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Merge pull request #2254 from jtkrogel/block_user_reconfiguration
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Block use of DMC reconfiguration since it is incorrect
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ye-luo committed Jan 30, 2020
2 parents 5964cf3 + 82d1cf0 commit fbea026
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Showing 50 changed files with 62 additions and 50 deletions.
4 changes: 3 additions & 1 deletion src/QMCDrivers/DMC/DMC.cpp
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Expand Up @@ -69,7 +69,9 @@ DMC::DMC(MCWalkerConfiguration& w,
void DMC::resetUpdateEngines()
{
ReportEngine PRE("DMC", "resetUpdateEngines");
bool fixW = (Reconfiguration == "yes");
bool fixW = (Reconfiguration == "runwhileincorrect");
if(Reconfiguration != "no" && Reconfiguration != "runwhileincorrect")
APP_ABORT("Reconfiguration is currently broken and gives incorrect results. Set reconfiguration=\"no\" or remove the reconfiguration option from the DMC input section. To run performance tests, please set reconfiguration to \"runwhileincorrect\" instead of \"yes\" to restore consistent behaviour.")
makeClones(W, Psi, H);
Timer init_timer;
if (Movers.empty())
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4 changes: 3 additions & 1 deletion src/QMCDrivers/DMC/DMCDriverInput.cpp
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Expand Up @@ -20,7 +20,9 @@ void DMCDriverInput::readXML(xmlNodePtr node)
ParameterSet parameter_set_;
std::string reconfig_str;
parameter_set_.add(reconfig_str, "reconfiguration", "string");
reconfiguration_ = (reconfig_str == "yes");
if (!reconfig_str.empty() && reconfig_str != "no" && reconfig_str != "runwhileincorrect")
throw std::runtime_error("Reconfiguration is currently broken and gives incorrect results. Set reconfiguration=\"no\" or remove the reconfiguration option from the DMC input section. To run performance tests, please set reconfiguration to \"runwhileincorrect\" instead of \"yes\" to restore consistent behaviour.");
reconfiguration_ = (reconfig_str == "runwhileincorrect");
parameter_set_.add(NonLocalMove, "nonlocalmove", "string");
parameter_set_.add(NonLocalMove, "nonlocalmoves", "string");
parameter_set_.add(max_age_, "MaxAge", "double");
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5 changes: 4 additions & 1 deletion src/QMCDrivers/DMC/WalkerControlFactory.cpp
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Expand Up @@ -41,7 +41,10 @@ WalkerControlBase* createWalkerController(int nwtot, Communicate* comm, xmlNodeP
//if(nmin<0) nmin=nideal/2;
WalkerControlBase* wc = 0;
int ncontexts = comm->size();
bool fixw = (reconfig || reconfigopt == "yes" || reconfigopt == "pure");
if(reconfigopt != "no" && reconfigopt != "runwhileincorrect")
APP_ABORT("Reconfiguration is currently broken and gives incorrect results. Set reconfiguration=\"no\" or remove the reconfiguration option from the DMC input section. To run performance tests, please set reconfiguration to \"runwhileincorrect\" instead of \"yes\" to restore consistent behaviour.")
//bool fixw = (reconfig || reconfigopt == "yes" || reconfigopt == "pure");
bool fixw = (reconfig || reconfigopt == "runwhileincorrect");
if (fixw)
{
int nwloc = std::max(omp_get_max_threads(), nwtot / ncontexts);
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7 changes: 6 additions & 1 deletion src/QMCDrivers/SimpleFixedNodeBranch.cpp
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Expand Up @@ -743,11 +743,16 @@ int SimpleFixedNodeBranch::resetRun(xmlNodePtr cur)
std::string reconfig("no");
// method is actually IndexType so conceivably indicates much more that reconfig="yes" or "no"
if (WalkerController->get_method())
reconfig = "yes";
reconfig = "runwhileincorrect"; // forces SR during warmup?
std::string reconfig_prev(reconfig);
ParameterSet p;
p.add(reconfig, "reconfiguration", "string");
p.put(cur);
if(reconfig != "no" && reconfig != "runwhileincorrect")
{
// remove this once bug is fixed
APP_ABORT("Reconfiguration is currently broken and gives incorrect results. Set reconfiguration=\"no\" or remove the reconfiguration option from the DMC input section. To run performance tests, please set reconfiguration to \"runwhileincorrect\" instead of \"yes\" to restore consistent behaviour.")
}
same_wc = (reconfig == reconfig_prev);
}

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Expand Up @@ -65,7 +65,7 @@
<estimator name="LocalEnergy" hdf5="no" />
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 80 </parameter>
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Expand Up @@ -66,7 +66,7 @@
<parameter name="walkers"> 256 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 80 </parameter>
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Expand Up @@ -96,7 +96,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -94,7 +94,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -100,7 +100,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -102,7 +102,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -106,7 +106,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -108,7 +108,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -114,7 +114,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -112,7 +112,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -144,7 +144,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -1274,7 +1274,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -1261,7 +1261,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -1260,7 +1260,7 @@
<parameter name="walkers">32</parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -266,7 +266,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -253,7 +253,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -252,7 +252,7 @@
<parameter name="walkers">32</parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -140,7 +140,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -127,7 +127,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -126,7 +126,7 @@
<parameter name="walkers">32</parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -338,7 +338,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -325,7 +325,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -324,7 +324,7 @@
<parameter name="walkers">32</parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -410,7 +410,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -397,7 +397,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -396,7 +396,7 @@
<parameter name="walkers">32</parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -158,7 +158,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -145,7 +145,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -144,7 +144,7 @@
<parameter name="walkers">32</parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -127,7 +127,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -114,7 +114,7 @@
<parameter name="walkers"> 1 </parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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Expand Up @@ -113,7 +113,7 @@
<parameter name="walkers">32</parameter>
<!--parameter name="targetwalkers"> 32000 </parameter-->
<!--parameter name="max_walkers"> 0 </parameter-->
<parameter name="reconfiguration"> yes </parameter>
<parameter name="reconfiguration"> runwhileincorrect </parameter>
<parameter name="warmupSteps"> 250 </parameter>
<parameter name="timestep"> 0.001 </parameter>
<parameter name="steps"> 5 </parameter>
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