OpenMM 6.0 binary install OS X 10.9

[Preeti Sahu]

Ok . Thank you

[Preeti Sahu]

While installing OpenMM in Mac OS X I get the following error {These are last few lines in the terminal}

• ......
  running build_ext
  building 'simtk.openmm._openmm' extension
  creating build/temp.macosx-10.8-intel-2.7
  creating build/temp.macosx-10.8-intel-2.7/src
  creating build/temp.macosx-10.8-intel-2.7/src/swig_doxygen
  clang -fno-strict-aliasing -fno-common -dynamic -g -Os -pipe -fno-common -fno-strict-aliasing -fwrapv -mno-fused-madd -DENABLE_DTRACE -DMACOSX -DNDEBUG -Wall -Wstrict-prototypes -Wshorten-64-to-32 -DNDEBUG -g -Os -Wall -Wstrict-prototypes -DENABLE_DTRACE -arch i386 -arch x86_64 -pipe -DMAJOR_VERSION=6 -DMINOR_VERSION=0 -I/usr/local/openmm/include -I/System/Library/Frameworks/Python.framework/Versions/2.7/include/python2.7 -c src/swig_doxygen/OpenMMSwig.cxx -o build/temp.macosx-10.8-intel-2.7/src/swig_doxygen/OpenMMSwig.o -stdlib=libc++ -mmacosx-version-min=10.7
  clang: error: unknown argument: '-mno-fused-madd' [-Wunused-command-line-argument-hard-error-in-future]
  clang: note: this will be a hard error (cannot be downgraded to a warning) in the future
  error: command 'clang' failed with exit status 1
  
  INSTALLATION FAILED

In some of the answers on web, I saw I need to replace '-mno-fused-madd' with something else! I don't have an idea!

[Preeti Sahu]

I used

Code: Select all

ARCHFLAGS=-Wno-error=unused-command-line-argument-hard-error-in-future ./install.sh

Now it has got installed. I don't know the severity of the last error though!

[Preeti Sahu]

Mavericks seems to support the AMD Graphics card in our iMac. What if I upgrade Mountain Lion to Mavericks ? Will I be able to use OpenCL as platform for OpenMM?

The current rate at which the computation is done is 3minutes per picosecond [thats when there are no other computations running simultaneously]. So I need approx 4-5 days to get a data set for 2 nanoseconds. I am trying to know if there are ways I can optimize this time in the iMac.

[Jason Swails]

No, you cannot use the OpenCL platform on Macs (unless you have a very old version of Mac OS X, like 10.6).

Apple's OpenCL implementation is quite broken at the moment.

[Peter Eastman]

I don't know the severity of the last error though!

Your workaround is correct. The problem is that Apple has combined a version of clang that requires that flag with a version of Python that was compiled without the flag. Hence, any attempt to build Python modules fails by default! I'd call this a critical bug that they should have fixed as an absolute top priority. But it's been around for months and they haven't done anything about it.

So I need approx 4-5 days to get a data set for 2 nanoseconds.

Unless this is a truly huge system, you must be using the reference platform. Can you use the CPU platform instead? It's much faster. What model of iMac do you have?

Peter