From 4c5addeaba8c99938d9e59dc07080c10c3ad1a10 Mon Sep 17 00:00:00 2001 From: Ye Luo Date: Mon, 1 Mar 2021 22:50:52 -0600 Subject: [PATCH 1/4] Print non local move info only once. --- src/QMCDrivers/DMC/DMCDriverInput.cpp | 28 +++++++++++++------ src/QMCDrivers/QMCDriverInput.cpp | 5 ++-- src/QMCHamiltonians/NonLocalTOperator.cpp | 24 +++------------- .../dmc-a64-e256-cpu/C-graphite-S256-dmc.xml | 2 -- .../dmc-a64-e256-gpu/C-graphite-S256-dmc.xml | 2 -- .../sample/dmc-C12-e48-pp/C12-dmc.xml | 2 -- .../sample/dmc-C12-e72-ae/C12-dmc.xml | 2 -- .../sample/dmc-C18-e108-ae/C18-dmc.xml | 2 -- .../sample/dmc-C18-e72-pp/C18-dmc.xml | 2 -- .../sample/dmc-C24-e144-ae/C24-dmc.xml | 2 -- .../sample/dmc-C24-e96-pp/C24-dmc.xml | 2 -- .../sample/dmc-C30-e120-pp/C30-dmc.xml | 2 -- .../sample/dmc-C30-e180-ae/C30-dmc.xml | 2 -- .../sample/dmc-C60-e240-pp/C60-dmc.xml | 2 -- .../NiO-fcc-S256-dmc.xml | 2 -- .../dmc-a1024-e12288-cpu/NiO-fcc-S256-dmc.xml | 2 -- .../dmc-a1024-e12288-gpu/NiO-fcc-S256-dmc.xml | 2 -- .../dmc-a128-e1536-cpu-J3/NiO-fcc-S32-dmc.xml | 2 -- .../dmc-a128-e1536-cpu/NiO-fcc-S32-dmc.xml | 2 -- .../dmc-a128-e1536-gpu/NiO-fcc-S32-dmc.xml | 2 -- .../dmc-a16-e192-cpu-J3/NiO-fcc-S4-dmc.xml | 2 -- .../dmc-a16-e192-cpu/NiO-fcc-S4-dmc.xml | 2 -- .../dmc-a16-e192-gpu/NiO-fcc-S4-dmc.xml | 2 -- .../dmc-a192-e2304-cpu-J3/NiO-fcc-S48-dmc.xml | 2 -- .../dmc-a192-e2304-cpu/NiO-fcc-S48-dmc.xml | 2 -- .../dmc-a192-e2304-gpu/NiO-fcc-S48-dmc.xml | 2 -- .../dmc-a256-e3072-cpu-J3/NiO-fcc-S64-dmc.xml | 2 -- .../dmc-a256-e3072-cpu/NiO-fcc-S64-dmc.xml | 2 -- .../dmc-a256-e3072-gpu/NiO-fcc-S64-dmc.xml | 2 -- .../dmc-a32-e384-cpu-J3/NiO-fcc-S8-dmc.xml | 2 -- .../dmc-a32-e384-cpu/NiO-fcc-S8-dmc.xml | 2 -- .../dmc-a32-e384-gpu/NiO-fcc-S8-dmc.xml | 2 -- .../dmc-a4-e48-cpu-J3/NiO-fcc-S1-dmc.xml | 2 -- .../sample/dmc-a4-e48-cpu/NiO-fcc-S1-dmc.xml | 2 -- .../sample/dmc-a4-e48-gpu/NiO-fcc-S1-dmc.xml | 2 -- .../NiO-fcc-S128-dmc.xml | 2 -- .../dmc-a512-e6144-cpu/NiO-fcc-S128-dmc.xml | 2 -- .../dmc-a512-e6144-gpu/NiO-fcc-S128-dmc.xml | 2 -- .../dmc-a64-e768-cpu-J3/NiO-fcc-S16-dmc.xml | 2 -- .../dmc-a64-e768-cpu/NiO-fcc-S16-dmc.xml | 2 -- .../dmc-a64-e768-gpu/NiO-fcc-S16-dmc.xml | 2 -- .../dmc-a8-e96-cpu-J3/NiO-fcc-S2-dmc.xml | 2 -- .../sample/dmc-a8-e96-cpu/NiO-fcc-S2-dmc.xml | 2 -- .../sample/dmc-a8-e96-gpu/NiO-fcc-S2-dmc.xml | 2 -- .../dmc-a96-e1152-cpu-J3/NiO-fcc-S24-dmc.xml | 2 -- .../dmc-a96-e1152-cpu/NiO-fcc-S24-dmc.xml | 2 -- .../dmc-a96-e1152-gpu/NiO-fcc-S24-dmc.xml | 2 -- 47 files changed, 26 insertions(+), 119 deletions(-) diff --git a/src/QMCDrivers/DMC/DMCDriverInput.cpp b/src/QMCDrivers/DMC/DMCDriverInput.cpp index 07a9232224..3c8fb4e133 100644 --- a/src/QMCDrivers/DMC/DMCDriverInput.cpp +++ b/src/QMCDrivers/DMC/DMCDriverInput.cpp @@ -19,15 +19,9 @@ void DMCDriverInput::readXML(xmlNodePtr node) { ParameterSet parameter_set_; std::string reconfig_str; - parameter_set_.add(reconfig_str, "reconfiguration"); - 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"); - parameter_set_.add(NonLocalMove, "nonlocalmoves"); + parameter_set_.add(reconfig_str, "reconfiguration", {"no", "yes", "runwhileincorrect"}); + parameter_set_.add(NonLocalMove, "nonlocalmove", {"no", "yes", "v0", "v1", "v3"}); + parameter_set_.add(NonLocalMove, "nonlocalmoves", {"no", "yes", "v0", "v1", "v3"}); parameter_set_.add(max_age_, "MaxAge"); // from DMC.cpp put(xmlNodePtr) @@ -45,6 +39,22 @@ void DMCDriverInput::readXML(xmlNodePtr node) parameter_set_.put(node); + if (reconfig_str == "yes") + 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 == "yes"); + + if (NonLocalMove == "yes" || NonLocalMove == "v0") + app_summary() << " Using Non-local T-moves v0, M. Casula, PRB 74, 161102(R) (2006)"; + else if (NonLocalMove == "v1") + app_summary() << " Using Non-local T-moves v1, M. Casula et al., JCP 132, 154113 (2010)"; + else if (NonLocalMove == "v3") + app_summary() << " Using Non-local T-moves v3, an approximation to v1"; + else + app_summary() << " Using Locality Approximation"; + // TODO: similar check for alpha and gamma if (max_age_ < 0) throw std::runtime_error("Illegal input for MaxAge in DMC input section"); diff --git a/src/QMCDrivers/QMCDriverInput.cpp b/src/QMCDrivers/QMCDriverInput.cpp index 9d1a1c16ce..a1a20f6ce0 100644 --- a/src/QMCDrivers/QMCDriverInput.cpp +++ b/src/QMCDrivers/QMCDriverInput.cpp @@ -55,9 +55,10 @@ void QMCDriverInput::readXML(xmlNodePtr