Re: [votca] Hessian NOT a positive definite!

2018-07-20 Thread 'Andrey Brukhno' via votca
Hi Christoph & Sikandar, Thank you both for your replies! Per your suggestions, I have compared the potentials generated (i.e. B-spline interpolated) based on the initial guesses provided as CGi-CGj.param.init files with the original data (i.e. the contents of those param.init files). I found

Re: [votca] Missing, not found Eigen3 during VOTCA installation

2018-07-20 Thread Christoph Junghans
On Fri, Jul 20, 2018 at 11:08 AM, 'Andrey Brukhno' via votca wrote: > Christoph, > > What is the flag for cmake not to search for SQLITE3? WITH_SQLITE3=OFF, btw you can just look up the options in ccmake. Christoph > > Thanks > Andrey > > > On Thu, Jul 19, 2018 at 8:18 PM, Christoph Junghans >

Re: [votca] Missing, not found Eigen3 during VOTCA installation

2018-07-20 Thread Christoph Junghans
On Fri, Jul 20, 2018 at 3:11 PM, 'Andrey Brukhno' via votca wrote: > The problem is, I remembered this option for the old build script and tried > to use it with cmake but still got the error "sqlite3 not found". Which version of VOTCA are you using now? > > Andrey > > On Fri, 20 Jul 2018 21:56

Re: [votca] Missing, not found Eigen3 during VOTCA installation

2018-07-20 Thread 'Andrey Brukhno' via votca
Well, I tried to follow your instructions in this thread for "stable" branch. Andrey On Fri, 20 Jul 2018 22:41 Christoph Junghans, wrote: > On Fri, Jul 20, 2018 at 3:11 PM, 'Andrey Brukhno' via votca > wrote: > > The problem is, I remembered this option for the old build script and > tried >

Re: [votca] Missing, not found Eigen3 during VOTCA installation

2018-07-20 Thread 'Andrey Brukhno' via votca
By now I have installed SQLITE3, compiled latest version of Gromacs and currently installing VOTCA. BTW, the Gromacs flag -DWITH_GMX=ON did not work for me either. Not sure what was the issue with the flag -DWITH_SQLITE3=OFF, but my cmake version was below 3, so I had to reinstall it too. Thanks

Re: [votca] Missing, not found Eigen3 during VOTCA installation

2018-07-20 Thread Christoph Junghans
On Fri, Jul 20, 2018, 16:49 'Andrey Brukhno' via votca < votca@googlegroups.com> wrote: > Well, I tried to follow your instructions in this thread for "stable" > branch. > Just checked, worked for me. Can you open an github issue with all the details (commands, output etc.) Thanks, Christoph >