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OPES: second attempt at fixing NaN problem for intel compiler #993

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Merged
carlocamilloni merged 1 commit into from
Nov 29, 2023
Merged

OPES: second attempt at fixing NaN problem for intel compiler #993

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27 changes: 6 additions & 21 deletions src/opes/ECVlinear.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -122,26 +122,11 @@ ECVlinear::ECVlinear(const ActionOptions&ao)
if(dimensionless)
beta0_=1;

//workaround needed for intel compiler
bool nan_support=true;
const double my_nan_value=-42;
if(!std::isnan(std::numeric_limits<double>::quiet_NaN()))
{
nan_support=false;
log.printf(" +++ WARNING +++ do not set LAMBDA_MIN/MAX=%g, see https://github.com/plumed/plumed2/pull/990\n", my_nan_value);
}
auto isNone=[nan_support,my_nan_value](const double value)
{
if(nan_support)
return std::isnan(value);
else
return value==my_nan_value;
};

//parse lambda info
parse("LAMBDA",lambda0_);
double lambda_min=std::numeric_limits<double>::quiet_NaN();
double lambda_max=std::numeric_limits<double>::quiet_NaN();
const double myNone=std::numeric_limits<double>::lowest(); //quiet_NaN is not supported by some intel compiler
double lambda_min=myNone;
double lambda_max=myNone;
parse("LAMBDA_MIN",lambda_min);
parse("LAMBDA_MAX",lambda_max);
unsigned lambda_steps=0;
Expand All @@ -156,7 +141,7 @@ ECVlinear::ECVlinear(const ActionOptions&ao)
if(lambdas.size()>0)
{
plumed_massert(lambda_steps==0,"cannot set both LAMBDA_STEPS and LAMBDA_SET_ALL");
plumed_massert(isNone(lambda_min) && isNone(lambda_max),"cannot set both LAMBDA_SET_ALL and LAMBDA_MIN/MAX");
plumed_massert(lambda_min==myNone && lambda_max==myNone,"cannot set both LAMBDA_SET_ALL and LAMBDA_MIN/MAX");
plumed_massert(lambdas.size()>=2,"set at least 2 lambdas with LAMBDA_SET_ALL");
for(unsigned k=0; k<lambdas.size()-1; k++)
plumed_massert(lambdas[k]<=lambdas[k+1],"LAMBDA_SET_ALL must be properly ordered");
Expand All @@ -168,12 +153,12 @@ ECVlinear::ECVlinear(const ActionOptions&ao)
}
else
{ //get LAMBDA_MIN and LAMBDA_MAX
if(isNone(lambda_min))
if(lambda_min==myNone)
{
lambda_min=0;
log.printf(" no LAMBDA_MIN provided, using LAMBDA_MIN = %g\n",lambda_min);
}
if(isNone(lambda_max))
if(lambda_max==myNone)
{
lambda_max=1;
log.printf(" no LAMBDA_MAX provided, using LAMBDA_MAX = %g\n",lambda_max);
Expand Down
29 changes: 7 additions & 22 deletions src/opes/ECVmultiThermalBaric.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -146,22 +146,6 @@ ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao)
const double kB=plumed.getAtoms().getKBoltzmann();
const double temp0=kbt_/kB;

//workaround needed for intel compiler
bool nan_support=true;
const double my_nan_value=-42;
if(!std::isnan(std::numeric_limits<double>::quiet_NaN()))
{
nan_support=false;
log.printf(" +++ WARNING +++ do not set PRESSURE_MIN/MAX=%g, see https://github.com/plumed/plumed2/pull/990\n", my_nan_value);
}
auto isNone=[nan_support,my_nan_value](const double value)
{
if(nan_support)
return std::isnan(value);
else
return value==my_nan_value;
};

//parse temp range
double temp_min=-1;
double temp_max=-1;
Expand All @@ -175,8 +159,9 @@ ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao)
geom_spacing_=!geom_spacing_;
//parse pressures
parse("PRESSURE",pres0_);
double pres_min=std::numeric_limits<double>::quiet_NaN(); //-1 might be a meaningful pressure
double pres_max=std::numeric_limits<double>::quiet_NaN();
const double myNone=std::numeric_limits<double>::lowest(); //quiet_NaN is not supported by some intel compiler
double pres_min=myNone; //-1 might be a meaningful pressure
double pres_max=myNone;
parse("PRESSURE_MIN",pres_min);
parse("PRESSURE_MAX",pres_max);
unsigned pres_steps=0;
Expand All @@ -197,7 +182,7 @@ ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao)
plumed_massert(temp_steps==0,"cannot set both SET_ALL_TEMP_PRESSURE and TEMP_STEPS");
plumed_massert(pres_steps==0,"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_STEPS");
plumed_massert(temp_min==-1 && temp_max==-1,"cannot set both SET_ALL_TEMP_PRESSURE and TEMP_MIN/MAX");
plumed_massert(isNone(pres_min) && isNone(pres_max),"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_MIN/MAX");
plumed_massert(pres_min==myNone && pres_max==myNone,"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_MIN/MAX");
plumed_massert(cut_corner.size()==0,"cannot set both SET_ALL_TEMP_PRESSURE and CUT_CORNER");
//setup the target temperature-pressure grid
derECVs_beta_.resize(custom_lambdas_.size());
Expand Down Expand Up @@ -273,7 +258,7 @@ ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao)
if(pres_.size()>0)
{
plumed_massert(pres_steps==0,"cannot set both PRESSURE_STEPS and PRESSURE_SET_ALL");
plumed_massert(isNone(pres_min) && isNone(pres_max),"cannot set both PRESSURE_SET_ALL and PRESSURE_MIN/MAX");
plumed_massert(pres_min==myNone && pres_max==myNone,"cannot set both PRESSURE_SET_ALL and PRESSURE_MIN/MAX");
plumed_massert(pres_.size()>=2,"set at least 2 pressures");
for(unsigned kk=0; kk<pres_.size()-1; kk++)
plumed_massert(pres_[kk]<=pres_[kk+1],"PRESSURE_SET_ALL must be properly ordered");
Expand All @@ -282,12 +267,12 @@ ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao)
}
else
{ //get PRESSURE_MIN and PRESSURE_MAX
if(isNone(pres_min))
if(pres_min==myNone)
{
pres_min=pres0_;
log.printf(" no PRESSURE_MIN provided, using PRESSURE_MIN=PRESSURE\n");
}
if(isNone(pres_max))
if(pres_max==myNone)
{
pres_max=pres0_;
log.printf(" no PRESSURE_MAX provided, using PRESSURE_MAX=PRESSURE\n");
Expand Down