cur) parameter_set.add(num_crowds_, "crowds"); parameter_set.add(serialize_walkers, "crowd_serialize_walkers", {"no", "yes"}); parameter_set.add(walkers_per_rank_, "walkers_per_rank"); + parameter_set.add(walkers_per_rank_, "walkers", {}, TagStatus::UNSUPPORTED); parameter_set.add(total_walkers_, "total_walkers"); - parameter_set.add(steps_between_samples_, "stepsbetweensamples"); - parameter_set.add(samples_per_thread_, "samplesperthread"); + parameter_set.add(steps_between_samples_, "stepsbetweensamples", {}, TagStatus::UNSUPPORTED); + parameter_set.add(samples_per_thread_, "samplesperthread", {}, TagStatus::UNSUPPORTED); parameter_set.add(requested_samples_, "samples"); parameter_set.add(tau_, "timestep"); parameter_set.add(tau_, "time_step"); diff --git a/src/QMCHamiltonians/NonLocalTOperator.cpp b/src/QMCHamiltonians/NonLocalTOperator.cpp index 208d82dcb3..42e7aa90a3 100644 --- a/src/QMCHamiltonians/NonLocalTOperator.cpp +++ b/src/QMCHamiltonians/NonLocalTOperator.cpp @@ -65,11 +65,11 @@ int NonLocalTOperator::put(xmlNodePtr cur) o << " Using Non-local T-moves v3, an approximation to v1"; } else - { - APP_ABORT("NonLocalTOperator::put unknown nonlocalmove option " + use_tmove); - } + throw std::runtime_error("NonLocalTOperator::put unknown nonlocalmove option " + use_tmove); + #pragma omp master app_log() << o.str() << std::endl; + return v_tmove; } @@ -84,33 +84,17 @@ int NonLocalTOperator::thingsThatShouldBeInMyConstructor(const std::string& non_ plusFactor = Tau * Gamma; minusFactor = -Tau * (1.0 - Alpha * (1.0 + Gamma)); int v_tmove = TMOVE_OFF; - std::ostringstream o; if (non_local_move_option == "no") - { v_tmove = TMOVE_OFF; - o << " Using Locality Approximation"; - } else if (non_local_move_option == "yes" || non_local_move_option == "v0") - { v_tmove = TMOVE_V0; - o << " Using Non-local T-moves v0, M. Casula, PRB 74, 161102(R) (2006)"; - } else if (non_local_move_option == "v1") - { v_tmove = TMOVE_V1; - o << " Using Non-local T-moves v1, M. Casula et al., JCP 132, 154113 (2010)"; - } else if (non_local_move_option == "v3") - { v_tmove = TMOVE_V3; - o << " Using Non-local T-moves v3, an approximation to v1"; - } else - { - APP_ABORT("NonLocalTOperator::put unknown nonlocalmove option " + non_local_move_option); - } - app_log() << o.str() << std::endl; + throw std::runtime_error("NonLocalTOperator::put unknown nonlocalmove option " + non_local_move_option); return v_tmove; } void NonLocalTOperator::reset() { Txy.clear(); } diff --git a/tests/performance/C-graphite/sample/dmc-a64-e256-cpu/C-graphite-S256-dmc.xml b/tests/performance/C-graphite/sample/dmc-a64-e256-cpu/C-graphite-S256-dmc.xml index df1859b4bd..dc3f28caa0 100644 --- a/tests/performance/C-graphite/sample/dmc-a64-e256-cpu/C-graphite-S256-dmc.xml +++ b/tests/performance/C-graphite/sample/dmc-a64-e256-cpu/C-graphite-S256-dmc.xml @@ -42,7 +42,6 @@ 1 - 1 5 5 16 @@ -53,7 +52,6 @@ 1 - 1 5 5 16 diff --git a/tests/performance/C-graphite/sample/dmc-a64-e256-gpu/C-graphite-S256-dmc.xml b/tests/performance/C-graphite/sample/dmc-a64-e256-gpu/C-graphite-S256-dmc.xml index 3dcbd62db5..3323e46358 100644 --- a/tests/performance/C-graphite/sample/dmc-a64-e256-gpu/C-graphite-S256-dmc.xml +++ b/tests/performance/C-graphite/sample/dmc-a64-e256-gpu/C-graphite-S256-dmc.xml @@ -42,7 +42,6 @@ 256 - 1 5 5 16 @@ -53,7 +52,6 @@ 256 - 1 5 5 16 diff --git a/tests/performance/C-molecule/sample/dmc-C12-e48-pp/C12-dmc.xml b/tests/performance/C-molecule/sample/dmc-C12-e48-pp/C12-dmc.xml index ea1a4d5f40..1b9142c476 100644 --- a/tests/performance/C-molecule/sample/dmc-C12-e48-pp/C12-dmc.xml +++ b/tests/performance/C-molecule/sample/dmc-C12-e48-pp/C12-dmc.xml @@ -72,7 +72,6 @@ 1 - 1 5 5 1 @@ -83,7 +82,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/C-molecule/sample/dmc-C12-e72-ae/C12-dmc.xml b/tests/performance/C-molecule/sample/dmc-C12-e72-ae/C12-dmc.xml index 24140bde44..fc682c5da0 100644 --- a/tests/performance/C-molecule/sample/dmc-C12-e72-ae/C12-dmc.xml +++ b/tests/performance/C-molecule/sample/dmc-C12-e72-ae/C12-dmc.xml @@ -70,7 +70,6 @@ 1 - 1 5 5 1 @@ -81,7 +80,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/C-molecule/sample/dmc-C18-e108-ae/C18-dmc.xml b/tests/performance/C-molecule/sample/dmc-C18-e108-ae/C18-dmc.xml index f7c622ac93..aea19154b6 100644 --- a/tests/performance/C-molecule/sample/dmc-C18-e108-ae/C18-dmc.xml +++ b/tests/performance/C-molecule/sample/dmc-C18-e108-ae/C18-dmc.xml @@ -76,7 +76,6 @@ 1 - 1 5 5 1 @@ -87,7 +86,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/C-molecule/sample/dmc-C18-e72-pp/C18-dmc.xml b/tests/performance/C-molecule/sample/dmc-C18-e72-pp/C18-dmc.xml index d4de3c9ff6..28be356bc1 100644 --- a/tests/performance/C-molecule/sample/dmc-C18-e72-pp/C18-dmc.xml +++ b/tests/performance/C-molecule/sample/dmc-C18-e72-pp/C18-dmc.xml @@ -78,7 +78,6 @@ 1 - 1 5 5 1 @@ -89,7 +88,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/C-molecule/sample/dmc-C24-e144-ae/C24-dmc.xml b/tests/performance/C-molecule/sample/dmc-C24-e144-ae/C24-dmc.xml index 20155f86bb..1adf208eb1 100644 --- a/tests/performance/C-molecule/sample/dmc-C24-e144-ae/C24-dmc.xml +++ b/tests/performance/C-molecule/sample/dmc-C24-e144-ae/C24-dmc.xml @@ -82,7 +82,6 @@ 1 - 1 5 5 1 @@ -93,7 +92,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/C-molecule/sample/dmc-C24-e96-pp/C24-dmc.xml b/tests/performance/C-molecule/sample/dmc-C24-e96-pp/C24-dmc.xml index b3b6076df7..fd2d4a5fd7 100644 --- a/tests/performance/C-molecule/sample/dmc-C24-e96-pp/C24-dmc.xml +++ b/tests/performance/C-molecule/sample/dmc-C24-e96-pp/C24-dmc.xml @@ -84,7 +84,6 @@ 1 - 1 5 5 1 @@ -95,7 +94,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/C-molecule/sample/dmc-C30-e120-pp/C30-dmc.xml b/tests/performance/C-molecule/sample/dmc-C30-e120-pp/C30-dmc.xml index 470da7c606..4b7a402c4e 100644 --- a/tests/performance/C-molecule/sample/dmc-C30-e120-pp/C30-dmc.xml +++ b/tests/performance/C-molecule/sample/dmc-C30-e120-pp/C30-dmc.xml @@ -90,7 +90,6 @@ 1 - 1 5 5 1 @@ -101,7 +100,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/C-molecule/sample/dmc-C30-e180-ae/C30-dmc.xml b/tests/performance/C-molecule/sample/dmc-C30-e180-ae/C30-dmc.xml index 1231916744..fdbef3e2f7 100644 --- a/tests/performance/C-molecule/sample/dmc-C30-e180-ae/C30-dmc.xml +++ b/tests/performance/C-molecule/sample/dmc-C30-e180-ae/C30-dmc.xml @@ -88,7 +88,6 @@ 1 - 1 5 5 1 @@ -99,7 +98,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/C-molecule/sample/dmc-C60-e240-pp/C60-dmc.xml b/tests/performance/C-molecule/sample/dmc-C60-e240-pp/C60-dmc.xml index 19b1913f0e..1e495ec578 100644 --- a/tests/performance/C-molecule/sample/dmc-C60-e240-pp/C60-dmc.xml +++ b/tests/performance/C-molecule/sample/dmc-C60-e240-pp/C60-dmc.xml @@ -120,7 +120,6 @@ 1 - 1 5 5 1 @@ -131,7 +130,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a1024-e12288-cpu-J3/NiO-fcc-S256-dmc.xml b/tests/performance/NiO/sample/dmc-a1024-e12288-cpu-J3/NiO-fcc-S256-dmc.xml index 05a65c2c08..5ef12989d8 100644 --- a/tests/performance/NiO/sample/dmc-a1024-e12288-cpu-J3/NiO-fcc-S256-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a1024-e12288-cpu-J3/NiO-fcc-S256-dmc.xml @@ -1250,7 +1250,6 @@ 1 - 1 5 5 1 @@ -1261,7 +1260,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a1024-e12288-cpu/NiO-fcc-S256-dmc.xml b/tests/performance/NiO/sample/dmc-a1024-e12288-cpu/NiO-fcc-S256-dmc.xml index 9e5d9051c0..3ffeaa71a7 100644 --- a/tests/performance/NiO/sample/dmc-a1024-e12288-cpu/NiO-fcc-S256-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a1024-e12288-cpu/NiO-fcc-S256-dmc.xml @@ -1237,7 +1237,6 @@ 1 - 1 5 5 1 @@ -1248,7 +1247,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a1024-e12288-gpu/NiO-fcc-S256-dmc.xml b/tests/performance/NiO/sample/dmc-a1024-e12288-gpu/NiO-fcc-S256-dmc.xml index e07ad4e722..197ff3a6e5 100644 --- a/tests/performance/NiO/sample/dmc-a1024-e12288-gpu/NiO-fcc-S256-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a1024-e12288-gpu/NiO-fcc-S256-dmc.xml @@ -1236,7 +1236,6 @@ 32 - 1 5 5 1 @@ -1247,7 +1246,6 @@ 32 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a128-e1536-cpu-J3/NiO-fcc-S32-dmc.xml b/tests/performance/NiO/sample/dmc-a128-e1536-cpu-J3/NiO-fcc-S32-dmc.xml index e712452f6c..91dc2ef72c 100644 --- a/tests/performance/NiO/sample/dmc-a128-e1536-cpu-J3/NiO-fcc-S32-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a128-e1536-cpu-J3/NiO-fcc-S32-dmc.xml @@ -242,7 +242,6 @@ 1 - 1 5 5 1 @@ -253,7 +252,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a128-e1536-cpu/NiO-fcc-S32-dmc.xml b/tests/performance/NiO/sample/dmc-a128-e1536-cpu/NiO-fcc-S32-dmc.xml index d82f1c2af1..504ecd7831 100644 --- a/tests/performance/NiO/sample/dmc-a128-e1536-cpu/NiO-fcc-S32-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a128-e1536-cpu/NiO-fcc-S32-dmc.xml @@ -229,7 +229,6 @@ 1 - 1 5 5 1 @@ -240,7 +239,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a128-e1536-gpu/NiO-fcc-S32-dmc.xml b/tests/performance/NiO/sample/dmc-a128-e1536-gpu/NiO-fcc-S32-dmc.xml index 849ff37491..75a470cedf 100644 --- a/tests/performance/NiO/sample/dmc-a128-e1536-gpu/NiO-fcc-S32-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a128-e1536-gpu/NiO-fcc-S32-dmc.xml @@ -228,7 +228,6 @@ 32 - 1 5 5 1 @@ -239,7 +238,6 @@ 32 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a16-e192-cpu-J3/NiO-fcc-S4-dmc.xml