Andreas Vitalis

Hi Matt, that is a curious issue. From https://gcc.gnu.org/onlinedocs/gfortran/DATE_005fAND_005fTIME.html , gfortran simply expects "default" character values of certain minimum lengths. The definitions of the first 3 variables passed to DATE_AND_TIME are, throughout (this affects 4 files): character (len=12) rc(3) However, the fourth argument, specifically in utilities.f90 but not elsewhere, is specified as: integer(KIND=8) dts(8) These KIND specifications are not really recommended (but haven't...

Version 5 released!

Hi, the mention of the file fftw3_SUN.f03 implies that you are trying to use the Oracle (Sun) compiler. Is this correct? If no: You are accidentally passing "-DORACLE_FORTRAN" in your Makefile (just grep for this string). I don't know where that would be coming from, though. Removing it from the Makefile and recompiling everything should fix it (make clean; make all install). If yes, you have a few options: 1. Use the GNU compilers instead (rerun configure, and recompile) 2. Install FFTW3 using the...

Hi Irem, harmonic angular restraints on arbitrary atoms are not supported because they create force discontinuities when the angle approaches 180 deg. , which would take some extra mechanisms to protect from. This is not an issue for standard topological bonds that contain no angles near 180 deg. Unsupported residues or small molecules can contain sp carbons of course, and I don't recall from top of my head what happens to those in Cartesian dynamics. It's probably possible to mimic an angle restraint...

I am reposting the message I sent you for reference here: The "make campari" error is, as you diagnosed, because there is no file called "Makefile" by default. The second error is probably because you have not created the lib/bin subfolders beforehand. To avoid linking errors downstream, I would follow the official instructions (which also contain a sample Makefile.local for Linux systems with Gnu compilers). I am going to assume for simplicity that you work in the folder /software/campari With configure:...

Hi, apologies for the extraordinary delay. Almost certainly you solved this but for reference: Indeed, the XDR library has issues with Ubuntu 22 and newer. Some components of RPC were migrated out, which leads to the new requirements to: 1) Install the extra package (as you write) 2) Add "-I/usr/include/ntirpc" to the C compiler flags (as you write) 3) Add "-ltirpc" to the linker flags Cheers, Andreas

I am sorry for the inordinate delay, but in case this question still matters to you or others: I believe the error is because there is a limit parameter that is not correctly set. Note that this feature is largely obsolete (as the documentation states). I can reproduce a seg-fault if in "mod_grid.f90" I have: integer MAXGRID parameter (MAXGRID=900) But it goes away if I recompile with: integer MAXGRID parameter (MAXGRID=1300) The grids are simply setting up a biased sampler that is meant to prevent...

Hi Feng, I am sorry I completely missed this. "install" is part of coreutils, so should pretty much always be there on Linux. It might be that the lines right before failed due to permissions. This could happen if you used the route through Makefile.manual and didn't redefine DESTDIRBIN and DESTDIRLIB there. The documentation doesn't specifically cover this case (running "make install" in the manual route). If this happens with the configure script, it should throw an error earlier. We'll look into...