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support setting intel precision and gpu neigh and pair/only from preferences

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This commit is contained in:
Axel Kohlmeyer
2025-07-05 18:42:45 -04:00
parent ddc10064a2
commit 38d4c58115
3 changed files with 162 additions and 29 deletions
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61
tools/lammps-gui/lammpsgui.cpp
View File

@ -153,6 +153,17 @@ LammpsGui::LammpsGui(QWidget *parent, const QString &filename) :
}
settings.setValue("accelerator", accel);
// Check and initialize some settings for individual accelerator packages and commit
// GPU neighbor list on GPU versus host
bool gpuneigh = settings.value("gpuneigh", true).toBool();
settings.setValue("gpuneigh", gpuneigh);
// accelerate only pair style (i.e. run PPPM completely on host)
bool gpupaironly = settings.value("gpupaironly", false).toBool();
settings.setValue("gpupaironly", gpupaironly);
// INTEL package precision
int intelprec = settings.value("intelprec", QString::number(AcceleratorTab::Mixed)).toInt();
settings.setValue("intelprec", QString::number(intelprec));
// Check and initialize nthreads setting for when OpenMP support is compiled in.
// Default is to use OMP_NUM_THREADS setting, if that is not available, then
// half of max (assuming hyperthreading is enabled) and no more than 16.
@ -1911,10 +1922,13 @@ void LammpsGui::preferences()
{
// default settings are committed to QSettings during initialization of LAMMPS-GUI
QSettings settings;
int oldthreads = settings.value("nthreads", 1).toInt();
int oldaccel = settings.value("accelerator", AcceleratorTab::None).toInt();
bool oldecho = settings.value("echo", false).toBool();
bool oldcite = settings.value("cite", false).toBool();
int oldthreads = settings.value("nthreads", 1).toInt();
int oldaccel = settings.value("accelerator", AcceleratorTab::None).toInt();
bool oldecho = settings.value("echo", false).toBool();
bool oldcite = settings.value("cite", false).toBool();
int oldiprec = settings.value("intelprec", AcceleratorTab::Mixed).toInt();
bool oldgpuneigh = settings.value("gpuneigh", true).toBool();
bool oldgpupair = settings.value("gpupaironly", false).toBool();
Preferences prefs(&lammps);
prefs.setFont(font());
@ -1925,9 +1939,12 @@ void LammpsGui::preferences()
// suffixes or package commands
int newthreads = settings.value("nthreads", nthreads).toInt();
int newaccel = settings.value("accelerator", AcceleratorTab::None).toInt();
if ((oldaccel != newaccel) || (oldthreads != newthreads) ||
int newiprec = settings.value("intelprec", AcceleratorTab::Mixed).toInt();
if ((oldaccel != newaccel) || (oldthreads != newthreads) || (oldiprec != newiprec) ||
(oldecho != settings.value("echo", false).toBool()) ||
(oldcite != settings.value("cite", false).toBool())) {
(oldcite != settings.value("cite", false).toBool()) ||
(oldgpuneigh != settings.value("gpuneigh", true).toBool()) ||
(oldgpupair != settings.value("gpupaironly", false).toBool())) {
if (lammps.is_running()) {
stop_run();
runner->wait();
@ -1985,24 +2002,54 @@ void LammpsGui::start_lammps()
lammps_args.push_back(mystrdup("hybrid"));
lammps_args.push_back(mystrdup("intel"));
lammps_args.push_back(mystrdup("omp"));
lammps_args.push_back(mystrdup("-pk"));
lammps_args.push_back(mystrdup("omp"));
lammps_args.push_back(mystrdup(std::to_string(nthreads)));
} else {
lammps_args.push_back(mystrdup("intel"));
}
lammps_args.push_back(mystrdup("-pk"));
lammps_args.push_back(mystrdup("intel"));
