diff --git a/docs/running.rst b/docs/running.rst index ab073685b3..8f253b873e 100644 --- a/docs/running.rst +++ b/docs/running.rst @@ -16,14 +16,16 @@ QMCPACK offers several command line options that affect how calculations are performed. If the flag is absent, then the corresponding option is disabled: -- ``--dryrun`` Validate the input file without performing the simulation. This is a good way to ensure that QMCPACK will do what you think it will. +- ``--dryrun`` Validate the input file without performing the simulation. All the QMC and loop sections are skipped. + Wavefunctions and pseudopotentials will be loaded and processed. This option can be used to verify all the required + files are available or to check memory usage. - ``--enable-timers=none|coarse|medium|fine`` Control the timer granularity when the build option ``ENABLE_TIMERS`` is enabled. -- ``help`` Print version information as well as a list of optional +- ``--help`` Print version information as well as a list of optional command-line arguments. -- ``noprint`` Do not print extra information on Jastrow or pseudopotential. +- ``--noprint`` Do not print extra information on Jastrow or pseudopotential. If this flag is not present, QMCPACK will create several ``.dat`` files that contain information about pseudopotentials (one file per PP) and Jastrow factors (one per Jastrow factor). These file might be useful for visual inspection diff --git a/src/QMCApp/QMCMain.cpp b/src/QMCApp/QMCMain.cpp index 3469a38876..85c085c0d4 100644 --- a/src/QMCApp/QMCMain.cpp +++ b/src/QMCApp/QMCMain.cpp @@ -242,12 +242,12 @@ bool QMCMain::execute() particle_set_pool_->get(app_log()); ham_pool_->get(app_log()); OHMMS::Controller->barrier(); + t3.stop(); if (qmc_common.dryrun) { - app_log() << " dryrun == 1 Ignore qmc/loop elements " << std::endl; - myComm->barrier_and_abort("QMCMain::execute"); + app_log() << " dryrun == 1 : Skipping all QMC and loop elements " << std::endl; + return true; } - t3.stop(); Timer t1; qmc_common.qmc_counter = 0; for (int qa = 0; qa < qmc_action_.size(); qa++) @@ -308,11 +308,7 @@ bool QMCMain::execute() xmlNewProp(newmcptr, (const xmlChar*)"node", (const xmlChar*)"-1"); xmlNewProp(newmcptr, (const xmlChar*)"nprocs", (const xmlChar*)np_str.str().c_str()); xmlNewProp(newmcptr, (const xmlChar*)"version", (const xmlChar*)v_str.str().c_str()); - //#if defined(H5_HAVE_PARALLEL) xmlNewProp(newmcptr, (const xmlChar*)"collected", (const xmlChar*)"yes"); - //#else - // xmlNewProp(newmcptr,(const xmlChar*)"collected",(const xmlChar*)"no"); - //#endif if (mcptr == NULL) { xmlAddNextSibling(last_input_node_, newmcptr); diff --git a/src/Utilities/qmc_common.cpp b/src/Utilities/qmc_common.cpp index 05400f37a1..64dfff9c1e 100644 --- a/src/Utilities/qmc_common.cpp +++ b/src/Utilities/qmc_common.cpp @@ -87,7 +87,7 @@ void QMCState::print_options(std::ostream& os) { os << " Global options " << std::endl; if (dryrun) - os << " dryrun : qmc sections will be ignored." << std::endl; + os << " dryrun : All QMC and loop sections will be skipped." << std::endl; } void QMCState::print_memory_change(const std::string& who, size_t before)