Hi Mohsen, can you please change the integrator in the mdp file from "md" to "sd'?
It seems you don't have a thermostat. Your integrator is "md", and you set "Tcouple=no". This means you don't have a thermostat. You don't need to define a thermostat if you use the "sd" integrator. "SD" has some friction term in the equations of motions, this has the same effect as setting thermostat, given a proper value for tau_t is set. For more please see the GROMACS manual. General remark: For coarse grained systems it is better to use Langevin-type equations of motions (e.g. the SD integrator in GROMACS), as you loose friction between particles due to the coarsening. Best, David [email protected] schrieb am Samstag, 24. Juli 2021 um 19:51:25 UTC+2: > Thanks. I tried to do simulation with the minimized structure using FM > potential table. But the problem remains with the same following error: > > Fatal error: > > An atom moved too far between two domain decomposition steps > > This usually means that your system is not well equilibrated > > > > I tried different things including using IBI potential table, minimizing > the minimized structure, changing the parameters in the .mdp, but none of > them solved the problem. I must mention that I pretty new to the Gromacs > and Votca. I attach the files here, that would be a great if you could look > at the files. Are you able to run this? > > em.gro is the minimized structure and conf_cg.gro is the initial structure > of spc/e model. > > Thanks, > Mohsen > > > > On Fri, Jul 23, 2021 at 9:04 PM Christoph Junghans <[email protected]> > wrote: > >> >> >> On Fri, Jul 23, 2021, 09:03 Mohsen Farshad <[email protected]> wrote: >> >>> Hi Christoph, >>> >>> I use the following .mdp gromacs script adjusted from the gromacs >>> tutorial to minimize the our CS system: >>> >>> 1 ; minim.mdp - used as input into grompp to generate em.tpr >>> >>> 2 ; Parameters describing what to do, when to stop and what to save >>> >>> 3 integrator = steep ; Algorithm (steep = steepest descent >>> minimization) >>> >>> 4 emtol = 1000.0 ; Stop minimization when the maximum >>> force < 1000.0 kJ/mol/nm >>> >>> 5 emstep = 0.001 ; Minimization step size >>> >>> 6 nsteps = 100000 ; Maximum number of (minimization) >>> steps to perform >>> >>> 7 >>> >>> 8 ; Parameters describing how to find the neighbors of each atom and >>> how to calculate the interactions >>> >>> 9 nstlist = 1 ; Frequency to update the neighbor list >>> and long range forces >>> >>> 10 ns_type = grid ; Method to determine neighbor list >>> (simple, grid) >>> >>> 11 coulombtype = Reaction-Field ; Treatment of long range >>> electrostatic interactions >>> >>> 12 rcoulomb = 1.0 ; Short-range electrostatic cut-off >>> >>> 13 rvdw = 1.0 ; Short-range Van der Waals cut-off >>> >>> 14 pbc = xyz ; Periodic Boundary Conditions in all 3 >>> dimensions >>> >>> >>> and I get the following error: >>> >>> >>> Steepest Descents converged to machine precision in 8003 steps, >>> >>> but did not reach the requested Fmax < 1000. >>> >>> >>> Is this the right way to minimize the system? If so is there something >>> wrong with the initial configuration? >>> >> The mdp looks right! The force limit isn't super important as long as it >> is converted. I would go ahead now and give the cg run another try with the >> minimized configuration as starting point. >> >> Christoph >> >> >> >>> Thanks, >>> Mohsen >>> >>> >>> On Thu, Jul 22, 2021 at 2:41 PM Christoph Junghans <[email protected]> >>> wrote: >>> >>>> On Thu, Jul 22, 2021 at 10:39 AM Mohsen Farshad >>>> <[email protected]> wrote: >>>> > >>>> > Thank you very much. I am running the CG simulation using the FM >>>> potential table obtained through the force-matching process in the >>>> force_matching folder and grompp.mdp from the atomistic folder. I receive >>>> the below error after the following commands: >>>> > >>>> > gmx grompp -f grompp.mdp -p topol.top -c conf_cg.gro >>>> > >>>> > gmx mdrun -table table_CG_CG.xvg >>>> > >>>> > >>>> > Fatal error: >>>> > >>>> > An atom moved too far between two domain decomposition steps >>>> > >>>> > This usually means that your system is not well equilibrated >>>> Yeah, this error basically means your system exploded, I would try to >>>> run a minimization first. >>>> >>>> Christoph >>>> >>>> > >>>> > >>>> > I attach all the files here. >>>> > >>>> > Thanks, >>>> > Mohsen >>>> > >>>> > >>>> > >>>> > On Thu, Jul 22, 2021 at 9:05 AM Christoph Junghans <[email protected]> >>>> wrote: >>>> >> >>>> >> On Wed, Jul 21, 2021 at 8:26 PM Mohsen Farshad <[email protected]> >>>> wrote: >>>> >> > >>>> >> > After I run the following command: >>>> >> > >>>> >> > csg_gmxtopol --top topol.tpr --cg water.xml --out topol_cg >>>> >> > >>>> >> > the following topol_cg is generated: >>>> >> > >>>> >> > SOL 3 >>>> >> > >>>> >> > >>>> >> > >>>> >> > [atoms] >>>> >> > >>>> >> > ; nr type resnr residue atom cgnr charge mass >>>> >> > >>>> >> > 1 CG 1 RES CG 1 0.000000 18.015400 >>>> >> > >>>> >> > Is this incomplete? Is the attached spc/e topology file from the >>>> IBI folder belong to the coarse-graining spc/e? If so do you have any >>>> insight in regards to why the above topology file is not the same as the >>>> attached file? >>>> >> Yes, it is incomplete, the help of csg_gmxtopol says it all: >>>> >> "Create skeleton for gromacs topology based on atomistic topology >>>> >> and a mapping file. File still needs to be modified by the user." >>>> >> >>>> >> IBI is basically running the cg simulation over and over again >>>> without >>>> >> knowing the potential, hence the topology from the tutorials is just >>>> >> the cg one. >>>> >> >>>> >> csg_gmxtopol can only deal with one molecule type right now (patches >>>> >> welcome), hence the generated topology is missing some block incl. >>>> >> defaults, atomtypes, system, molecules and maybe other funky things >>>> >> you want to do in the cg simulation. >>>> >> >>>> >> Please have a look at the gromacs manual on how to write a topology >>>> >> file, it is really not that hard. >>>> >> >>>> https://manual.gromacs.org/documentation/current/reference-manual/topologies/topology-file-formats.html#topology-file >>>> >> >>>> >> Christoph >>>> >> >>>> >> > >>>> >> > Thanks, >>>> >> > Mohsen >>>> >> > >>>> >> > >>>> >> > >>>> >> > On Wed, Jul 21, 2021 at 9:32 PM Christoph Junghans < >>>> [email protected]> wrote: >>>> >> >> >>>> >> >> >>>> >> >> >>>> >> >> On Wed, Jul 21, 2021 at 19:20 Mohsen Farshad < >>>> [email protected]> wrote: >>>> >> >>> >>>> >> >>> This means I have to use the following command to make the CG >>>> topology file: >>>> >> >>> >>>> >> >>> "csg_gmxtopol --top topol.top --cg water.xml --out topol_CG.top" >>>> >> >>> >>>> >> >>> where water.xml and topol.top can be found in the SPC/E tutorial >>>> in the atomistic folder. >>>> >> >>> >>>> >> >>> and for making the configuration file I can use the center of >>>> mass of water molecules which is made by mapping command from atomistic >>>> SPC/E using the following commands: >>>> >> >>> >>>> >> >>> echo "Mapping confout.gro to get the starting configuration for >>>> coarse-grain >>>> >> >>> >>>> >> >>> csg_map --top topol.tpr --trj conf.gro --cg water.xml --out >>>> conf_cg.gro >>>> >> >>> >>>> >> >>> >>>> >> >>> In the same way, it is asking the user to do it in the tutorial. >>>> >> >>> >>>> >> >>> Please let me know if any of the above commands or relevant >>>> explanation to create the topology and configuration of the CG system is >>>> wrong. >>>> >> >> >>>> >> >> All correct, you might have to check and hand-edit the generated >>>> topol.top. >>>> >> >> >>>> >> >> For spc/e you could also use the topology from the ibi tutorial. >>>> >> >> >>>> >> >> Christoph >>>> >> >>> >>>> >> >>> >>>> >> >>> Thanks, >>>> >> >>> Mohsen >>>> >> >>> >>>> >> >>> On Wed, Jul 21, 2021 at 5:25 PM Christoph Junghans < >>>> [email protected]> wrote: >>>> >> >>>> >>>> >> >>>> On Wed, Jul 21, 2021 at 3:15 PM Mohsen Farshad < >>>> [email protected]> wrote: >>>> >> >>>> > >>>> >> >>>> > Thank you very much! I have still a single remaining >>>> confusion. >>>> >> >>>> > >>>> >> >>>> > Does this mean if I use atomistic configuration and topology >>>> files with GC potential table, the system automatically runs >>>> coarse-grained >>>> simulation using the following commands: >>>> >> >>>> >>>> >> >>>> No you will have to use a cg topology and configuration file. >>>> >> >>>> For the former you can csg_ gmxtopol, which will generate a >>>> good starting point. >>>> >> >>>> For the latter, you can just map the atomistic configuration >>>> file. >>>> >> >>>> >>>> >> >>>> Christoph >>>> >> >>>> > >>>> >> >>>> > gmx grompp -f grompp.mdp - p topol.top -c conf.gro >>>> >> >>>> > gmx mdrun -table table_CG_CG.xvg >>>> >> >>>> > >>>> >> >>>> > where