lammps_args.push_back(mystrdup("0"));
lammps_args.push_back(mystrdup("omp"));
lammps_args.push_back(mystrdup(std::to_string(nthreads)));
lammps_args.push_back(mystrdup("mode"));
int iprec = settings.value("intelprec", AcceleratorTab::Mixed).toInt();
if (iprec == AcceleratorTab::Double)
lammps_args.push_back(mystrdup("double"));
else if (iprec == AcceleratorTab::Mixed)
lammps_args.push_back(mystrdup("mixed"));
else if (iprec == AcceleratorTab::Single)
lammps_args.push_back(mystrdup("single"));
else // use mixed precision for invalid value so there is no syntax error crash
lammps_args.push_back(mystrdup("mixed"));
} else if (accel == AcceleratorTab::Gpu) {
lammps_args.push_back(mystrdup("-suffix"));
if ((nthreads > 1) && lammps.config_has_package("OPENMP")) {
lammps_args.push_back(mystrdup("hybrid"));
lammps_args.push_back(mystrdup("gpu"));
lammps_args.push_back(mystrdup("omp"));
lammps_args.push_back(mystrdup("-pk"));
lammps_args.push_back(mystrdup("omp"));
lammps_args.push_back(mystrdup(std::to_string(nthreads)));
} else {
lammps_args.push_back(mystrdup("gpu"));
}
lammps_args.push_back(mystrdup("-pk"));
lammps_args.push_back(mystrdup("gpu"));
lammps_args.push_back(mystrdup("0"));
lammps_args.push_back(mystrdup("1")); // can use only one GPU without MPI
lammps_args.push_back(mystrdup("omp"));
lammps_args.push_back(mystrdup(std::to_string(nthreads)));
lammps_args.push_back(mystrdup("neigh"));
if (settings.value("gpuneigh", true).toBool())
lammps_args.push_back(mystrdup("yes"));
else
lammps_args.push_back(mystrdup("no"));
lammps_args.push_back(mystrdup("pair/only"));
if (settings.value("gpupaironly", false).toBool())
lammps_args.push_back(mystrdup("on"));
else
lammps_args.push_back(mystrdup("off"));
} else if (accel == AcceleratorTab::Kokkos) {
lammps_args.push_back(mystrdup("-kokkos"));
lammps_args.push_back(mystrdup("on"));

127
tools/lammps-gui/preferences.cpp
View File

@ -99,17 +99,23 @@ void Preferences::accept()
if (allButton->isChecked()) {
const auto &button = allButton->objectName();
if (button == "none")
settings->setValue("accelerator", QString::number(AcceleratorTab::None));
settings->setValue("accelerator", AcceleratorTab::None);
else if (button == "opt")
settings->setValue("accelerator", QString::number(AcceleratorTab::Opt));
settings->setValue("accelerator", AcceleratorTab::Opt);
else if (button == "openmp")
settings->setValue("accelerator", QString::number(AcceleratorTab::OpenMP));
settings->setValue("accelerator", AcceleratorTab::OpenMP);
else if (button == "intel")
settings->setValue("accelerator", QString::number(AcceleratorTab::Intel));
settings->setValue("accelerator", AcceleratorTab::Intel);
else if (button == "kokkos")
settings->setValue("accelerator", QString::number(AcceleratorTab::Kokkos));
settings->setValue("accelerator", AcceleratorTab::Kokkos);
else if (button == "gpu")
settings->setValue("accelerator", QString::number(AcceleratorTab::Gpu));
settings->setValue("accelerator", AcceleratorTab::Gpu);
else if (button == "inteldouble")
settings->setValue("intelprec", AcceleratorTab::Double);
else if (button == "intelmixed")
settings->setValue("intelprec", AcceleratorTab::Mixed);
else if (button == "intelsingle")
settings->setValue("intelprec", AcceleratorTab::Single);
}
}
@ -128,6 +134,12 @@ void Preferences::accept()
}
#endif
// store setting for GPU package
auto *box = tabWidget->findChild<QCheckBox *>("gpuneigh");
if (box) settings->setValue("gpuneigh", box->isChecked());
