Hi everyone:
You can get the third release candidate (RC3) tarballs here:
ambermd.org/downloads/AmberTools18.23mar18.tar.bz2.jlmrdd
ambermd.org/downloads/Amber18.23mar18.tar.bz2.jlmrdd
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 should have the final version of cpptraj, plus various
minor fixes, and the latest (23mar18) version of the manual, Amber18.pdf
2. The situation with GNU compilers on CPU is pretty good, so
concentrate on:
a. parallel tests with 2 or 16 threads
b. tests with Intel and PGI compilers (second email is coming about this.)
c. cuda tests: please list your nvcc version on type of GPU
d. cuda tests with the -afe option to configure (I don't think
anyone has done this yet, so there may well be problems.)
3. There is very little time left to update the Manual, so please look
for problems there.
4. 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 Sat Mar 24 2018 - 06:30:03 PDT
