrect format in ... section of data file ` - :ref:`Illegal variable command: expected X arguments but found Y ` - :ref:`Out of range atoms - cannot compute ... ` -- :ref:`Cannot use neighbor bins - box size \<\< cutoff ` -- :ref:`Too many neighbor bins ` -- :ref:`Domain too large for neighbor bins ` +- :ref:`Too many neighbor bins ` +- :ref:`Cannot use neighbor bins - box size \<\< cutoff ` +- :ref:`Domain too large for neighbor bins ` +- :ref:`Molecule topology/atom exceeds system topology/atom ` +- :ref:`Molecule topology type exceeds system topology type ` +- :ref:`Molecule attributes do not match system attributes ` ------ @@ -276,7 +279,19 @@ help to temporarily use a cutoff-Coulomb pair style and no kspace style until the system has somewhat equilibrated and then switch to the long-range solver. -.. _err0005: +.. _err0009: + +Too many neighbor bins +---------------------- + +The simulation box has become too large relative to the size of a +neighbor bin and LAMMPS is unable to store the needed number of +bins. This typically implies the simulation box has expanded too far. +This can happen when some atoms move rapidly apart with shrinkwrap +boundaries or when a fix (like fix deform or a barostat) excessively +grows the simulation box. + +.. _err0015: Cannot use neighbor bins - box size \<\< cutoff ----------------------------------------------- @@ -290,19 +305,7 @@ fill space. This error can be avoided using the generally slower :doc:`nsq neighbor style ` or by increasing the size of the smallest box lengths. -.. _err0006: - -Too many neighbor bins ----------------------- - -The simulation box has become too large relative to the size of a -neighbor bin and LAMMPS is unable to store the needed number of -bins. This typically implies the simulation box has expanded too far. -This can happen when some atoms move rapidly apart with shrinkwrap -boundaries or when a fix (like fix deform or a barostat) excessively -grows the simulation box. - -.. _err0007: +.. _err0017: Domain too large for neighbor bins ---------------------------------- @@ -312,3 +315,18 @@ be used. Too many neighbor bins would need to be created to fill space Most likely, one or more atoms have been blown out of the simulation box to a great distance or a fix (like fix deform or a barostat) has excessively grown the simulation box. + +.. _err0024: + +Molecule topology/atom exceeds system topology/atom +--------------------------------------------------- + +.. _err0025: + +Molecule topology type exceeds system topology type +--------------------------------------------------- + +.. _err0026: + +Molecule attributes do not match system attributes +-------------------------------------------------- diff --git a/src/INTEL/npair_bin_ghost_intel.cpp b/src/INTEL/npair_bin_ghost_intel.cpp index 1210f33b9a..6fc3e99df3 100644 --- a/src/INTEL/npair_bin_ghost_intel.cpp +++ b/src/INTEL/npair_bin_ghost_intel.cpp @@ -48,7 +48,7 @@ void NPairFullBinGhostIntel::build(NeighList *list) #endif if (nstencil > INTEL_MAX_STENCIL_CHECK) - error->all(FLERR, "Too many neighbor bins for INTEL package."); + error->all(FLERR, "Too many neighbor bins for INTEL package" + utils::errorurl(9)); #ifdef _LMP_INTEL_OFFLOAD if (exclude) diff --git a/src/INTEL/npair_bin_intel.cpp b/src/INTEL/npair_bin_intel.cpp index f4942022ec..314b539fa5 100644 --- a/src/INTEL/npair_bin_intel.cpp +++ b/src/INTEL/npair_bin_intel.cpp @@ -41,7 +41,7 @@ NPairHalfBinNewtonIntel::NPairHalfBinNewtonIntel(LAMMPS *lmp) : void NPairHalfBinNewtonIntel::build(NeighList *list) { if (nstencil / 2 > INTEL_MAX_STENCIL_CHECK) - error->all(FLERR, "Too many neighbor bins for INTEL package."); + error->all(FLERR, "Too many neighbor bins for INTEL package" + utils::errorurl(9)); #ifdef _LMP_INTEL_OFFLOAD if (exclude) @@ -123,7 +123,7 @@ NPairHalfBinNewtonTriIntel::NPairHalfBinNewtonTriIntel(LAMMPS *lmp) : void NPairHalfBinNewtonTriIntel::build(NeighList *list) { if (nstencil > INTEL_MAX_STENCIL) - error->all(FLERR, "Too many neighbor bins for INTEL package."); + error->all(FLERR, "Too many neighbor bins for INTEL