print memory usage using getrusage

CMakeLists.txt

@@ -479,6 +479,7 @@ endif()
 check_include_file(sys/stat.h HAVE_SYS_STAT_H)
 check_include_file(sys/types.h HAVE_SYS_TYPES_H)
 check_include_file(unistd.h HAVE_UNISTD_H)
+check_include_file(sys/resource.h HAVE_RESOURCE_H)
 if(MADNESS_TASK_PROFILING)
   check_include_file(execinfo.h HAVE_EXECINFO_H)
   check_include_file(cxxabi.h HAVE_CXXABI_H)

cmake/config.h.in

@@ -90,6 +90,9 @@
 #ifndef HAVE_UNISTD_H
 #cmakedefine HAVE_UNISTD_H 1
 #endif
+#ifndef HAVE_RESOURCE_H
+#cmakedefine HAVE_RESOURCE_H 1
+#endif
 #cmakedefine HAVE_ELEMENTAL_H 1
 #cmakedefine HAVE_EL_H 1
 

src/madness/chem/CCStructures.h

@@ -72,6 +72,18 @@ assign_name(const PotentialType& inp);
 std::string
 assign_name(const FuncType& inp);
 
+/// check memory usage using getrusage
+inline void print_memory_usage(const World& world) {
+    long mem=get_memory_usage();
+    std::string hostname=get_hostname();
+    std::stringstream ss;
+    ss << "memory usage of process "<< world.rank()<< " on "<< hostname<< ": "<< mem/1024/1024<<"MB";
+    std::string msg=ss.str();
+    auto memusage=world.gop.concat0(std::vector<std::string>(1,msg));
+    std::sort(memusage.begin(),memusage.end());
+    if (world.rank()==0) for (const auto& msg : memusage) print(msg);
+}
+
 // Little structure for formated output and to collect warnings
 // much room to improve
 struct CCMessenger {

src/madness/misc/misc.h

@@ -48,6 +48,10 @@ namespace madness {
     void gprofexit(int id, int nproc);
     /// creates a unique filename, using PBS ID if available
     std::string unique_fileid();
+
+    // get the memory usage of the current process in byte
+    long get_memory_usage();
+    std::string get_hostname();
 }
 
 #endif // MADNESS_MISC_MISC_H__INCLUDED

src/madness/misc/unique_filename.cc

@@ -5,21 +5,43 @@
 #include<madness/misc/misc.h>
 #include<madness/misc/ran.h>
 
+#if defined(HAVE_RESOURCE_H)
+#include <sys/resource.h>
+#endif
+
 namespace madness {
+    std::string unique_fileid() {
+        std::string uniqueFileName;
+
+        // Check if the PBS_JOBID environment variable is set
+        const char* pbsId = std::getenv("PBS_JOBID");
+        if (pbsId != nullptr) {
+            uniqueFileName =std::string(pbsId);
+        } else {
+            // If PBS_ID is not available, generate a random number
+            int randomNumber = RandomValue<int>();
+            uniqueFileName = std::to_string(randomNumber);
+        }
 
-std::string unique_fileid() {
-    std::string uniqueFileName;
+        return uniqueFileName;
+    }
 
-    // Check if the PBS_JOBID environment variable is set
-    const char* pbsId = std::getenv("PBS_JOBID");
-    if (pbsId != nullptr) {
-        uniqueFileName =std::string(pbsId);
-    } else {
-        // If PBS_ID is not available, generate a random number
-        int randomNumber = RandomValue<int>();
-        uniqueFileName = std::to_string(randomNumber);
+    long get_memory_usage() {
+        long mem = 0;
+//#ifdef HAVE_RESOURCE_H
+#if defined(HAVE_RESOURCE_H)
+        struct rusage usage;
+        getrusage(RUSAGE_SELF, &usage);
+        mem = usage.ru_maxrss;
+#endif
+        return mem;
     }
 
-    return uniqueFileName;
-}
-}
+    std::string get_hostname() {
+        char hostname[256];
+#if defined(HAVE_UNISTD_H)
+        gethostname(hostname, 256);
+#endif
+        return std::string(hostname);
+    }
+}