diff --git a/source/source_relax/bfgs.cpp b/source/source_relax/bfgs.cpp
index d105dc2791..814669bd51 100644
--- a/source/source_relax/bfgs.cpp
+++ b/source/source_relax/bfgs.cpp
@@ -30,11 +30,16 @@ void BFGS::allocate(const int _size)
     force0 = std::vector<double>(3*size, 0.0);
     force = std::vector<ModuleBase::Vector3<double>>(size, ModuleBase::Vector3<double>(0.0, 0.0, 0.0));
     steplength = std::vector<double>(size, 0.0);  
+    is_initialized = true;
 }
 
 
 void BFGS::relax_step(const ModuleBase::matrix& _force,UnitCell& ucell) 
 {
+    if(!is_initialized)
+    {
+        allocate(ucell.nat);
+    }
     GetPos(ucell,pos);  
     GetPostaud(ucell,pos_taud);
     ucell.ionic_position_updated = true;
diff --git a/source/source_relax/bfgs.h b/source/source_relax/bfgs.h
index b8872c979f..ae83173562 100644
--- a/source/source_relax/bfgs.h
+++ b/source/source_relax/bfgs.h
@@ -24,6 +24,7 @@ class BFGS
     double maxstep;//every movement smaller than maxstep
     double largest_grad;
     int size;//number of atoms
+    bool is_initialized=false;
 
     std::vector<double> steplength;//the length of atoms displacement 
     std::vector<std::vector<double>> H;//Hessian matrix
diff --git a/source/source_relax/ions_move_cg.cpp b/source/source_relax/ions_move_cg.cpp
index eec0009764..05e18c4b7f 100644
--- a/source/source_relax/ions_move_cg.cpp
+++ b/source/source_relax/ions_move_cg.cpp
@@ -2,6 +2,7 @@
 #include "ions_move_basic.h"
 #include "source_base/global_function.h"
 #include "source_base/global_variable.h"
+
 using namespace Ions_Move_Basic;
 
 double Ions_Move_CG::RELAX_CG_THR = -1.0; // default is 0.5
@@ -169,7 +170,7 @@ void Ions_Move_CG::start(UnitCell &ucell, const ModuleBase::matrix &force, const
                     < RELAX_CG_THR) // cg to bfgs  by pengfei 13-8-8
                 {
                     Ions_Move_Basic::relax_method[0] = "bfgs";
-                    Ions_Move_Basic::relax_method[1] = "2";
+                    Ions_Move_Basic::relax_method[1] = "1";
                 }
                 Ions_Move_Basic::best_xxx = steplength;
             }
diff --git a/toolchain/scripts/stage1/install_openmpi.sh b/toolchain/scripts/stage1/install_openmpi.sh
index 6656fb9a97..6798e8ef17 100755
--- a/toolchain/scripts/stage1/install_openmpi.sh
+++ b/toolchain/scripts/stage1/install_openmpi.sh
@@ -91,7 +91,12 @@ case "${with_openmpi}" in
             #   else
             #     EXTRA_CONFIGURE_FLAGS=""
             #   fi
-            ./configure CFLAGS="${CFLAGS}" \
+            ./configure \
+                CC=gcc \
+                CXX=g++ \
+                FC=gfortran \
+                F77=gfortran \
+                CFLAGS="${CFLAGS}" \
                 --prefix=${pkg_install_dir} \
                 --libdir="${pkg_install_dir}/lib" \
                 --with-libevent=internal \