b/tests/performance/NiO/sample/dmc-a16-e192-cpu-J3/NiO-fcc-S4-dmc.xml index 2267844f7c..62eccdd408 100644 --- a/tests/performance/NiO/sample/dmc-a16-e192-cpu-J3/NiO-fcc-S4-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a16-e192-cpu-J3/NiO-fcc-S4-dmc.xml @@ -116,7 +116,6 @@ 1 - 1 5 5 1 @@ -127,7 +126,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a16-e192-cpu/NiO-fcc-S4-dmc.xml b/tests/performance/NiO/sample/dmc-a16-e192-cpu/NiO-fcc-S4-dmc.xml index 02b1b89716..5e5b94238e 100644 --- a/tests/performance/NiO/sample/dmc-a16-e192-cpu/NiO-fcc-S4-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a16-e192-cpu/NiO-fcc-S4-dmc.xml @@ -103,7 +103,6 @@ 1 - 1 5 5 1 @@ -114,7 +113,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a16-e192-gpu/NiO-fcc-S4-dmc.xml b/tests/performance/NiO/sample/dmc-a16-e192-gpu/NiO-fcc-S4-dmc.xml index 70f2b61672..9d7bce92de 100644 --- a/tests/performance/NiO/sample/dmc-a16-e192-gpu/NiO-fcc-S4-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a16-e192-gpu/NiO-fcc-S4-dmc.xml @@ -102,7 +102,6 @@ 32 - 1 5 5 1 @@ -113,7 +112,6 @@ 32 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a192-e2304-cpu-J3/NiO-fcc-S48-dmc.xml b/tests/performance/NiO/sample/dmc-a192-e2304-cpu-J3/NiO-fcc-S48-dmc.xml index 7aa3795aa5..9192276077 100644 --- a/tests/performance/NiO/sample/dmc-a192-e2304-cpu-J3/NiO-fcc-S48-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a192-e2304-cpu-J3/NiO-fcc-S48-dmc.xml @@ -314,7 +314,6 @@ 1 - 1 5 5 1 @@ -325,7 +324,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a192-e2304-cpu/NiO-fcc-S48-dmc.xml b/tests/performance/NiO/sample/dmc-a192-e2304-cpu/NiO-fcc-S48-dmc.xml index 5de59dcbb0..6560cf35ba 100644 --- a/tests/performance/NiO/sample/dmc-a192-e2304-cpu/NiO-fcc-S48-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a192-e2304-cpu/NiO-fcc-S48-dmc.xml @@ -301,7 +301,6 @@ 1 - 1 5 5 1 @@ -312,7 +311,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a192-e2304-gpu/NiO-fcc-S48-dmc.xml b/tests/performance/NiO/sample/dmc-a192-e2304-gpu/NiO-fcc-S48-dmc.xml index d1b4b8f6b6..ad10f882e8 100644 --- a/tests/performance/NiO/sample/dmc-a192-e2304-gpu/NiO-fcc-S48-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a192-e2304-gpu/NiO-fcc-S48-dmc.xml @@ -300,7 +300,6 @@ 32 - 1 5 5 1 @@ -311,7 +310,6 @@ 32 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a256-e3072-cpu-J3/NiO-fcc-S64-dmc.xml b/tests/performance/NiO/sample/dmc-a256-e3072-cpu-J3/NiO-fcc-S64-dmc.xml index 4b7bfa3350..ef7643e5cd 100644 --- a/tests/performance/NiO/sample/dmc-a256-e3072-cpu-J3/NiO-fcc-S64-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a256-e3072-cpu-J3/NiO-fcc-S64-dmc.xml @@ -386,7 +386,6 @@ 1 - 1 5 5 1 @@ -397,7 +396,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a256-e3072-cpu/NiO-fcc-S64-dmc.xml b/tests/performance/NiO/sample/dmc-a256-e3072-cpu/NiO-fcc-S64-dmc.xml index ccd9729845..486e2aa504 100644 --- a/tests/performance/NiO/sample/dmc-a256-e3072-cpu/NiO-fcc-S64-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a256-e3072-cpu/NiO-fcc-S64-dmc.xml @@ -373,7 +373,6 @@ 1 - 1 5 5 1 @@ -384,7 +383,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a256-e3072-gpu/NiO-fcc-S64-dmc.xml b/tests/performance/NiO/sample/dmc-a256-e3072-gpu/NiO-fcc-S64-dmc.xml index dd25a45fec..058d595d2b 100644 --- a/tests/performance/NiO/sample/dmc-a256-e3072-gpu/NiO-fcc-S64-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a256-e3072-gpu/NiO-fcc-S64-dmc.xml @@ -372,7 +372,6 @@ 32 - 1 5 5 1 @@ -383,7 +382,6 @@ 32 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a32-e384-cpu-J3/NiO-fcc-S8-dmc.xml b/tests/performance/NiO/sample/dmc-a32-e384-cpu-J3/NiO-fcc-S8-dmc.xml index 657fbacfcf..ff4313d9e7 100644 --- a/tests/performance/NiO/sample/dmc-a32-e384-cpu-J3/NiO-fcc-S8-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a32-e384-cpu-J3/NiO-fcc-S8-dmc.xml @@ -134,7 +134,6 @@ 1 - 1 5 5 1 @@ -145,7 +144,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a32-e384-cpu/NiO-fcc-S8-dmc.xml b/tests/performance/NiO/sample/dmc-a32-e384-cpu/NiO-fcc-S8-dmc.xml index 5e87002ecf..1354662927 100644 --- a/tests/performance/NiO/sample/dmc-a32-e384-cpu/NiO-fcc-S8-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a32-e384-cpu/NiO-fcc-S8-dmc.xml @@ -121,7 +121,6 @@ 1 - 1 5 5 1 @@ -132,7 +131,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a32-e384-gpu/NiO-fcc-S8-dmc.xml b/tests/performance/NiO/sample/dmc-a32-e384-gpu/NiO-fcc-S8-dmc.xml index e7d2139ca1..f6733f1818 100644 --- a/tests/performance/NiO/sample/dmc-a32-e384-gpu/NiO-fcc-S8-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a32-e384-gpu/NiO-fcc-S8-dmc.xml @@ -120,7 +120,6 @@ 32 - 1 5 5 1 @@ -131,7 +130,6 @@ 32 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a4-e48-cpu-J3/NiO-fcc-S1-dmc.xml b/tests/performance/NiO/sample/dmc-a4-e48-cpu-J3/NiO-fcc-S1-dmc.xml index 7ff04f469a..4be97e73a9 100644 --- a/tests/performance/NiO/sample/dmc-a4-e48-cpu-J3/NiO-fcc-S1-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a4-e48-cpu-J3/NiO-fcc-S1-dmc.xml @@ -103,7 +103,6 @@ 1 - 1 5 5 1 @@ -114,7 +113,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a4-e48-cpu/NiO-fcc-S1-dmc.xml b/tests/performance/NiO/sample/dmc-a4-e48-cpu/NiO-fcc-S1-dmc.xml index f78aa706e1..ecf15fc64f 100644 --- a/tests/performance/NiO/sample/dmc-a4-e48-cpu/NiO-fcc-S1-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a4-e48-cpu/NiO-fcc-S1-dmc.xml @@ -90,7 +90,6 @@ 1 - 1 5 5 1 @@ -101,7 +100,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a4-e48-gpu/NiO-fcc-S1-dmc.xml b/tests/performance/NiO/sample/dmc-a4-e48-gpu/NiO-fcc-S1-dmc.xml index 94b41f5728..19838d7837 100644 --- a/tests/performance/NiO/sample/dmc-a4-e48-gpu/NiO-fcc-S1-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a4-e48-gpu/NiO-fcc-S1-dmc.xml @@ -89,7 +89,6 @@ 32 - 1 5 5 1 @@ -100,7 +99,6 @@ 32 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a512-e6144-cpu-J3/NiO-fcc-S128-dmc.xml b/tests/performance/NiO/sample/dmc-a512-e6144-cpu-J3/NiO-fcc-S128-dmc.xml index e824ce41c6..7511f39898 100644 --- a/tests/performance/NiO/sample/dmc-a512-e6144-cpu-J3/NiO-fcc-S128-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a512-e6144-cpu-J3/NiO-fcc-S128-dmc.xml @@ -674,7 +674,6 @@ 1 - 1 5 5 1 @@ -685,7 +684,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a512-e6144-cpu/NiO-fcc-S128-dmc.xml b/tests/performance/NiO/sample/dmc-a512-e6144-cpu/NiO-fcc-S128-dmc.xml index 29328b6601..7929037b21 100644 --- a/tests/performance/NiO/sample/dmc-a512-e6144-cpu/NiO-fcc-S128-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a512-e6144-cpu/NiO-fcc-S128-dmc.xml @@ -661,7 +661,6 @@ 1 - 1 5 5 1 @@ -672,7 +671,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a512-e6144-gpu/NiO-fcc-S128-dmc.xml b/tests/performance/NiO/sample/dmc-a512-e6144-gpu/NiO-fcc-S128-dmc.xml index e92e6366fb..482d144f3f 100644 --- a/tests/performance/NiO/sample/dmc-a512-e6144-gpu/NiO-fcc-S128-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a512-e6144-gpu/NiO-fcc-S128-dmc.xml @@ -660,7 +660,6 @@ 32 - 1 5 5 1 @@ -671,7 +670,6 @@ 32 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a64-e768-cpu-J3/NiO-fcc-S16-dmc.xml b/tests/performance/NiO/sample/dmc-a64-e768-cpu-J3/NiO-fcc-S16-dmc.xml index 54aabfda1f..593f54b2d2 100644 --- a/tests/performance/NiO/sample/dmc-a64-e768-cpu-J3/NiO-fcc-S16-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a64-e768-cpu-J3/NiO-fcc-S16-dmc.xml @@ -170,7 +170,6 @@ 1 - 1 5 5 1 @@ -181,7 +180,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a64-e768-cpu/NiO-fcc-S16-dmc.xml b/tests/performance/NiO/sample/dmc-a64-e768-cpu/NiO-fcc-S16-dmc.xml index 30716baa43..d4e21fdc35 100644 --- a/tests/performance/NiO/sample/dmc-a64-e768-cpu/NiO-fcc-S16-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a64-e768-cpu/NiO-fcc-S16-dmc.xml @@ -157,7 +157,6 @@ 1 - 1 5 5 1 @@ -168,7 +167,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a64-e768-gpu/NiO-fcc-S16-dmc.xml b/tests/performance/NiO/sample/dmc-a64-e768-gpu/NiO-fcc-S16-dmc.xml index 759985a784..e32ac4f4a0 100644 --- a/tests/performance/NiO/sample/dmc-a64-e768-gpu/NiO-fcc-S16-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a64-e768-gpu/NiO-fcc-S16-dmc.xml @@ -156,7 +156,6 @@ 32 - 1 5 5 1 @@ -167,7 +166,6 @@ 32 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a8-e96-cpu-J3/NiO-fcc-S2-dmc.xml b/tests/performance/NiO/sample/dmc-a8-e96-cpu-J3/NiO-fcc-S2-dmc.xml index 214f89b810..87163d0335 100644 --- a/tests/performance/NiO/sample/dmc-a8-e96-cpu-J3/NiO-fcc-S2-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a8-e96-cpu-J3/NiO-fcc-S2-dmc.xml @@ -107,7 +107,6 @@ 1 - 1 5 5 1 @@ -118,7 +117,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a8-e96-cpu/NiO-fcc-S2-dmc.xml b/tests/performance/NiO/sample/dmc-a8-e96-cpu/NiO-fcc-S2-dmc.xml index 289113afc6..4e1c1f3e46 100644 --- a/tests/performance/NiO/sample/dmc-a8-e96-cpu/NiO-fcc-S2-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a8-e96-cpu/NiO-fcc-S2-dmc.xml @@ -94,7 +94,6 @@ 1 - 1 5 5 1 @@ -105,7 +104,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a8-e96-gpu/NiO-fcc-S2-dmc.xml b/tests/performance/NiO/sample/dmc-a8-e96-gpu/NiO-fcc-S2-dmc.xml