conf.gro and topol are atomistic configuration and >>>> topology files, and table_CG_CG.xvg is the potential table extracted from >>>> FM technique. >>>> >> >>>> > >>>> >> >>>> > Thanks, >>>> >> >>>> > Mohsen >>>> >> >>>> > >>>> >> >>>> > >>>> >> >>>> > >>>> >> >>>> > On Wed, Jul 21, 2021 at 5:09 PM Christoph Junghans < >>>> [email protected]> wrote: >>>> >> >>>> >> >>>> >> >>>> >> On Wed, Jul 21, 2021 at 12:45 PM Mohsen Farshad >>>> >> >>>> >> <[email protected]> wrote: >>>> >> >>>> >> > >>>> >> >>>> >> > Hi Christoph, >>>> >> >>>> >> > >>>> >> >>>> >> > Is this correction answer to my question number 2, "Does >>>> the FM technique aim to extract a table potential for CG system from the >>>> atomistic system with matching the forces? Can we use this extracted FM >>>> potential table for CG simulations --- not IBI, just normal CG MD >>>> simulation? If so would you please let me know how can I use this >>>> potential >>>> table to run CG simulations and what files are needed for that?": >>>> >> >>>> >> > >>>> >> >>>> >> > gmx grompp -f grompp.mdp - p topol.top -c confout.gro >>>> >> >>>> >> > gmx mdrun -table table_CG_CG.xvg >>>> >> >>>> >> > >>>> >> >>>> >> > where confout.gro is GC configuration file, and >>>> table_CG_CG.xvg is the potential table extracted from FM technique. >>>> >> >>>> >> Yes that that is correct, but can also use the mapped >>>> atomistic >>>> >> >>>> >> conf.gro instead of confout.gro >>>> >> >>>> >> >>>> >> >>>> >> Christoph >>>> >> >>>> >> > >>>> >> >>>> >> > Thanks, >>>> >> >>>> >> > Mohsen >>>> >> >>>> >> > >>>> >> >>>> >> > On Wed, Jul 21, 2021 at 11:56 AM Mohsen Farshad < >>>> [email protected]> wrote: >>>> >> >>>> >> >> >>>> >> >>>> >> >> Thanks for the explanation. I have still some difficulty >>>> understanding the process, and I have the following questions: >>>> >> >>>> >> >> >>>> >> >>>> >> >> 1. Are C6 and C12 are literally summed up ("+") or they >>>> are just combined during the FM process --- essentially they have not ever >>>> gotten separated? >>>> >> >>>> >> >> >>>> >> >>>> >> >> 2. Does the FM technique aim to extract a table potential >>>> for CG system from the atomistic system with matching the forces? Can we >>>> use this extracted FM potential table for CG simulations --- not IBI, just >>>> normal CG MD simulation? If so would you please let me know how can I use >>>> this potential table to run CG simulations and what files are needed for >>>> that? >>>> >> >>>> >> >> >>>> >> >>>> >> >> Thank you, >>>> >> >>>> >> >> Mohsen >>>> >> >>>> >> >> >>>> >> >>>> >> >> On Tue, Jul 20, 2021 at 5:07 PM Christoph Junghans < >>>> [email protected]> wrote: >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> On Tue, Jul 20, 2021 at 8:47 AM Mohsen Farshad < >>>> [email protected]> wrote: >>>> >> >>>> >> >>> > >>>> >> >>>> >> >>> > Thanks for the explanation. I am a bit confused. Is >>>> there any repulsion term in the Votca potential? Would you please explain >>>> what kind of potential is that? >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> Gromacs just has the C6 and C12 tables columns, but in >>>> the case of >>>> >> >>>> >> >>> VOTCA we just add the C6 and C12 parts together and you >>>> can make one >>>> >> >>>> >> >>> of them zero. >>>> >> >>>> >> >>> (see >>>> https://manual.gromacs.org/documentation/2019.5/reference-manual/special/tabulated-interaction-functions.html#user-specified-potential-functions >>>> ) >>>> >> >>>> >> >>> Basically because it is not easy to separate the C6 from >>>> the C12 part >>>> >> >>>> >> >>> and also because you can do some funky things by using >>>> the C6 part for >>>> >> >>>> >> >>> something else. >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> > >>>> >> >>>> >> >>> > Also in SPCE tutorial, to run CG simulation, it is >>>> suggested to use the files for ibi example. I have a few questions in >>>> regards to this part of the tutorial: >>>> >> >>>> >> >>> > >>>> >> >>>> >> >>> > 1. What command should I use to run coarse grain: >>>> >> >>>> >> >>> > >>>> >> >>>> >> >>> > "gmx grompp" and then "gmx mdrun -v" >>>> >> >>>> >> >>> This runs a MD simulation directly only use that after >>>> coarse-graining >>>> >> >>>> >> >>> or for atomistic simulation. >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> > >>>> >> >>>> >> >>> > or "csg_inverse --options settings.xml" >>>> >> >>>> >> >>> This is the right command to do IBI >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> > >>>> >> >>>> >> >>> > 1. Would you explicitly explain how should I adjust >>>> the settings.xml to make it compatible with the potential table that comes >>>> from FM. The current IBI setting.xml uses IBI interactive algorithm. Is >>>> that needed to run CG simulation using FM potential? --- if setting.xml is >>>> not needed please ignore this question. >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> FM is a different CG method than IBI. FM is one shot and >>>> done, while >>>> >> >>>> >> >>> IBI is iterative. >>>> >> >>>> >> >>> You could use the FM potential as a starting potential >>>> for IBI, but >>>> >> >>>> >> >>> this is kind of pointless as FM matches the forces, >>>> while IBI matches >>>> >> >>>> >> >>> the structure. >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> > >>>> >> >>>> >> >>> > 3. For CG simulation the CG configuration should be >>>> used or atomistic one? >>>> >> >>>> >> >>> The CG one. >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> Christoph >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> > >>>> >> >>>> >> >>> > Thank you, >>>> >> >>>> >> >>> > Mohsen >>>> >> >>>> >> >>> > >>>> >> >>>> >> >>> > >>>> >> >>>> >> >>> > On Mon, Jul 19, 2021 at 10:38 PM Christoph Junghans < >>>> [email protected]> wrote: >>>> >> >>>> >> >>> >> >>>> >> >>>> >> >>> >> On Mon, Jul 19, 2021 at 5:47 PM Mohsen Farshad < >>>> [email protected]> wrote: >>>> >> >>>> >> >>> >> > >>>> >> >>>> >> >>> >> > Here are the potential, force, and output >>>> potentials. Would you please let me know whether they are correct? >>>> >> >>>> >> >>> >> The outcomes are actually correct. >>>> >> >>>> >> >>> >> >>>> >> >>>> >> >>> >> Your forces and the potential ends at 0.9nm and so is >>>> the xvg file. >>>> >> >>>> >> >>> >> The values smaller than 0.9nm are not zero. >>>> >> >>>> >> >>> >> We shift the potential in such a way that it is zero >>>> at the cutoff, >>>> >> >>>> >> >>> >> hence all values for r> 0.9nm are zero. >>>> >> >>>> >> >>> >> We put the values in the C12 column of the gromacs >>>> xvg table, hence >>>> >> >>>> >> >>> >> columns 2-5 are empty and only columns 6+7 have >>>> numbers. >>>> >> >>>> >> >>> >> >>>> >> >>>> >> >>> >> Christoph >>>> >> >>>> >> >>> >> > >>>> >> >>>> >> >>> >> > Thank you, >>>> >> >>>> >> >>> >> > Mohsen >>>> >> >>>> >> >>> >> > >>>> >> >>>> >> >>> >> > On Mon, Jul 19, 2021 at 6:34 PM Christoph Junghans < >>>> [email protected]> wrote: >>>> >> >>>> >> >>> >> >> >>>> >> >>>> >> >>> >> >> On Mon, Jul 19, 2021 at 3:04 PM Mohsen Farshad < >>>> [email protected]> wrote: >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > Hi Christoph, >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > I was able to install the Votca using Spack. >>>> However, going through the tutorial I confronted an error after executing >>>> the following command: >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > csg_call table integrate CG-CG.force CG-CG.pot >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > The last lines of the error is as follows: >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > #000: >>>> /tmp/tuo98996/spack-stage/spack-stage-hdf5-1.10.7-3mcrng3jtezm72xs2i2fbwpwzogxsupf/spack-src/src/H5T.c >>>> >>>> line 1708 in H5Tcopy(): not a datatype or dataset >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > major: Invalid arguments to routine >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > minor: Inappropriate type >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > Running subscript 'table_integrate.pl >>>> CG-CG.force CG-CG.pot' (from tags table integrate) dir >>>> /home/tuo98996/spack/opt/spack/linux-centos7-broadwell/gcc-9.3.0/votca-csg-stable-7slgbunnjcw6657pwdjeshozxpfzi3d5/share/votca/scripts/invers >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > The resulting CG table potential is zero for all >>>> the distances. >>>> >> >>>> >> >>> >> >> The integrate script will only act on the first >>>> valid point, usually >>>> >> >>>> >> >>> >> >> marked with "i" in the last column of the force >>>> table. >>>> >> >>>> >> >>> >> >> So that might be the problem. Otherwise send us >>>> the force table and we >>>> >> >>>> >> >>> >> >> can have a look as well. >>>> >> >>>> >> >>> >> >> >>>> >> >>>> >> >>> >> >> Christoph >>>> >> >>>> >> >>> >> >> >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > Looking