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View Code? Open in Web Editor NEWSTALLED - NOT WORKING YET -- Tinker interface to an Openmm+Plumed installation
License: GNU General Public License v3.0
tinker-openmm-plumed's Introduction
#### STALLED - NOT WORKING YET #####
##################################################
Files for OpenMM-PLUMED-Enabled Tinker Executables
##################################################
This directory contains the files needed to build Tinker versions
of the ANALYZE, BAR and DYNAMIC programs using the GPU-capable
OpenMM libraries, in turn linked to the PLUMED library.
The files in this directory should be copied into the /source
directory of a clean distribution of Tinker, and the programs can
be compiled and linked in that modified /source directory.
Building OpenMM-PLUMED-enabled executables requires a special
version of OpenMM, called Tinker-OpenMM, and available via a
separate GitHub branch, currently https://github.com/TinkerTools/
Tinker-OpenMM. This version has changes from the canonical
Stanford OpenMM that are needed for the Tinker interface, beyond
implementation of the AMOEBA force field. Other requirements are
the PLUMED library from https://github.com/plumed/plumed2, and
the OpenMM-PLUMED plugin from https://github.com/peastman/
openmm-plumed.
The provided Makefile can be used, after minor edits, to build
GPU-enabled executables. Either the GNU compilers or the Intel
compilers can be used. The Makefile assumes OpenMM is found in
its default location, /usr/local/openmm. NVIDIA CUDA V9 or later
must be installed on the target machine, as well as a CUDA-capable
graphics card.
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recipe for target 'ommstuf.o' failed
Good afternoon, dear colleague,
I am trying to install tinker-openmm-plumed. All requirements have been installed, files from ./tinker-openmm-plumed/ were putted to ~/tinker/source directory. Makefile were a little bit edited. So, when I run "make" an error occurs:
ommstuf.cpp: In function ‘void openmm_init_(void**, double*)’:
ommstuf.cpp:4181:39: error: ‘OpenMM_PropertyArray_create’ was not declared in this scope
OpenMM_PropertyArray* properties = OpenMM_PropertyArray_create ();
^~~~~~~~~~~~~~~~~~~~~~~~~~~
ommstuf.cpp:4181:39: note: suggested alternative: ‘OpenMM_PropertyArray_get’
OpenMM_PropertyArray* properties = OpenMM_PropertyArray_create ();
^~~~~~~~~~~~~~~~~~~~~~~~~~~
OpenMM_PropertyArray_get
ommstuf.cpp:4182:4: error: ‘OpenMM_PropertyArray_add’ was not declared in this scope
OpenMM_PropertyArray_add (properties, "DisablePmeStream", "true");
^~~~~~~~~~~~~~~~~~~~~~~~
ommstuf.cpp:4182:4: note: suggested alternative: ‘OpenMM_PropertyArray_get’
OpenMM_PropertyArray_add (properties, "DisablePmeStream", "true");
^~~~~~~~~~~~~~~~~~~~~~~~
OpenMM_PropertyArray_get
ommstuf.cpp:4185:4: error: ‘OpenMM_PropertyArray_destroy’ was not declared in this scope
OpenMM_PropertyArray_destroy (properties);
^~~~~~~~~~~~~~~~~~~~~~~~~~~~
ommstuf.cpp:4185:4: note: suggested alternative: ‘OpenMM_PropertyArray_get’
OpenMM_PropertyArray_destroy (properties);
^~~~~~~~~~~~~~~~~~~~~~~~~~~~
OpenMM_PropertyArray_get
ommstuf.cpp:4188:70: warning: format ‘%x’ expects argument of type ‘unsigned int’, but argument 3 has type ‘void*’ [-Wformat=]
(void) fprintf (log, "\n OpenMMDataHandle: %x\n", (void*)(omm));
~~~~~~~~~~~~^
ommstuf.cpp:4189:76: warning: format ‘%x’ expects argument of type ‘unsigned int’, but argument 3 has type ‘void*’ [-Wformat=]
(void) fprintf (log, "\n Integrator: %x\n", (void*)(omm->integrator));
~~~~~~~~~~~~~~~~~~~~~~~~^
ommstuf.cpp: In function ‘int openmm_test_()’:
ommstuf.cpp:4941:39: error: ‘OpenMM_PropertyArray_create’ was not declared in this scope
OpenMM_PropertyArray* properties = OpenMM_PropertyArray_create ();
^~~~~~~~~~~~~~~~~~~~~~~~~~~
ommstuf.cpp:4941:39: note: suggested alternative: ‘OpenMM_PropertyArray_get’
OpenMM_PropertyArray* properties = OpenMM_PropertyArray_create ();
^~~~~~~~~~~~~~~~~~~~~~~~~~~
OpenMM_PropertyArray_get
ommstuf.cpp:4942:4: error: ‘OpenMM_PropertyArray_add’ was not declared in this scope
OpenMM_PropertyArray_add (properties, "DisablePmeStream", "true");
^~~~~~~~~~~~~~~~~~~~~~~~
ommstuf.cpp:4942:4: note: suggested alternative: ‘OpenMM_PropertyArray_get’
OpenMM_PropertyArray_add (properties, "DisablePmeStream", "true");
^~~~~~~~~~~~~~~~~~~~~~~~
OpenMM_PropertyArray_get
ommstuf.cpp:4945:4: error: ‘OpenMM_PropertyArray_destroy’ was not declared in this scope
OpenMM_PropertyArray_destroy (properties);
^~~~~~~~~~~~~~~~~~~~~~~~~~~~
ommstuf.cpp:4945:4: note: suggested alternative: ‘OpenMM_PropertyArray_get’
OpenMM_PropertyArray_destroy (properties);
^~~~~~~~~~~~~~~~~~~~~~~~~~~~
OpenMM_PropertyArray_get
Makefile:735: recipe for target 'ommstuf.o' failed
make: *** [ommstuf.o] Error 1
What could I do to finish installation?
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