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feat!: mark the total forces invalid for startup steps #899

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feat!: mark the total forces invalid for startup steps #899

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dd26de3
feat!: mark the total forces invalid for startup steps
HanatoK Dec 10, 2025
836fae4
fix: remove the check of step_relative() > 0
HanatoK Dec 10, 2025
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11 changes: 9 additions & 2 deletions namd/cudaglobalmaster/colvarproxy_cudaglobalmaster.C
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Original file line number Diff line number Diff line change
Expand Up @@ -765,6 +765,13 @@ void colvarproxy_impl::calculate() {
cudaCheck(cudaSetDevice(m_device_id));
// The following memcpy operations are supposed to be overlapped with the NB kernel
if (numAtoms > 0) {
if (mClient->requestUpdateAtomTotalForces()) {
if (mClient->isStartupStep()) {
set_total_forces_invalid();
} else {
set_total_forces_valid();
}
}
if (!has_gpu_support()) {
// Transform the arrays for Colvars
auto &colvars_pos = *(modify_atom_positions());
Expand Down Expand Up @@ -1078,8 +1085,8 @@ bool CudaGlobalMasterColvars::requestUpdateCharges() {
return mImpl->atomsChanged();
}

void CudaGlobalMasterColvars::setStep(int64_t step) {
CudaGlobalMasterClient::setStep(step);
void CudaGlobalMasterColvars::setStep(int64_t step, int startup, int doMigration) {
CudaGlobalMasterClient::setStep(step, startup, doMigration);
if (mImpl->atomsChanged()) {
mImpl->reallocate();
}
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3 changes: 2 additions & 1 deletion namd/cudaglobalmaster/colvarproxy_cudaglobalmaster.h
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Expand Up @@ -34,7 +34,7 @@ class CudaGlobalMasterColvars: public CudaGlobalMasterClient {
int updateFromTCLCommand(const std::vector<std::string>& arguments) override;
void onBuffersUpdated() override;
void calculate() override;
void setStep(int64_t step) override;
void setStep(int64_t step, int startup, int doMigration) override;
cudaStream_t getStream() override;
bool requestedAtomsChanged() override;
bool requestedForcedAtomsChanged() override { return requestedAtomsChanged(); }
Expand Down Expand Up @@ -76,6 +76,7 @@ class CudaGlobalMasterColvars: public CudaGlobalMasterClient {
return CudaGlobalMasterClient::replica_comm_send(msg_data, msg_len, dest_rep);
}
int64_t getStep() const {return m_step;}
int isStartupStep() const {return m_is_startup_step;}
std::string getTCLUpdateResult() override {return mTCLResult;}
private:
std::unique_ptr<colvarproxy_impl> mImpl;
Expand Down
4 changes: 1 addition & 3 deletions src/colvar_gpu_calc.cpp
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Expand Up @@ -708,9 +708,7 @@ int colvarmodule_gpu_calc::calc_cvs(const std::vector<colvar*>& colvars, colvarm
// Update flags
checkColvarsError(cv_update_flags(colvars));
// Calculate total force
if (colvar_module->step_relative() > 0) {
checkColvarsError(cvc_calc_total_force(colvars, calc_total_force_compute, colvar_module, false));
}
checkColvarsError(cvc_calc_total_force(colvars, calc_total_force_compute, colvar_module, false));
// Read data to atom groups
checkColvarsError(atom_group_read_data_gpu(
colvars, read_data_compute, colvar_module));
Expand Down