index a8cbcf83e1..21a7b204f8 100644 --- a/tests/performance/NiO/sample/dmc-a8-e96-gpu/NiO-fcc-S2-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a8-e96-gpu/NiO-fcc-S2-dmc.xml @@ -93,7 +93,6 @@ 32 - 1 5 5 1 @@ -104,7 +103,6 @@ 32 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a96-e1152-cpu-J3/NiO-fcc-S24-dmc.xml b/tests/performance/NiO/sample/dmc-a96-e1152-cpu-J3/NiO-fcc-S24-dmc.xml index 5f5d841ab2..35fa770358 100644 --- a/tests/performance/NiO/sample/dmc-a96-e1152-cpu-J3/NiO-fcc-S24-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a96-e1152-cpu-J3/NiO-fcc-S24-dmc.xml @@ -206,7 +206,6 @@ 1 - 1 5 5 1 @@ -217,7 +216,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a96-e1152-cpu/NiO-fcc-S24-dmc.xml b/tests/performance/NiO/sample/dmc-a96-e1152-cpu/NiO-fcc-S24-dmc.xml index fabe2fa89b..9b43d36bac 100644 --- a/tests/performance/NiO/sample/dmc-a96-e1152-cpu/NiO-fcc-S24-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a96-e1152-cpu/NiO-fcc-S24-dmc.xml @@ -193,7 +193,6 @@ 1 - 1 5 5 1 @@ -204,7 +203,6 @@ 1 - 1 5 5 1 diff --git a/tests/performance/NiO/sample/dmc-a96-e1152-gpu/NiO-fcc-S24-dmc.xml b/tests/performance/NiO/sample/dmc-a96-e1152-gpu/NiO-fcc-S24-dmc.xml index 92566903f5..0e6fd968ff 100644 --- a/tests/performance/NiO/sample/dmc-a96-e1152-gpu/NiO-fcc-S24-dmc.xml +++ b/tests/performance/NiO/sample/dmc-a96-e1152-gpu/NiO-fcc-S24-dmc.xml @@ -192,7 +192,6 @@ 32 - 1 5 5 1 @@ -203,7 +202,6 @@ 32 - 1 5 5 1 From 23aa670aafb68dd1522a6ac0ae84815c7a5c9f25 Mon Sep 17 00:00:00 2001 From: Ye Luo Date: Tue, 2 Mar 2021 12:26:55 -0600 Subject: [PATCH 2/4] Print out a message when parsing input XML. --- src/QMCDrivers/DMC/DMCDriverInput.cpp | 1 + src/QMCDrivers/DMC/DMCFactoryNew.cpp | 5 +++++ src/QMCDrivers/VMC/VMCFactoryNew.cpp | 5 +++++ src/QMCDrivers/WFOpt/QMCWFOptFactoryNew.cpp | 10 ++++++++++ 4 files changed, 21 insertions(+) diff --git a/src/QMCDrivers/DMC/DMCDriverInput.cpp b/src/QMCDrivers/DMC/DMCDriverInput.cpp index 3c8fb4e133..be88fa6610 100644 --- a/src/QMCDrivers/DMC/DMCDriverInput.cpp +++ b/src/QMCDrivers/DMC/DMCDriverInput.cpp @@ -54,6 +54,7 @@ void DMCDriverInput::readXML(xmlNodePtr node) app_summary() << " Using Non-local T-moves v3, an approximation to v1"; else app_summary() << " Using Locality Approximation"; + app_summary() << std::endl; // TODO: similar check for alpha and gamma if (max_age_ < 0) diff --git a/src/QMCDrivers/DMC/DMCFactoryNew.cpp b/src/QMCDrivers/DMC/DMCFactoryNew.cpp index 3a7f6d6092..cbfe12a44c 100644 --- a/src/QMCDrivers/DMC/DMCFactoryNew.cpp +++ b/src/QMCDrivers/DMC/DMCFactoryNew.cpp @@ -21,6 +21,11 @@ QMCDriverInterface* DMCFactoryNew::create(const ProjectData& project_data, MCPop comm->barrier_and_abort("DMC batched driver is not supported by legacy CUDA builds."); #endif + app_summary() << "\n========================================" + "\n Reading DMC driver XML input section" + "\n========================================" + << std::endl; + QMCDriverInput qmcdriver_input; qmcdriver_input.readXML(input_node_); DMCDriverInput dmcdriver_input; diff --git a/src/QMCDrivers/VMC/VMCFactoryNew.cpp b/src/QMCDrivers/VMC/VMCFactoryNew.cpp index 2396036af9..5e438dea1f 100644 --- a/src/QMCDrivers/VMC/VMCFactoryNew.cpp +++ b/src/QMCDrivers/VMC/VMCFactoryNew.cpp @@ -29,6 +29,11 @@ QMCDriverInterface* VMCFactoryNew::create(const ProjectData& project_data, comm->barrier_and_abort("VMC batched driver is not supported by legacy CUDA builds."); #endif + app_summary() << "\n========================================" + "\n Reading VMC driver XML input section" + "\n========================================" + << std::endl; + QMCDriverInput qmcdriver_input; qmcdriver_input.readXML(input_node_); VMCDriverInput vmcdriver_input; diff --git a/src/QMCDrivers/WFOpt/QMCWFOptFactoryNew.cpp b/src/QMCDrivers/WFOpt/QMCWFOptFactoryNew.cpp index 3d1d7ed49e..632370b106 100644 --- a/src/QMCDrivers/WFOpt/QMCWFOptFactoryNew.cpp +++ b/src/QMCDrivers/WFOpt/QMCWFOptFactoryNew.cpp @@ -15,6 +15,11 @@ QMCOptimizeBatched* QMCWFOptFactoryNew(xmlNodePtr cur, SampleStack& samples, Communicate* comm) { + app_summary() << "\n========================================" + "\n Reading WFOpt driver XML input section" + "\n========================================" + << std::endl; + QMCDriverInput qmcdriver_input; qmcdriver_input.readXML(cur); VMCDriverInput vmcdriver_input; @@ -32,6 +37,11 @@ QMCFixedSampleLinearOptimizeBatched* QMCWFOptLinearFactoryNew(xmlNodePtr cur, SampleStack& samples, Communicate* comm) { + app_summary() << "\n========================================" + "\n