forward to your feedback, >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > Thanks, >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > Mohsen >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > On Thu, Jul 15, 2021 at 7:02 PM Christoph >>>> Junghans <[email protected]> wrote: >>>> >> >>>> >> >>> >> >> >> >>>> >> >>>> >> >>> >> >> >> Can you run "spack cd -b votca-csg@stable" and >>>> look for a .log file in there? >>>> >> >>>> >> >>> >> >> >> >>>> >> >>>> >> >>> >> >> >> Christoph >>>> >> >>>> >> >>> >> >> >> >>>> >> >>>> >> >>> >> >> >> On Thu, Jul 15, 2021 at 2:42 PM Mohsen Farshad < >>>> [email protected]> wrote: >>>> >> >>>> >> >>> >> >> >> > >>>> >> >>>> >> >>> >> >> >> > On the cluster, the run is not ending now. In >>>> my own machine, it says: >>>> >> >>>> >> >>> >> >> >> > >>>> >> >>>> >> >>> >> >> >> > ==> Error: >>>> votca-csg-stable-t3g3evics7o4vvqtxxunsnx2p67u56bg: Package was not >>>> installed >>>> >> >>>> >> >>> >> >> >> > >>>> >> >>>> >> >>> >> >> >> > ==> Error: Installation request failed. >>>> Refer to reported errors for failing package(s). >>>> >> >>>> >> >>> >> >> >> > >>>> >> >>>> >> >>> >> >> >> > >>>> >> >>>> >> >>> >> >> >> > The last comment on the cluster is following: >>>> >> >>>> >> >>> >> >> >> > >>>> >> >>>> >> >>> >> >> >> > [+] >>>> /home/tuo98996/spack/opt/spack/linux-centos7-haswell/gcc-4.8.5/gromacs-2019.6-xtfitykzurvzarvflpj2v6cu3wywr5fc >>>> >> >>>> >> >>> >> >> >> > >>>> >> >>>> >> >>> >> >> >> > >>>> >> >>>> >> >>> >> >> >> > >>>> >> >>>> >> >>> >> >> >> > On Thu, Jul 15, 2021 at 4:38 PM Christoph >>>> Junghans <[email protected]> wrote: >>>> >> >>>> >> >>> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> On Thu, Jul 15, 2021 at 2:34 PM Mohsen >>>> Farshad <[email protected]> wrote: >>>> >> >>>> >> >>> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> > Hi Christoph, >>>> >> >>>> >> >>> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> > After cloning Spack I inserted the >>>> following commands on my own machine and the cluster, but neither machines >>>> were able to successfully complete the installation after a relatively >>>> long >>>> time. >>>> >> >>>> >> >>> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> > git clone >>>> https://github.com/spack/spack.git spack >>>> >> >>>> >> >>> >> >> >> >> > source spack/share/spack/setup-env.sh >>>> >> >>>> >> >>> >> >> >> >> > spack install votca-csg@stable >>>> >> >>>> >> >>> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> > Do you think there is something wrong with >>>> the compiler or I am missing some commands and installation is more >>>> complicated than I am thinking of? >>>> >> >>>> >> >>> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> Can you post the error message? >>>> >> >>>> >> >>> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> Christoph >>>> >> >>>> >> >>> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> > I have made sure the Spack is updated. >>>> >> >>>> >> >>> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> > Looking forward to hearing from you, >>>> >> >>>> >> >>> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> > Thanks, >>>> >> >>>> >> >>> >> >> >> >> > Mohsen >>>> >> >>>> >> >>> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> > On Sat, Jul 10, 2021 at 10:01 AM Christoph >>>> Junghans <[email protected]> wrote: >>>> >> >>>> >> >>> >> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> >> On Fri, Jul 9, 2021 at 3:52 PM Christoph >>>> Junghans <[email protected]> wrote: >>>> >> >>>> >> >>> >> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> >> > On Fri, Jul 9, 2021 at 3:42 PM Mohsen >>>> Farshad <[email protected]> wrote: >>>> >> >>>> >> >>> >> >> >> >> >> > > >>>> >> >>>> >> >>> >> >> >> >> >> > > Hi Votca developers, >>>> >> >>>> >> >>> >> >> >> >> >> > > >>>> >> >>>> >> >>> >> >> >> >> >> > > Is there a way to solve this issue >>>> without the need for installation of "votca@stable" using spack? >>>> >> >>>> >> >>> >> >> >> >> >> > Not really, we really have to make a >>>> 2021.1 release and bump the spackage. >>>> >> >>>> >> >>> >> >> >> >> >> > Alternatively, you could apply the code >>>> change of the patch >>>> >> >>>> >> >>> >> >> >> >> >> > ( >>>> https://github.com/votca/tools/commit/6bb7e35ba7d1a31247eafb323be2777ec0439cfe >>>> ) >>>> >> >>>> >> >>> >> >> >> >> >> > manually. >>>> >> >>>> >> >>> >> >> >> >> >> > I