package" + utils::errorurl(9)); #ifdef _LMP_INTEL_OFFLOAD if (exclude) @@ -202,7 +202,7 @@ NPairFullBinIntel::NPairFullBinIntel(LAMMPS *lmp) : NPairIntel(lmp) {} void NPairFullBinIntel::build(NeighList *list) { if (nstencil > INTEL_MAX_STENCIL_CHECK) - error->all(FLERR, "Too many neighbor bins for INTEL package."); + error->all(FLERR, "Too many neighbor bins for INTEL package" + utils::errorurl(9)); #ifdef _LMP_INTEL_OFFLOAD if (exclude) diff --git a/src/INTEL/npair_full_bin_intel.cpp b/src/INTEL/npair_full_bin_intel.cpp index 285ed35ec9..038e50ab0b 100644 --- a/src/INTEL/npair_full_bin_intel.cpp +++ b/src/INTEL/npair_full_bin_intel.cpp @@ -38,7 +38,7 @@ NPairFullBinIntel::NPairFullBinIntel(LAMMPS *lmp) : NPairIntel(lmp) {} void NPairFullBinIntel::build(NeighList *list) { if (nstencil > INTEL_MAX_STENCIL_CHECK) - error->all(FLERR, "Too many neighbor bins for INTEL package."); + error->all(FLERR, "Too many neighbor bins for INTEL package" + utils::errorurl(9)); #ifdef _LMP_INTEL_OFFLOAD if (exclude) diff --git a/src/nbin_multi.cpp b/src/nbin_multi.cpp index 85bf911808..2e01380121 100644 --- a/src/nbin_multi.cpp +++ b/src/nbin_multi.cpp @@ -205,7 +205,7 @@ void NBinMulti::setup_bins(int /*style*/) if (bbox[0]*binsizeinv > MAXSMALLINT || bbox[1]*binsizeinv > MAXSMALLINT || bbox[2]*binsizeinv > MAXSMALLINT) - error->all(FLERR,"Domain too large for neighbor bins{}", utils::errorurl(7)); + error->all(FLERR,"Domain too large for neighbor bins" + utils::errorurl(17)); // create actual bins // always have one bin even if cutoff > bbox @@ -236,9 +236,9 @@ void NBinMulti::setup_bins(int /*style*/) if (binsize_optimal*bininvx_multi[n] > CUT2BIN_RATIO || binsize_optimal*bininvy_multi[n] > CUT2BIN_RATIO) - error->all(FLERR,"Cannot use neighbor bins - box size << cutoff{}", utils::errorurl(5)); + error->all(FLERR,"Cannot use neighbor bins - box size << cutoff" + utils::errorurl(15)); if ((dimension == 3) && (binsize_optimal*bininvz_multi[n] > CUT2BIN_RATIO)) - error->all(FLERR,"Cannot use neighbor bins - box size << cutoff{}", utils::errorurl(5)); + error->all(FLERR,"Cannot use neighbor bins - box size << cutoff" + utils::errorurl(15)); // mbinlo/hi = lowest and highest global bins my ghost atoms could be in // coord = lowest and highest values of coords for my ghost atoms @@ -284,7 +284,7 @@ void NBinMulti::setup_bins(int /*style*/) bigint bbin = ((bigint) mbinx_multi[n]) * ((bigint) mbiny_multi[n]) * ((bigint) mbinz_multi[n]) + 1; - if (bbin > MAXSMALLINT) error->one(FLERR,"Too many neighbor bins{}", utils::errorurl(6)); + if (bbin > MAXSMALLINT) error->one(FLERR,"Too many neighbor bins" + utils::errorurl(9)); mbins_multi[n] = bbin; } diff --git a/src/nbin_standard.cpp b/src/nbin_standard.cpp index 2ce07ecac2..bf4ae29096 100644 --- a/src/nbin_standard.cpp +++ b/src/nbin_standard.cpp @@ -130,7 +130,7 @@ void NBinStandard::setup_bins(int style) if (bbox[0]*binsizeinv > MAXSMALLINT || bbox[1]*binsizeinv > MAXSMALLINT || bbox[2]*binsizeinv > MAXSMALLINT) - error->all(FLERR,"Domain too large for neighbor bins{}", utils::errorurl(7)); + error->all(FLERR,"Domain too large for neighbor bins" + utils::errorurl(17)); // create actual bins // always have one bin even if cutoff > bbox @@ -162,7 +162,7 @@ void NBinStandard::setup_bins(int style) if (binsize_optimal*bininvx > CUT2BIN_RATIO || binsize_optimal*bininvy > CUT2BIN_RATIO || binsize_optimal*bininvz > CUT2BIN_RATIO) - error->all(FLERR,"Cannot use neighbor bins - box size << cutoff{}", utils::errorurl(5)); + error->all(FLERR,"Cannot use neighbor bins - box size << cutoff" + utils::errorurl(15)); // mbinlo/hi = lowest and highest global bins my ghost atoms could be in // coord = lowest and highest values of coords for my ghost atoms @@ -210,7 +210,7 @@ void NBinStandard::setup_bins(int style) mbinz = mbinzhi - mbinzlo + 1; bigint bbin = ((bigint) mbinx) * ((bigint) mbiny) * ((bigint) mbinz) + 1; - if (bbin > MAXSMALLINT) error->one(FLERR,"Too many neighbor bins{}", utils::errorurl(6)); + if (bbin > MAXSMALLINT) error->one(FLERR,"Too many neighbor bins" + utils::errorurl(9)); mbins = bbin; }