box = tabWidget->findChild<QCheckBox *>("gpupaironly");
if (box) settings->setValue("gpupaironly", box->isChecked());
// store image width, height, zoom, and rendering settings
settings->beginGroup("snapshot");
@ -140,7 +152,7 @@ void Preferences::accept()
field = tabWidget->findChild<QLineEdit *>("zoom");
if (field)
if (field->hasAcceptableInput()) settings->setValue("zoom", field->text());
auto *box = tabWidget->findChild<QCheckBox *>("anti");
box = tabWidget->findChild<QCheckBox *>("anti");
if (box) settings->setValue("antialias", box->isChecked());
box = tabWidget->findChild<QCheckBox *>("ssao");
if (box) settings->setValue("ssao", box->isChecked());
@ -411,7 +423,10 @@ AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWi
auto *kokkos = new QRadioButton("&Kokkos");
auto *gpu = new QRadioButton("GP&U");
auto *accelframe = new QFrame;
auto *accelLayout = new QVBoxLayout;
auto *buttonLayout = new QVBoxLayout;
accelLayout->addWidget(accelerator);
buttonLayout->addWidget(none);
buttonLayout->addWidget(opt);
buttonLayout->addWidget(openmp);
@ -420,7 +435,8 @@ AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWi
buttonLayout->addWidget(gpu);
buttonLayout->addStretch(1);
accelerator->setLayout(buttonLayout);
mainLayout->addWidget(accelerator);
accelframe->setLayout(accelLayout);
mainLayout->addWidget(accelframe);
none->setEnabled(true);
none->setObjectName("none");
@ -463,24 +479,69 @@ AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWi
#endif
ntchoice->setObjectName("nthreads");
connect(none, &QRadioButton::released, this, &AcceleratorTab::update_threads);
connect(opt, &QRadioButton::released, this, &AcceleratorTab::update_threads);
connect(openmp, &QRadioButton::released, this, &AcceleratorTab::update_threads);
connect(intel, &QRadioButton::released, this, &AcceleratorTab::update_threads);
connect(kokkos, &QRadioButton::released, this, &AcceleratorTab::update_threads);
connect(gpu, &QRadioButton::released, this, &AcceleratorTab::update_threads);
connect(none, &QRadioButton::released, this, &AcceleratorTab::update_accel);
connect(opt, &QRadioButton::released, this, &AcceleratorTab::update_accel);
connect(openmp, &QRadioButton::released, this, &AcceleratorTab::update_accel);
connect(intel, &QRadioButton::released, this, &AcceleratorTab::update_accel);
connect(kokkos, &QRadioButton::released, this, &AcceleratorTab::update_accel);
connect(gpu, &QRadioButton::released, this, &AcceleratorTab::update_accel);
auto *intelLayout = new QHBoxLayout;
auto *intelprec = new QGroupBox("Intel Precision:");
auto *inteldouble = new QRadioButton("&Double");
auto *intelmixed = new QRadioButton("&Mixed");
auto *intelsingle = new QRadioButton("&Single");
intelLayout->addWidget(inteldouble);
inteldouble->setObjectName("inteldouble");
intelLayout->addWidget(intelmixed);
intelmixed->setObjectName("intelmixed");
intelLayout->addWidget(intelsingle);
intelsingle->setObjectName("intelsingle");
intelprec->setLayout(intelLayout);
intelprec->setObjectName("intelprec");
intelprec->setEnabled(false);
connect(inteldouble, &QRadioButton::released, this, &AcceleratorTab::update_accel);
connect(intelmixed, &QRadioButton::released, this, &AcceleratorTab::update_accel);
connect(intelsingle, &QRadioButton::released, this, &AcceleratorTab::update_accel);
auto *gpuLayout = new QHBoxLayout;
auto *gpuchoice = new QGroupBox("GPU Settings:");
auto *gpuneigh = new QCheckBox("Neighbor&list on GPU");
auto *gpupaironly = new QCheckBox("Pair st&yles only");
gpuLayout->addWidget(gpuneigh);
gpuneigh->setObjectName("gpuneigh");