also made a quick fix in spack: >>>> https://github.com/spack/spack/pull/24815 >>>> >> >>>> >> >>> >> >> >> >> >> > Once that is merged, you should be good >>>> to go. >>>> >> >>>> >> >>> >> >> >> >> >> The fix is part of spack now, just pull >>>> the latest version of spack >>>> >> >>>> >> >>> >> >> >> >> >> and everything should be fine. >>>> >> >>>> >> >>> >> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> >> > Christoph >>>> >> >>>> >> >>> >> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> >> > > >>>> >> >>>> >> >>> >> >> >> >> >> > > Thanks, >>>> >> >>>> >> >>> >> >> >> >> >> > > Mohsen >>>> >> >>>> >> >>> >> >> >> >> >> > > ---------- Forwarded message --------- >>>> >> >>>> >> >>> >> >> >> >> >> > > From: [email protected] >>>> <Unknown> >>>> >> >>>> >> >>> >> >> >> >> >> > > Date: Thursday, July 8, 2021 at >>>> 6:09:31 PM UTC-4 >>>> >> >>>> >> >>> >> >> >> >> >> > > Subject: C++ Compiler issue >>>> >> >>>> >> >>> >> >> >> >> >> > > To: [email protected] <Unknown> >>>> >> >>>> >> >>> >> >> >> >> >> > > >>>> >> >>>> >> >>> >> >> >> >> >> > > >>>> >> >>>> >> >>> >> >> >> >> >> > > Hi Votca developers, >>>> >> >>>> >> >>> >> >> >> >> >> > > >>>> >> >>>> >> >>> >> >> >> >> >> > > My question: C++ Compiler issue: I am >>>> trying to install VOTCA on a supercomputer using spack. I am getting a C++ >>>> error. Could you please have a look at the attached log file? I am trying >>>> to figure out what my next steps are. >>>> >> >>>> >> >>> >> >> >> >> >> > > >>>> >> >>>> >> >>> >> >> >> >> >> > > Response from Christoph: The issue >>>> you found is already fixed (see >>>> >> >>>> >> >>> >> >> >> >> >> > > >>>> https://github.com/votca/tools/pull/361), but not part of a release >>>> >> >>>> >> >>> >> >> >> >> >> > > yet. >>>> >> >>>> >> >>> >> >> >> >> >> > > You can install "votca@stable" using >>>> spack to get the fix. >>>> >> >>>> >> >>> >> >> >> >> >> > > >>>> >> >>>> >> >>> >> >> >> >> >> > > Apologies for the test email. >>>> >> >>>> >> >>> >> >> >> >> >> > > >>>> >> >>>> >> >>> >> >> >> >> >> > > Thank you >>>> >> >>>> >> >>> >> >> >> >> >> > > Akash >>>> >> >>>> >> >>> >> >> >> >> >> > > >>>> >> >>>> >> >>> >> >> >> >> >> > > -- >>>> >> >>>> >> >>> >> >> >> >> >> > > Join us on Slack: >>>> https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> >> >> >> >> >> > > --- >>>> >> >>>> >> >>> >> >> >> >> >> > > You received this message because you >>>> are subscribed to the Google Groups "votca" group. >>>> >> >>>> >> >>> >> >> >> >> >> > > To unsubscribe from this group and >>>> stop receiving emails from it, send an email to >>>> [email protected]. >>>> >> >>>> >> >>> >> >> >> >> >> > > To view this discussion on the web >>>> visit >>>> https://groups.google.com/d/msgid/votca/4ee1f111-852d-4526-9920-55cfe9b110e9n%40googlegroups.com >>>> . >>>> >> >>>> >> >>> >> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> >> > -- >>>> >> >>>> >> >>> >> >> >> >> >> > Christoph Junghans >>>> >> >>>> >> >>> >> >> >> >> >> > Web: http://www.compphys.de >>>> >> >>>> >> >>> >> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> >> -- >>>> >> >>>> >> >>> >> >> >> >> >> Christoph Junghans >>>> >> >>>> >> >>> >> >> >> >> >> Web: http://www.compphys.de >>>> >> >>>> >> >>> >> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> >> -- >>>> >> >>>> >> >>> >> >> >> >> >> Join us on Slack: >>>> https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> >> >> >> >> >> --- >>>> >> >>>> >> >>> >> >> >> >> >> You received this message because you are >>>> subscribed to the Google Groups "votca" group. >>>> >> >>>> >> >>> >> >> >> >> >> To unsubscribe from this group and stop >>>> receiving emails from it, send an email to [email protected] >>>> . >>>> >> >>>> >> >>> >> >> >> >> >> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e42Gj-VuA2sudLLec34W8J5RNuu0ocod9C8aee7jwoMEg%40mail.gmail.com >>>> . >>>> >> >>>> >> >>> >> >> >> >> > >>>> >> >>>> >> >>> >> >> >> >> > -- >>>> >> >>>> >> >>> >> >> >> >> > Join us on Slack: >>>> https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> >> >> >> >> > --- >>>> >> >>>> >> >>> >> >> >> >> > You received this message because you are >>>> subscribed to the Google Groups "votca" group. >>>> >> >>>> >> >>> >> >> >> >> > To unsubscribe from this group and stop >>>> receiving emails from it, send an email to [email