1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
|
Instructions for using the Makefile provided.
---------------------------------------------
There is a Makefile for use on Linux and Mac, and an NMakefile
for use with Microsoft's "nmake" program. For Fortran, the
Makefile expects gfortran to be in the path while NMakefile
expects "ifort" (Intel Fortran).
You must already have the OpenMM binaries installed from
SimTK.org/home/OpenMM. Pay careful attention to the installation
instructions -- if you are hoping to get GPU acceleration you
may also have to install appropriate vendor libraries and a driver.
You may need to slightly edit the Makefile or NMakefile to make
it run on your system, depending where you installed OpenMM and
the particular requirements of your compiler versions for mixed
Fortran/C++ programming.
Type "make" (or "make default") to get just one C++ example built
(HelloArgon). Make sure it runs.
To compile all example programs type "make all". That includes Fortran
examples though so you will see failures unless you have gfortran
installed (Linux and Mac) or ifort installed (Windows). However,
the C++ and C examples should compile with just g++ or cl.
To build just one example, type "make HelloArgonInC" or whatever.
Before you run the executables, remember to add the OpenMM dynamic
library directory to your library path.
The simplest way to do this is to type the following commands:
For linux (for the bash shell, assuming installation was done in
the default location: /usr/local/openmm):
$ export LD_LIBRARY_PATH=/usr/local/openmm/lib
For MAC (for the bash shell, assuming installation was done
in the default location: /usr/local/openmm):
$ export DYLD_LIBRARY_PATH=/usr/local/openmm/lib
For Windows (command tool, assuming installation was done
in the default location: C:/Program Files/OpenMM):
C:\> set path=%path%;C:\Program Files\OpenMM\lib
|
