cpptraj
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Amber-MD
run_cmake for amber20tools installation
Hello Dan, Any ideas on how to get this fixed? Thanks in advance The set of commands I used after unzipping the amber20.tar.bz2 and amberTools20.tar.bz2 are as follows: cd amber20_src/build vi run_cmake edited the DCUDA=FALSE to DCUDA=TRUE ./run_cmake Everything looked fine Then I did make install It fails after ~ 67% of the run showing the above error
Note that the cmake build system is not maintained by me; it is actually from a separate repo: https://github.com/Amber-MD/cmake-buildscripts
Second, that MPI is pretty old - maybe try a more recent version of mvapich/openmpi?
Last, try building cpptraj stand-alone (i.e. from the cpptraj subdir with 'configure' and '-amberlib'. If that works it further points to an issue with the cmake build and not necessarily the source code.
Hi Dan, So I am about to port some of my free energy runs on a central compute facility so that I can have access to more GPUs. I did spend a day to install AMBER20 and Amber Tools yesterday. I was just curious and wanting to install the cpptraj standalone in the home folder. So I did these steps: module load gcc/8.2.0 module load lapack/3.8.0 module load netcdf-fortran module load netcdf-c module load openblas/0.3.9 module load openmpi/4.0.2 module load lapack/3.8.0 module load cuda/10.1.243 then I did ./configure gnu
It failed here
Unless your system has compiler wrappers, it's not enough to load the modules - you need to tell cpptraj where they are. These are usually set with environment variables (e.g. NETCDF_HOME for NetCDF - try env | grep -i netcdf to try and track these down). So you'd have to do something like ./configure --with-netcdf=$NETCDF_HOME ... etc.
This issue is pretty old now and hopefully was resolved; please feel free to reopen it if not.