Reading WFOpt driver XML input section" + "\n========================================" + << std::endl; + QMCDriverInput qmcdriver_input; qmcdriver_input.readXML(cur); VMCDriverInput vmcdriver_input; From 2df48f47eaec8fcd3cfb0683b7dd954fc6670b2f Mon Sep 17 00:00:00 2001 From: Ye Luo Date: Tue, 2 Mar 2021 12:53:05 -0600 Subject: [PATCH 3/4] Update driver input parsing printing. --- src/QMCDrivers/QMCDriverInput.cpp | 5 +++++ src/QMCDrivers/QMCDriverNew.cpp | 5 ----- src/QMCDrivers/VMC/VMCBatched.cpp | 5 ----- src/QMCDrivers/VMC/VMCDriverInput.cpp | 18 +++++++++++------- src/QMCDrivers/tests/ValidQMCInputSections.h | 2 -- src/QMCDrivers/tests/test_QMCDriverInput.cpp | 6 ++++-- src/QMCDrivers/tests/test_VMCDriverInput.cpp | 4 ++-- tests/molecules/He_ae/det_He_opt_batch.xml | 3 +-- .../diamondC_1x1x1_pp/det_qmc_param_grad.xml | 7 +++---- 9 files changed, 26 insertions(+), 29 deletions(-) diff --git a/src/QMCDrivers/QMCDriverInput.cpp b/src/QMCDrivers/QMCDriverInput.cpp index a1a20f6ce0..095dd26048 100644 --- a/src/QMCDrivers/QMCDriverInput.cpp +++ b/src/QMCDrivers/QMCDriverInput.cpp @@ -120,6 +120,11 @@ void QMCDriverInput::readXML(xmlNodePtr cur) } crowd_serialize_walkers_ = serialize_walkers == "yes"; + if (crowd_serialize_walkers_) + app_summary() << " Batched operations are serialized over walkers." << std::endl; + if (scoped_profiling_) + app_summary() << " Profiler data collection is enabled in this driver scope." << std::endl; + if (check_point_period_.period < 1) check_point_period_.period = max_blocks_; diff --git a/src/QMCDrivers/QMCDriverNew.cpp b/src/QMCDrivers/QMCDriverNew.cpp index 77aaf57f73..d35179d4b7 100644 --- a/src/QMCDrivers/QMCDriverNew.cpp +++ b/src/QMCDrivers/QMCDriverNew.cpp @@ -134,11 +134,6 @@ void QMCDriverNew::checkNumCrowdsLTNumThreads(const int num_crowds) */ void QMCDriverNew::startup(xmlNodePtr cur, QMCDriverNew::AdjustedWalkerCounts awc) { - if (driver_scope_profiler_.isActive()) - app_summary() << " Profiler data collection is enabled in this driver scope." << std::endl; - if (!dispatchers_.are_walkers_batched()) - app_summary() << " Batched operations are serialized over walkers." << std::endl; - app_summary() << this->QMCType << " Driver running with target_walkers = " << awc.global_walkers << std::endl << " walkers_per_rank = " << awc.walkers_per_rank << std::endl << " num_crowds = " << awc.walkers_per_crowd.size() << std::endl diff --git a/src/QMCDrivers/VMC/VMCBatched.cpp b/src/QMCDrivers/VMC/VMCBatched.cpp index 2b832c802b..db52b7f6a0 100644 --- a/src/QMCDrivers/VMC/VMCBatched.cpp +++ b/src/QMCDrivers/VMC/VMCBatched.cpp @@ -234,11 +234,6 @@ void VMCBatched::process(xmlNodePtr node) adjustGlobalWalkerCount(myComm->size(), myComm->rank(), qmcdriver_input_.get_total_walkers(), qmcdriver_input_.get_walkers_per_rank(), 1.0, qmcdriver_input_.get_num_crowds()); - if (vmcdriver_input_.get_use_drift()) - app_log() << " Random walking with drift" << std::endl; - else - app_log() << " Random walking without drift" << std::endl; - Base::startup(node, awc); } catch (const UniformCommunicateError& ue) diff --git a/src/QMCDrivers/VMC/VMCDriverInput.cpp b/src/QMCDrivers/VMC/VMCDriverInput.cpp index 4228d2590d..8e8e2ed778 100644 --- a/src/QMCDrivers/VMC/VMCDriverInput.cpp +++ b/src/QMCDrivers/VMC/VMCDriverInput.cpp @@ -18,15 +18,19 @@ VMCDriverInput::VMCDriverInput(bool use_drift) : use_drift_(use_drift) {} void VMCDriverInput::readXML(xmlNodePtr node) { ParameterSet parameter_set_; - std::string use_drift("yes"); - parameter_set_.add(use_drift, "usedrift"); - parameter_set_.add(use_drift, "use_drift"); + std::string use_drift; + parameter_set_.add(use_drift, "usedrift", {"yes", "no"}); + parameter_set_.add(use_drift, "use_drift", {"yes", "no"}); parameter_set_.add(samples_, "samples"); - parameter_set_.add(samples_per_thread_, "samplesperthread"); - parameter_set_.add(steps_between_samples_, "stepsbetweensamples"); + parameter_set_.add(samples_per_thread_, "samplesperthread", {}, TagStatus::UNSUPPORTED); + parameter_set_.add(steps_between_samples_, "stepsbetweensamples", {}, TagStatus::UNSUPPORTED); parameter_set_.put(node); - if (use_drift == "no") - use_drift_ = false; + + use_drift_ = use_drift == "yes"; + if (use_drift_) + app_log() << " Random walking with drift" << std::endl; + else + app_log() << " Random walking without drift" << std::endl; } std::ostream& operator<<(std::ostream& o_stream, const VMCDriverInput& vmci) { return o_stream; } diff --git a/src/QMCDrivers/tests/ValidQMCInputSections.h b/src/QMCDrivers/tests/ValidQMCInputSections.h index 