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simplify and avoid failure with -ffast-math where NaN signaling doesn't work reliably

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This commit is contained in:
Axel Kohlmeyer
2021-07-16 10:54:59 -04:00
parent bed363cda9
commit a4d58462df
1 changed files with 12 additions and 14 deletions
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26
src/USER-MISC/pair_e3b.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -30,9 +29,6 @@
#include <cmath>
#include <cstring>
#include <algorithm>
#include <iostream>
#include <limits>
//these are defined here to avoid confusing hardcoded indices, but
//they do not allow flexibility. If they are changed the code will break
@ -41,6 +37,8 @@
#define NUMO 2 //number of oxygen atoms per pair of water molecules
#define BOND_DELTA 1.01 //buffer for OH bonds that aren't perfectly rigid
static constexpr double NOT_SET=1.024e300;
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
@ -411,7 +409,7 @@ void PairE3B::coeff(int narg, char **arg)
bool repeatFlag=false;
//clear parameters
e2=ea=eb=ec=k3=k2=NAN;
e2=ea=eb=ec=k3=k2=NOT_SET;
rs=rc3=rc2=0.0;
int iarg = 2; //beginning of keyword/value pairs
@ -448,7 +446,7 @@ void PairE3B::coeff(int narg, char **arg)
checkInputs(bondL);
//cutmax for neighbor listing
cutmax = std::max(rc2,rc3);
cutmax = MAX(rc2,rc3);
rc2sq = rc2*rc2;
rc3sq = rc3*rc3;
rc3deltaSq = (rc3+bondL)*(rc3+bondL);
@ -525,8 +523,8 @@ void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) {
error->all(FLERR,"Cannot request two different sets of preset parameters");
repeatFlag=true;
if (!std::isnan(ea) || !std::isnan(eb) || !std::isnan(ec) ||
!std::isnan(e2) || !std::isnan(k3) || !std::isnan(k2) ||
if (ea!=NOT_SET || eb!=NOT_SET || ec!=NOT_SET ||
e2!=NOT_SET || k3!=NOT_SET || k2!=NOT_SET ||
bondL!=0.0 || rs!=0.0 || rc3!=0.0 || rc2!=0.0 )
error->all(FLERR,"Preset keyword will overwrite another keyword setting");
@ -648,17 +646,17 @@ void PairE3B::checkInputs(const double &bondL) {
error->all(FLERR,"Rc3 keyword missing");
if (bondL==0.0)
error->all(FLERR,"bondL keyword missing");
if (std::isnan(ea))
if (ea==NOT_SET)
error->all(FLERR,"Ea keyword missing");
if (std::isnan(eb))
if (eb==NOT_SET)
error->all(FLERR,"Eb keyword missing");
if (std::isnan(ec))
if (ec==NOT_SET)
error->all(FLERR,"Ec keyword missing");
if (std::isnan(k3))
if (k3==NOT_SET)
error->all(FLERR,"K3 keyword missing");
if (std::isnan(e2))
if (e2==NOT_SET)
error->all(FLERR,"E2 keyword missing");
if (std::isnan(k2))
if (k2==NOT_SET)
error->all(FLERR,"K2 keyword missing");
//now test that values are within acceptable ranges