Feature: output the hardware information in both the command line and the running_scf log (#3127)

* feature: output the hardware information in both the command line and the running_scf log

* fix mpi output

* add rocm device info output

Author: denghuilu

source/module_esolver/esolver.cpp

@@ -1,5 +1,5 @@
 #include "esolver.h"
-
+#include "module_psi/kernels/device.h"
 #include "esolver_ks_pw.h"
 #include "esolver_sdft_pw.h"
 #ifdef __LCAO
@@ -81,6 +81,18 @@ namespace ModuleESolver
         }
 
         GlobalV::ofs_running << " The esolver type has been set to : " << esolver_type << std::endl;
+        auto device_info = GlobalV::device_flag;
+        for (char &c : device_info) {
+            if (std::islower(c)) {
+                c = std::toupper(c);
+            }
+        }
+        if (GlobalV::MY_RANK == 0) {
+            std::cout << " RUNNING WITH DEVICE     : " << device_info << " / "
+                      << psi::device::get_device_info(GlobalV::device_flag) << std::endl;
+        }
+        GlobalV::ofs_running << "\n RUNNING WITH DEVICE     : " << device_info << " / "
+                  << psi::device::get_device_info(GlobalV::device_flag) << std::endl;
         return esolver_type;
     }
 

source/module_psi/kernels/device.cpp

@@ -609,5 +609,46 @@ int get_device_kpar(const int& kpar) {
     return kpar;
 }
 
+std::string get_device_info(std::string device_flag) 
+{
+    std::string device_info = "Unknown";
+
+#if defined(__CUDA)
+    if (device_flag == "gpu") {
+        int dev = 0;
+        cudaDeviceProp deviceProp;
+        cudaGetDeviceProperties(&deviceProp, dev);
+        device_info = deviceProp.name;
+    }
+#elif defined(__ROCM)
+    if (device_flag == "gpu") {
+        int dev = 0;
+        hipDeviceProp_t deviceProp;
+        hipGetDeviceProperties(&deviceProp, dev);
+        device_info = deviceProp.name;
+    }
+#endif
+    if (device_flag == "cpu") {
+        std::ifstream cpuinfo("/proc/cpuinfo");
+        std::string line = "", cpu_name = "";
+
+        while (std::getline(cpuinfo, line)) {
+            if (line.find("model name") != std::string::npos) {
+                // Extract the CPU name from the line
+                size_t colonPos = line.find(":");
+                if (colonPos != std::string::npos) {
+                    cpu_name = line.substr(colonPos + 2); // Skip the colon and space
+                    break; // Stop after the first match
+                }
+            }
+        }
+        if (cpu_name != "") {
+            device_info = cpu_name;
+        }
+        cpuinfo.close();
+    }
+    return device_info;
+}
+
 } // end of namespace device
 } // end of namespace psi

source/module_psi/kernels/device.h

@@ -34,6 +34,8 @@ template<typename Device> void print_device_info (const Device* dev, std::ofstre
 
 template<typename Device> void record_device_memory (const Device* dev, std::ofstream& ofs_device, std::string str, size_t size) {return;}
 
+std::string get_device_info(std::string device_flag);
+
 int get_device_kpar(const int& kpar);
 std::string get_device_flag(const std::string& device, const std::string& ks_solver, const std::string& basis_type);