2680fc6896..cb35feb6af 100644 --- a/src/QMCDrivers/tests/ValidQMCInputSections.h +++ b/src/QMCDrivers/tests/ValidQMCInputSections.h @@ -43,7 +43,6 @@ constexpr std::array valid_vmc_input_sections{ 8 32 - 1 5 5 1 @@ -57,7 +56,6 @@ constexpr std::array valid_vmc_input_sections{ 1 1 - 1 5 5 1 diff --git a/src/QMCDrivers/tests/test_QMCDriverInput.cpp b/src/QMCDrivers/tests/test_QMCDriverInput.cpp index 38a9d86125..aff0dccfdf 100644 --- a/src/QMCDrivers/tests/test_QMCDriverInput.cpp +++ b/src/QMCDrivers/tests/test_QMCDriverInput.cpp @@ -32,8 +32,10 @@ TEST_CASE("QMCDriverInput readXML", "[drivers]") REQUIRE(qmcdriver_input.get_qmc_method().size() > 0); }; - std::for_each(testing::valid_vmc_input_sections.begin(), testing::valid_vmc_input_sections.end(), xml_test); + std::for_each(testing::valid_vmc_input_sections.begin() + testing::valid_vmc_input_vmc_batch_index, + testing::valid_vmc_input_sections.end(), xml_test); - std::for_each(testing::valid_dmc_input_sections.begin(), testing::valid_dmc_input_sections.end(), xml_test); + std::for_each(testing::valid_dmc_input_sections.begin() + testing::valid_dmc_input_dmc_batch_index, + testing::valid_dmc_input_sections.end(), xml_test); } } // namespace qmcplusplus diff --git a/src/QMCDrivers/tests/test_VMCDriverInput.cpp b/src/QMCDrivers/tests/test_VMCDriverInput.cpp index fab51d221b..8054189f37 100644 --- a/src/QMCDrivers/tests/test_VMCDriverInput.cpp +++ b/src/QMCDrivers/tests/test_VMCDriverInput.cpp @@ -18,7 +18,6 @@ namespace qmcplusplus { - TEST_CASE("VMCDriverInput readXML", "[drivers]") { auto xml_test = [](const char* driver_xml) { @@ -31,7 +30,8 @@ TEST_CASE("VMCDriverInput readXML", "[drivers]") REQUIRE(vmcdriver_input.get_use_drift() == false); }; - std::for_each(testing::valid_vmc_input_sections.begin(), testing::valid_vmc_input_sections.end(), xml_test); + std::for_each(testing::valid_vmc_input_sections.begin() + testing::valid_vmc_input_vmc_batch_index, + testing::valid_vmc_input_sections.end(), xml_test); } diff --git a/tests/molecules/He_ae/det_He_opt_batch.xml b/tests/molecules/He_ae/det_He_opt_batch.xml index dc53173694..48eacf0784 100644 --- a/tests/molecules/He_ae/det_He_opt_batch.xml +++ b/tests/molecules/He_ae/det_He_opt_batch.xml @@ -74,10 +74,9 @@ 5 1 - 1 2 1.0 - 1 + 1 5 1e-3 no diff --git a/tests/solids/diamondC_1x1x1_pp/det_qmc_param_grad.xml b/tests/solids/diamondC_1x1x1_pp/det_qmc_param_grad.xml index bf9aca49b6..58f3c16523 100644 --- a/tests/solids/diamondC_1x1x1_pp/det_qmc_param_grad.xml +++ b/tests/solids/diamondC_1x1x1_pp/det_qmc_param_grad.xml @@ -86,16 +86,15 @@ - 1 - 1 + 1 1 1 1 1 1.0 yes - yes - yes + yes + yes 1.0 0.0 From e88b60e13f19b3b4a378570eea1e889bd279ef0e Mon Sep 17 00:00:00 2001 From: Ye Luo Date: Tue, 2 Mar 2021 13:04:14 -0600 Subject: [PATCH 4/4] Remove unused input tags. --- src/QMCDrivers/VMC/VMCDriverInput.cpp | 2 -- src/QMCDrivers/VMC/VMCDriverInput.h | 8 ++------ 2 files changed, 2 insertions(+), 8 deletions(-) diff --git a/src/QMCDrivers/VMC/VMCDriverInput.cpp b/src/QMCDrivers/VMC/VMCDriverInput.cpp index 8e8e2ed778..8727b83973 100644 --- a/src/QMCDrivers/VMC/VMCDriverInput.cpp +++ b/src/QMCDrivers/VMC/VMCDriverInput.cpp @@ -22,8 +22,6 @@ void VMCDriverInput::readXML(xmlNodePtr node) parameter_set_.add(use_drift, "usedrift", {"yes", "no"}); parameter_set_.add(use_drift, "use_drift", {"yes", "no"}); parameter_set_.add(samples_, "samples"); - parameter_set_.add(samples_per_thread_, "samplesperthread", {}, TagStatus::UNSUPPORTED); - parameter_set_.add(steps_between_samples_, "stepsbetweensamples", {}, TagStatus::UNSUPPORTED); parameter_set_.put(node); use_drift_ = use_drift == "yes"; diff --git a/src/QMCDrivers/VMC/VMCDriverInput.h b/src/QMCDrivers/VMC/VMCDriverInput.h index 14ea7f58ef..daf20047c9 100644 --- a/src/QMCDrivers/VMC/VMCDriverInput.h +++ b/src/QMCDrivers/VMC/VMCDriverInput.h @@ -36,17 +36,13 @@ class VMCDriverInput * Do not write out blocks of gets for variables like this * there is are code_generation tools in QMCPACK_ROOT/utils/code_tools */ - bool use_drift_ = true; - IndexType samples_per_thread_ = -1; - IndexType samples_ = -1; - IndexType steps_between_samples_ = -1; + bool use_drift_ = true; + IndexType samples_ = -1; /** @} */ public: bool get_use_drift() const { return use_drift_; } - IndexType get_samples_per_thread() const { return samples_per_thread_; } IndexType get_samples() const { return samples_; } - IndexType get_steps_between_samples() const { return steps_between_samples_; } friend std::ostream& operator<<(std::ostream& o_stream, const VMCDriverInput& vmci); };