Rename graphte perf test from C to C-graphite

Also adjust VMC timestep to 1.0

tests/performance/C-graphite/CMakeLists.txt

@@ -1,20 +1,20 @@
 
-# C benchmark tests
+# C-graphite benchmark tests
 
 # Input variables
-# QMC_DATA - C subdirectory should contain the *.h5 files
+# QMC_DATA - C-graphite subdirectory should contain the *.h5 files
 
-FUNCTION(ADD_C_TEST TEST_NAME TEST_DIR INPUT_FILE H5_FILE)
+FUNCTION(ADD_C_GRAPHITE_TEST TEST_NAME TEST_DIR INPUT_FILE H5_FILE)
   MESSAGE("Adding test ${TEST_NAME}")
-  SET (WDIR "${qmcpack_BINARY_DIR}/tests/performance/C/${TEST_DIR}")
-  SET (SDIR "${CMAKE_SOURCE_DIR}/tests/performance/C/sample/${TEST_DIR}")
+  SET (WDIR "${qmcpack_BINARY_DIR}/tests/performance/C-graphite/${TEST_DIR}")
+  SET (SDIR "${CMAKE_SOURCE_DIR}/tests/performance/C-graphite/sample/${TEST_DIR}")
 
   SET(QMC_APP "${qmcpack_BINARY_DIR}/bin/qmcpack")
   IF (ENABLE_TIMERS)
     SET(PERF_ARGS "--enable-timers=fine")
   ENDIF()
 
-  SET (PPDIR "${CMAKE_SOURCE_DIR}/tests/performance/C")
+  SET (PPDIR "${CMAKE_SOURCE_DIR}/tests/performance/C-graphite")
 
   EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E copy_directory ${SDIR} ${WDIR})
 
@@ -24,7 +24,7 @@ FUNCTION(ADD_C_TEST TEST_NAME TEST_DIR INPUT_FILE H5_FILE)
     MAYBE_SYMLINK(${F} ${WDIR}/../${R})
   ENDFOREACH()
 
-  MAYBE_SYMLINK("${QMC_DATA}/C/${H5_FILE}" "${WDIR}/../${H5_FILE}")
+  MAYBE_SYMLINK("${QMC_DATA}/C-graphite/${H5_FILE}" "${WDIR}/../${H5_FILE}")
 
   SET(PROCS 1)
   SET(THREADS 16)
@@ -50,8 +50,8 @@ ENDFUNCTION()
 
 IF (NOT QMC_DATA)
   MESSAGE("QMC_DATA not set. Performance tests not added.")
-ELSEIF(NOT EXISTS ${QMC_DATA}/C)
-  MESSAGE("C directory under QMC_DATA does not exist. C performance tests not added.")
+ELSEIF(NOT EXISTS ${QMC_DATA}/C-graphite)
+  MESSAGE("C-graphite directory under QMC_DATA does not exist. C-graphite performance tests not added.")
 ELSE()
 
   # *.h5 files and md5 sums
@@ -66,7 +66,7 @@ ELSE()
         LIST(REMOVE_ITEM C_SIZES ${SIZE})
       ENDIF()
     ENDFOREACH()
-    MESSAGE("C sizes to benchmark: ${C_SIZES}")
+    MESSAGE("C-graphite sizes to benchmark: ${C_SIZES}")
   ENDIF()
 
   IF (QMC_CUDA)
@@ -78,15 +78,15 @@ ELSE()
   FILE(COPY ${CMAKE_CURRENT_SOURCE_DIR}/../NiO/process_perf.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
   FOREACH(SIZE IN LISTS C_SIZES)
-    SET(PERF_TEST performance-C-${COMPUTE_TYPE}-S${SIZE}-1-16)
+    SET(PERF_TEST performance-C-graphite-${COMPUTE_TYPE}-S${SIZE}-1-16)
     SET(TEST_DIR dmc-S${SIZE}-${COMPUTE_TYPE})
     SET(INPUT_FILE C-graphite-S${SIZE}-dmc.xml)
 # H5 filename is fixed consistent with CORAL name, but should be templated if a range of carbon sizes is added
     SET(H5_FILE lda.pwscf.h5)
 #    SET(H5_FILE C-graphite-supertwist111-supershift000-S${SIZE}.h5)
-    SET(H5_FULL_PATH "${QMC_DATA}/C/${H5_FILE}")
+    SET(H5_FULL_PATH "${QMC_DATA}/C-graphite/${H5_FILE}")
     IF (EXISTS ${H5_FULL_PATH})
-      ADD_C_TEST(${PERF_TEST} ${TEST_DIR} ${INPUT_FILE} ${H5_FILE})
+      ADD_C_GRAPHITE_TEST(${PERF_TEST} ${TEST_DIR} ${INPUT_FILE} ${H5_FILE})
     ELSE()
       MESSAGE("${PERF_TEST} not added because the corresponding h5 file not found: ${H5_FULL_PATH}")
     ENDIF()

tests/performance/C-graphite/README

@@ -37,7 +37,7 @@ VMC with drift term included (iii) DMC with constant population.
 
 3. Requirements
 
-Download the necessary C h5 orbital file from the following link
+Download the necessary C-graphite h5 orbital file from the following link
 
 https://anl.box.com/s/j5d6jeazpgx5441s04ajtv77iogoyjsh
 
@@ -50,6 +50,8 @@ $ md5sum *.h5
 $ ls -l *.h5
 3187556652 lda.pwscf.h5
 
+The h5 file should be placed in a directory labeled C-graphite.
+
 4. Throughput metric
 5. Benchmarking with ctest
 6. Running the benchmarks manually

tests/performance/C-graphite/sample/dmc-S256-cpu/C-graphite-S256-dmc.xml

@@ -47,7 +47,7 @@
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  16 </parameter>
     <parameter name="blocks">                 2 </parameter>
-    <parameter name="timestep">             2.0 </parameter>
+    <parameter name="timestep">             1.0 </parameter>
     <parameter name="usedrift">              no </parameter>
   </qmc>
   <qmc method="vmc" move="pbyp" gpu="yes">
@@ -58,7 +58,7 @@
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  16 </parameter>
     <parameter name="blocks">                 2 </parameter>
-    <parameter name="timestep">             2.0 </parameter>
+    <parameter name="timestep">             1.0 </parameter>
     <parameter name="usedrift">             yes </parameter>
   </qmc>
   <qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">

tests/performance/C-graphite/sample/dmc-S256-gpu/C-graphite-S256-dmc.xml

@@ -47,7 +47,7 @@
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  16 </parameter>
     <parameter name="blocks">                 2 </parameter>
-    <parameter name="timestep">             2.0 </parameter>
+    <parameter name="timestep">             1.0 </parameter>
     <parameter name="usedrift">              no </parameter>
   </qmc>
   <qmc method="vmc" move="pbyp" gpu="yes">
@@ -58,7 +58,7 @@
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  16 </parameter>
     <parameter name="blocks">                 2 </parameter>
-    <parameter name="timestep">             2.0 </parameter>
+    <parameter name="timestep">             1.0 </parameter>
     <parameter name="usedrift">             yes </parameter>
   </qmc>
   <qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">

tests/performance/CMakeLists.txt

@@ -4,5 +4,5 @@
 
 message("Adding performance tests for QMCPACK")
 # includes 
-SUBDIRS(NiO C)
+SUBDIRS(NiO C-graphite)