<P>Hello, my configure line is <SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">./configure --without-X --enable-mpi --enable-fortran --prefix=/mnt/soft/chemtec/gromacs<?xml:namespace prefix = st1 ns = "urn:schemas-microsoft-com:office:smarttags" /><st1:chsdate w:st="on" Year="1899" Month="12" Day="30" IsLunarDate="False" IsROCDate="False">4.0.5. I have been setted in the ~/.bashrc like this :</st1:chsdate></SPAN></P>
<P><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><st1:chsdate w:st="on" Year="1899" Month="12" Day="30" IsLunarDate="False" IsROCDate="False"></st1:chsdate></SPAN> </P><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><st1:chsdate w:st="on" Year="1899" Month="12" Day="30" IsLunarDate="False" IsROCDate="False"><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang=EN-US style="FONT-SIZE: 6.5pt; COLOR: black; FONT-FAMILY: Verdana; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-bidi-font-family: 'Times New Roman'"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>
<P><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><st1:chsdate w:st="on" Year="1899" Month="12" Day="30" IsLunarDate="False" IsROCDate="False"><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><EM>export PATH=/opt/mpich2wgs/bin:$PATH:/share/apps/intel/fce/<st1:chsdate w:st="on" Year="1899" Month="12" Day="30" IsLunarDate="False" IsROCDate="False">10.1.022</st1:chsdate>/bin</EM></SPAN></st1:chsdate></SPAN></P>
<P><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><st1:chsdate w:st="on" Year="1899" Month="12" Day="30" IsLunarDate="False" IsROCDate="False"><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><EM>export CC=gcc<BR>export CXX=g++<BR>export CFLAGS="-<SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">03</SPAN><BR>xport CXXFLAGS="-03 "<BR>export FFLAGS="-03 "</EM></SPAN></st1:chsdate></SPAN></P>
<P><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><st1:chsdate w:st="on" Year="1899" Month="12" Day="30" IsLunarDate="False" IsROCDate="False"><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang=EN-US style="FONT-SIZE: 6.5pt; COLOR: black; FONT-FAMILY: Verdana; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-bidi-font-family: 'Times New Roman'"><FONT style="FONT-SIZE: 12px"><EM>export CPPFLAGS=-I/mnt/soft/chemtec/fftw3.2.1/include <BR>export LDFLAGS=-L/ mnt/soft/chemtec/fftw3.2.1/lib</EM></FONT></SPAN></SPAN></st1:chsdate></SPAN></P>
<P><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><st1:chsdate w:st="on" Year="1899" Month="12" Day="30" IsLunarDate="False" IsROCDate="False"><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang=EN-US style="FONT-SIZE: 6.5pt; COLOR: black; FONT-FAMILY: Verdana; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-bidi-font-family: 'Times New Roman'"><FONT style="FONT-SIZE: 12px"><EM>export F77=ifort</EM></FONT></SPAN></SPAN></st1:chsdate></SPAN></P><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><st1:chsdate w:st="on" Year="1899" Month="12" Day="30" IsLunarDate="False" IsROCDate="False"><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang=EN-US style="FONT-SIZE: 6.5pt; COLOR: black; FONT-FAMILY: Verdana; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-bidi-font-family: 'Times New Roman'">
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3><EM>export LD_LIBRARY_PATH=/opt/mpich2wgs/lib/:$LD_LIBRARY_PATH</EM></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>the version of the gcc is 4.1.1.</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>Thank you!</FONT></SPAN></P></SPAN></SPAN></st1:chsdate></SPAN></FONT></SPAN></SPAN></SPAN></st1:chsdate></SPAN>