Dear everyone,
I have installed Amber14 and PLUMED successfully. I tried to patch amber14 with plumed by typed : plumed patch -p, everything looks OK.
next， i recompiled the MD code: ./configure gnu & make install. after a long time, the errors occur:
/home/jxf/install/plumed//lib/plumed///src/bias/MetaD.o: In function `int PLMD::Invert<double>(PLMD::Matrix<double> const&, PLMD::Matrix<double>&)':
MetaD.cpp:(.text._ZN4PLMD6InvertIdEEiRKNS_6MatrixIT_EERNS1_IdEE[int PLMD::Invert<double>(PLMD::Matrix<double> const&, PLMD::Matrix<double>&)]+0x484): undefined reference to `dgetri_'
MetaD.cpp:(.text._ZN4PLMD6InvertIdEEiRKNS_6MatrixIT_EERNS1_IdEE[int PLMD::Invert<double>(PLMD::Matrix<double> const&, PLMD::Matrix<double>&)]+0x4ef): undefined reference to `dgetri_'
collect2: ld returned 1 exit status
make[2]: *** [/home/jxf/software/amber14_back/bin/sander] Error 1
make[2]: Leaving directory `/home/jxf/software/amber14_back/AmberTools/src/sander'
make[1]: *** [serial] Error 2
make[1]: Leaving directory `/home/jxf/software/amber14_back/AmberTools/src'
make: *** [install] Error 2
the MetaD.cpp, I can find it in : /home/jxf/install/plumed/lib/plumed/src/bias/
dgetri.f and dgetri.o can be found in /home/jxf/install/lapack-3.6.0/SRC
So, I set the bash file as this :
####BLAS and LAPACK######
export LD_LIBRARY_PATH=/home/jxf/install/lapack-3.6.0/SRC:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/home/jxf/install/lapack-3.6.0:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/home/jxf/install/lapack-3.6.0/LAPACKE/src:$LD_LIBRARY_PATH
######amber14+tool14####
CC=gcc
export AMBERHOME="/home/jxf/software/amber14_back"
export PATH="${PATH}:${AMBERHOME}/bin"
export LD_LIBRARY_PATH=$AMBERHOME/lib\:$LD_LIBRARY_PATH
##########plumed#############################
export PATH=/home/jxf/install/plumed/bin:$PATH
export INCLUDE_PATH=$INCLUDE_PATH:/home/jxf/install/plumed/include
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/jxf/install/plumed/lib
export PLUMED_KERNEL_PATH=$PLUMED_KERNEL_PATH:/home/jxf/install/plumed/lib/libplumedKernel.so
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/jxf/install/plumed/lib/plumed/src/bias/
how these errors occur?
Thanks and best regards!
Sincerely,
Xiaofeng Ji
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Received on Thu Mar 17 2016 - 01:30:03 PDT