protected] >>>> . >>>> >> >>>> >> >>> >> >> >> >> > To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAAbE4DpAJGCt-_E9RLcOQOA8QQ0jDcsm4AyHtHVfGN4JMZiqdA%40mail.gmail.com >>>> . >>>> >> >>>> >> >>> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> -- >>>> >> >>>> >> >>> >> >> >> >> Christoph Junghans >>>> >> >>>> >> >>> >> >> >> >> Web: http://www.compphys.de >>>> >> >>>> >> >>> >> >> >> >> >>>> >> >>>> >> >>> >> >> >> >> -- >>>> >> >>>> >> >>> >> >> >> >> Join us on Slack: >>>> https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> >> >> >> >> --- >>>> >> >>>> >> >>> >> >> >> >> You received this message because you are >>>> subscribed to the Google Groups "votca" group. >>>> >> >>>> >> >>> >> >> >> >> To unsubscribe from this group and stop >>>> receiving emails from it, send an email to [email protected] >>>> . >>>> >> >>>> >> >>> >> >> >> >> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e4cEtmjOuKO3QEMgoHsZSyAJ%3Dp5%2BPS2bihs25p6S%3DkZSA%40mail.gmail.com >>>> . >>>> >> >>>> >> >>> >> >> >> > >>>> >> >>>> >> >>> >> >> >> > -- >>>> >> >>>> >> >>> >> >> >> > Join us on Slack: >>>> https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> >> >> >> > --- >>>> >> >>>> >> >>> >> >> >> > You received this message because you are >>>> subscribed to the Google Groups "votca" group. >>>> >> >>>> >> >>> >> >> >> > To unsubscribe from this group and stop >>>> receiving emails from it, send an email to [email protected] >>>> . >>>> >> >>>> >> >>> >> >> >> > To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAAbE4Dq6vsiEjqxsJGoVLawnA4VwPzLaCbO7zn3Avn2xJoa5rg%40mail.gmail.com >>>> . >>>> >> >>>> >> >>> >> >> >> >>>> >> >>>> >> >>> >> >> >> >>>> >> >>>> >> >>> >> >> >> >>>> >> >>>> >> >>> >> >> >> -- >>>> >> >>>> >> >>> >> >> >> Christoph Junghans >>>> >> >>>> >> >>> >> >> >> Web: http://www.compphys.de >>>> >> >>>> >> >>> >> >> >> >>>> >> >>>> >> >>> >> >> >> -- >>>> >> >>>> >> >>> >> >> >> Join us on Slack: >>>> https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> >> >> >> --- >>>> >> >>>> >> >>> >> >> >> You received this message because you are >>>> subscribed to the Google Groups "votca" group. >>>> >> >>>> >> >>> >> >> >> To unsubscribe from this group and stop >>>> receiving emails from it, send an email to [email protected] >>>> . >>>> >> >>>> >> >>> >> >> >> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e6UhCYcqbPEb5tNk7E4dS6-4OZGzmtA9tjc7zUNsAcg2A%40mail.gmail.com >>>> . >>>> >> >>>> >> >>> >> >> > >>>> >> >>>> >> >>> >> >> > -- >>>> >> >>>> >> >>> >> >> > Join us on Slack: >>>> https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> >> >> > --- >>>> >> >>>> >> >>> >> >> > You received this message because you are >>>> subscribed to the Google Groups "votca" group. >>>> >> >>>> >> >>> >> >> > To unsubscribe from this group and stop >>>> receiving emails from it, send an email to [email protected] >>>> . >>>> >> >>>> >> >>> >> >> > To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAAbE4DqTUn3QnuN1QFwb6UBnouvgbFzAJWfb9YeuL8sPNc7LvQ%40mail.gmail.com >>>> . >>>> >> >>>> >> >>> >> >> >>>> >> >>>> >> >>> >> >> >>>> >> >>>> >> >>> >> >> >>>> >> >>>> >> >>> >> >> -- >>>> >> >>>> >> >>> >> >> Christoph Junghans >>>> >> >>>> >> >>> >> >> Web: http://www.compphys.de >>>> >> >>>> >> >>> >> >> >>>> >> >>>> >> >>> >> >> -- >>>> >> >>>> >> >>> >> >> Join us on Slack: >>>> https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> >> >> --- >>>> >> >>>> >> >>> >> >> You received this message because you are >>>> subscribed to the Google Groups "votca" group. >>>> >> >>>> >> >>> >> >> To unsubscribe from this group and stop receiving >>>> emails from it, send an email to [email protected]. >>>> >> >>>> >> >>> >> >> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e67gFfpCoCrSE3LqRUd_JJkxhzrX%2BiZjaXqWPZL6KSTXQ%40mail.gmail.com >>>> . >>>> >> >>>> >> >>> >> > >>>> >> >>>> >> >>> >> > >>>> >> >>>> >> >>> >> > >>>> >> >>>> >> >>> >> > -- >>>> >> >>>> >> >>> >> > Mohsen Farshad >>>> >> >>>> >> >>> >> > Ph.D. Chemistry >>>> >> >>>> >> >>> >> > University of Maine >>>> >> >>>> >> >>> >> > >>>> >> >>>> >> >>> >> > -- >>>> >> >>>> >> >>> >> > Join us on Slack: >>>> https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> >> > --- >>>> >> >>>> >> >>> >> > You received this message because you are >>>> subscribed to the Google Groups "votca" group. >>>> >> >>>> >> >>> >> > To unsubscribe from this group and stop receiving >>>> emails from it, send an