Hi everyone:
You can get the third release candidate (RC3) tarballs here:
ambermd.org/downloads/AmberTools18.31mar18.tar.bz2.rccjlm
ambermd.org/downloads/Amber18.31mar18.tar.bz2.rccjlm
Strip off the final suffix, untar and test.
You can see test summaries here:
ambermd.org/pmwiki/pmwiki.php/Main/Amber18Test
Go ahead and add your own (editing password is "pakrules").
Notes:
1. This candiate has only minor changes from the last one (mcwat, FEW
test case fixes), so don't feel obliged to spend time re-running what
you did for RC3. Your time would be better spent proofing the manual,
which has a lot of changes from RC3.
2. The situation with GNU compilers on CPU is pretty good, so
concentrate on:
a. parallel tests with Intel or PGI compilers
b. cuda tests: please list your nvcc version on type of GPU
c. cuda tests with the -afe option to configure (I don't think
anyone has done this yet, so there may well be problems.)
3. Right now, I am focussing on the legacy Makefile build system. But
I encourage you to test the CMake build. Do this:
cd amber18 # where you untarred stuff
./configure_cmake --full-help
Then pick the options you want.
If you see cmake-specific problems, please post those comments here:
github.com/Amber-MD/cmake-buildscripts/issues/108
...thanks!...dac
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Received on Mon Apr 02 2018 - 08:30:03 PDT
