From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Mar 07 2023 - 12:55:57 CST

Hi,
  What rev of the VMD source are you compiling against?

Also, what hardware are you planning to run on? I ask because I'm not aware
of any existing Macs that have CPUs that support AVX-512 instructions?
Additionally, in the latest revs of the VMD code, a more appropriate choice
would be to enable the configure flag "CPUDISPATCH" which does a
runtime-determined launch of CPU-specific vector-optimized kernels for
SSE, AVX, AVX2, or AVX-512 (and similarly NEON, or SVE on ARM chips).

The MPI flag and features aren't likely to be useful on MacOS, IMHO.
Don't use LIBOSPRAY2, it's an experimental branch that doesn't match the
revs of OSPRay you'd normally encounter.

The normal configure flag set I use for recent VMD builds on MacOS X is:
  MACOSXX86_64 FLTKOPENGL FLTK TK ACTC CPUDISPATCH IMD LIBOSPRAY LIBTACHYON COLVARS TCL PTHREADS SILENT LP64

I'm not sure why you're getting the MSMS related errors below, but
I would guess that this may be due to an unusual (thus not well tested)
combination of configuration options that aren't normally used together
on the MacOS build targets.

Try using the standard flag set I suggest above, and once that works, you
can make some incremental changes and it should be easier to track down any
remaining issues you may still encounter.

Best,
  John Stone
  vmd_at_ks.uiuc.edu

On Tue, Mar 07, 2023 at 03:56:42PM +0100, Alexander Beerhoff wrote:
> Hi,
> I'm building VMD on MacOs Ventura. I have this error:
> Compiling DrawMolItemMSMS.C --> DrawMolItemMSMS.o ...
> clang: warning: argument unused during compilation: '-L/opt/local/lib'
> [-Wunused-command-line-argument]
> clang: warning: argument unused during compilation:
> '-L/usr/local/Cellar/ospray/2.10.0/lib' [-Wunused-command-line-argument]
> clang: warning: argument unused during compilation:
> '-L/Users/myusers/vmd-1.9.4a/vmd-plugins/MACOSXX86_64/molfile'
> [-Wunused-command-line-argument]
> DrawMolItemMSMS.C:46:5: error: use of undeclared identifier 'msms'
> msms.clear();
> ^
> DrawMolItemMSMS.C:100:19: error: use of undeclared identifier 'msms'
> msms.compute_from_file(radius, density, count, ids, xyzr,
> flgs));
> ^
> DrawMolItemMSMS.C:103:19: error: use of undeclared identifier 'msms'
> msms.compute_from_socket(radius, density, count, ids,
> xyzr, flgs));
> ^
> DrawMolItemMSMS.C:117:18: error: use of undeclared identifier 'msms'
> if (msms_ok && msms.faces.num() > 0) {
> I'm diving into sources files but from my poor C++ knowledge msms is
> defined in MSMSInterface.C:
> const char *MSMSInterface::server_name(void) {
> const char *msms = getenv("MSMSSERVER");
> if (!msms) {
> #ifdef _MSC_VER
> msms = "msms.exe";
> #else
> msms = "msms";
> #endif
> }
>
> return msms;
> }
> Don't know if server_name is called before DrawMolItemMSMS.C; where is the
> problem?
>
> I'm using this configure.options:
> MACOSXX86_64 OPENGL OPENGLPBUFFER FLTK TK ACTC AVX512 MPI XINERAMA
> LIBOSPRAY2 LIBTACHYON LIBPNG LINENOISE ZLIB VRPN NETCDF TCL PYTHON PTHREADS
> NUMPY
> Thank you
> --
> Umi sukoschi
> Niwa ni izumi no
> Ko no ma ka na

-- 
Research Affiliate, NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           
http://www.ks.uiuc.edu/Research/vmd/