feat!: mark the total forces invalid for startup steps #899
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| void onBuffersUpdated() override; | ||
| void calculate() override; | ||
| void setStep(int64_t step) override; | ||
| void setStep(int64_t step, int startup, int doMigration) override; |
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Usually we try to maintain backward compatibility in the API, but since cudaGM is an experimental feature, I suppose it's not necessary here.
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I totally agree that it's fine here, but it's also a legitimate point to bring it up, since as of right now this code is interfaced to NAMD as a dynamically loaded plugin
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Clean extension of #887 to the CUDAGM interface, but I agree it's good to keep this separate since it depends on a MR in the NAMD repo that changes the CUDAGlobalMaster API.
| void onBuffersUpdated() override; | ||
| void calculate() override; | ||
| void setStep(int64_t step) override; | ||
| void setStep(int64_t step, int startup, int doMigration) override; |
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I totally agree that it's fine here, but it's also a legitimate point to bring it up, since as of right now this code is interfaced to NAMD as a dynamically loaded plugin
src/colvar_gpu_calc.cpp
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| if (colvar_module->step_relative() > 0) { | ||
| checkColvarsError(cvc_calc_total_force(colvars, colvar_module, false)); | ||
| } | ||
| checkColvarsError(cvc_calc_total_force(colvars, colvar_module, false)); |
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Agreed with removing the additional if, since the function checks internally for the "valid" flag, but maybe add a 1-line comment here to mention that?
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This PR depends on the NAMD merge request 492 (https://gitlab.com/tcbgUIUC/namd/-/merge_requests/492).