gpuneigh->setCheckState(settings->value("gpuneigh", true).toBool() ? Qt::Checked
: Qt::Unchecked);
gpuLayout->addWidget(gpupaironly);
gpupaironly->setObjectName("gpupaironly");
gpupaironly->setCheckState(settings->value("gpupaironly", false).toBool() ? Qt::Checked
: Qt::Unchecked);
gpuchoice->setLayout(gpuLayout);
gpuchoice->setObjectName("gpuchoice");
gpuchoice->setEnabled(false);
choiceLayout->addWidget(new QLabel("Settings for accelerator packages:\n"));
choiceLayout->addWidget(ntlabel);
choiceLayout->addWidget(ntchoice);
choices->setLayout(choiceLayout);
choiceLayout->addWidget(intelprec);
choiceLayout->addWidget(gpuchoice);
choiceLayout->addStretch(1);
choices->setLayout(choiceLayout);
mainLayout->addWidget(choices);
setLayout(mainLayout);
// trigger update of nthreads line editor field depending on accelerator choice
// fall back on None, if configured accelerator package is no longer available
int choice = settings->value("accelerator", AcceleratorTab::None).toInt();
int iprec = settings->value("intelprec", AcceleratorTab::Mixed).toInt();
if (iprec == AcceleratorTab::Double)
inteldouble->setChecked(true);
else if (iprec == AcceleratorTab::Mixed)
intelmixed->setChecked(true);
else if (iprec == AcceleratorTab::Single)
intelsingle->setChecked(true);
switch (choice) {
case AcceleratorTab::Opt:
if (opt->isEnabled())
@ -495,10 +556,12 @@ AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWi
none->click();
break;
case AcceleratorTab::Intel:
if (intel->isEnabled())
if (intel->isEnabled()) {
intel->click();
else
intelprec->setEnabled(true);
} else {
none->click();
}
break;
case AcceleratorTab::Kokkos:
if (kokkos->isEnabled())
@ -507,9 +570,10 @@ AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWi
none->click();
break;
case AcceleratorTab::Gpu:
if (gpu->isEnabled())
if (gpu->isEnabled()) {
gpu->click();
else
gpuchoice->setEnabled(true);
} else
none->click();
break;
case AcceleratorTab::None: // fallthrough
@ -519,10 +583,11 @@ AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWi
}
}
void AcceleratorTab::update_threads()
void AcceleratorTab::update_accel()
{
// store selected accelerator
int choice = AcceleratorTab::None;
int prec = AcceleratorTab::Mixed;
QList<QRadioButton *> allButtons = findChildren<QRadioButton *>();
for (auto &allButton : allButtons) {
@ -540,9 +605,29 @@ void AcceleratorTab::update_threads()
choice = AcceleratorTab::Kokkos;
else if (button == "gpu")
choice = AcceleratorTab::Gpu;
else if (button == "inteldouble")
prec = AcceleratorTab::Double;
else if (button == "intelmixed")
prec = AcceleratorTab::Mixed;
else if (button == "intelsingle")
prec = AcceleratorTab::Single;
}
}
auto *group = findChild<QGroupBox *>("intelprec");
if (choice == AcceleratorTab::Intel) {
group->setEnabled(true);
} else {
group->setEnabled(false);
}
group = findChild<QGroupBox *>("gpuchoice");
if (choice == AcceleratorTab::Gpu) {
group->setEnabled(true);
} else {
group->setEnabled(false);
}
#if defined(_OPENMP)
// The number of threads field is disabled and the value set to 1 for "None" and "Opt" choice
auto *field = findChild<QLineEdit *>("nthreads");

3
tools/lammps-gui/preferences.h
View File

@ -74,9 +74,10 @@ class AcceleratorTab : public QWidget {
public:
explicit AcceleratorTab(QSettings *settings, LammpsWrapper *lammps, QWidget *parent = nullptr);
enum { None, Opt, OpenMP, Intel, Kokkos, Gpu };
enum { Double, Mixed, Single };
private slots:
void update_threads();
void update_accel();
private:
QSettings *settings;