Merge pull request QMCPACK#5003 from prckent/fixdryrun

Improve dryrun capabilty

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

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);

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)