NAMD Wiki: Namd27b2Release

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Issues with the 2.7b2 release of NAMD.

Please see the release notes at

Building with PGI compilers (as for a Cray XT) you will get errors of the form "error: identifier "nearbyint" is undefined"

The workaround is to change the definition of CXX in the .arch file to

CXX = CC -D'nearbyint(X)'='floor((X)+0.5)'

Building on newer Mac OS X may result in an unknown option -Wno-long-double error.

The workaround is to remove this option from charm-6.1.3/src/arch/multicore-darwin-x86_64/ or the equivalent file for the charm version you are building with.

Using the mpicxx option when building charm may produce a multiply definited symbol link error for charmxi since both charmxi and MPI use YACC. It is recommended instead to define the MPICXX environment variable as mpicxx, since this will use gcc to build charmxi, avoiding the error:

env MPICXX=mpicxx ./build charm++ mpi-linux-x86_64 --no-build-shared -O -DCMK_OPTIMIZE=1

If you experience a hang during minimization, it is likely the minimizer is stuck in an infinite loop. This bug is fixed in cvs. Please download the nightly build.