email to [email protected]. >>>> >> >>>> >> >>> >> > To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAAbE4Dr9PXU%3D7j4%3D0TP-azBAHucna2WoWpZxz%3DCGqReCrGnaFA%40mail.gmail.com >>>> . >>>> >> >>>> >> >>> >> >>>> >> >>>> >> >>> >> >>>> >> >>>> >> >>> >> >>>> >> >>>> >> >>> >> -- >>>> >> >>>> >> >>> >> Christoph Junghans >>>> >> >>>> >> >>> >> Web: http://www.compphys.de >>>> >> >>>> >> >>> >> >>>> >> >>>> >> >>> >> -- >>>> >> >>>> >> >>> >> Join us on Slack: >>>> https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> >> --- >>>> >> >>>> >> >>> >> You received this message because you are subscribed >>>> to the Google Groups "votca" group. >>>> >> >>>> >> >>> >> To unsubscribe from this group and stop receiving >>>> emails from it, send an email to [email protected]. >>>> >> >>>> >> >>> >> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e43wNAE%2BD_a4NhA9sCmJT8O8rMd4JpTW-fHrHBU0oOLAg%40mail.gmail.com >>>> . >>>> >> >>>> >> >>> > >>>> >> >>>> >> >>> > -- >>>> >> >>>> >> >>> > Join us on Slack: >>>> https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> > --- >>>> >> >>>> >> >>> > You received this message because you are subscribed >>>> to the Google Groups "votca" group. >>>> >> >>>> >> >>> > To unsubscribe from this group and stop receiving >>>> emails from it, send an email to [email protected]. >>>> >> >>>> >> >>> > To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAAbE4Doyh8wWXaPFoYxHtMPdnrMDA%2BjtBhnPmY3nE9X60asS2g%40mail.gmail.com >>>> . >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> -- >>>> >> >>>> >> >>> Christoph Junghans >>>> >> >>>> >> >>> Web: http://www.compphys.de >>>> >> >>>> >> >>> >>>> >> >>>> >> >>> -- >>>> >> >>>> >> >>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >> >>>> >> >>> --- >>>> >> >>>> >> >>> You received this message because you are subscribed to >>>> the Google Groups "votca" group. >>>> >> >>>> >> >>> To unsubscribe from this group and stop receiving emails >>>> from it, send an email to [email protected]. >>>> >> >>>> >> >>> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e5X1WAuY55LbM3_o5JP2ubHRgJexuHoO0_89bn2YcXvzw%40mail.gmail.com >>>> . >>>> >> >>>> >> >> >>>> >> >>>> >> >> >>>> >> >>>> >> >> >>>> >> >>>> >> >> -- >>>> >> >>>> >> >> Mohsen Farshad >>>> >> >>>> >> >> Ph.D. Chemistry >>>> >> >>>> >> >> University of Maine >>>> >> >>>> >> > >>>> >> >>>> >> > >>>> >> >>>> >> > >>>> >> >>>> >> > -- >>>> >> >>>> >> > Mohsen Farshad >>>> >> >>>> >> > Ph.D. Chemistry >>>> >> >>>> >> > University of Maine >>>> >> >>>> >> > >>>> >> >>>> >> > -- >>>> >> >>>> >> > Join us on Slack: https://join.slack.com/t/votca/signup >>>> >> >>>> >> > --- >>>> >> >>>> >> > You received this message because you are subscribed to >>>> the Google Groups "votca" group. >>>> >> >>>> >> > To unsubscribe from this group and stop receiving emails >>>> from it, send an email to [email protected]. >>>> >> >>>> >> > To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAAbE4DpT89%2BR7m3%3DoFnT_JiEtV6Kx%3DuNSqohEZ5AW8bEBiFygg%40mail.gmail.com >>>> . >>>> >> >>>> >> >>>> >> >>>> >> >>>> >> >>>> >> >>>> >> >>>> >> -- >>>> >> >>>> >> Christoph Junghans >>>> >> >>>> >> Web: http://www.compphys.de >>>> >> >>>> >> >>>> >> >>>> >> -- >>>> >> >>>> >> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >> >>>> >> --- >>>> >> >>>> >> You received this message because you are subscribed to the >>>> Google Groups "votca" group. >>>> >> >>>> >> To unsubscribe from this group and stop receiving emails >>>> from it, send an email to [email protected]. >>>> >> >>>> >> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e6UmuWsd0XJ0NBE6McMTgsYPArPRDNo5OySir-jpAJNYQ%40mail.gmail.com >>>> . >>>> >> >>>> > >>>> >> >>>> > >>>> >> >>>> > >>>> >> >>>> > -- >>>> >> >>>> > Mohsen Farshad >>>> >> >>>> > Ph.D. Chemistry >>>> >> >>>> > University of Maine >>>> >> >>>> > >>>> >> >>>> > -- >>>> >> >>>> > Join us on Slack: https://join.slack.com/t/votca/signup >>>> >> >>>> > --- >>>> >> >>>> > You received this message because you are subscribed to the >>>> Google Groups "votca" group. >>>> >> >>>> > To unsubscribe from this group and stop receiving emails from >>>> it, send an email to [email protected]. >>>> >> >>>> > To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAAbE4DpX7MN5NOxQC5SBbQfKESFyVt0iL_jb0sD4%3DVb3%2BMh%2B6w%40mail.gmail.com >>>> . >>>> >> >>>> >>>> >> >>>> >>>> >> >>>> >>>> >> >>>> -- >>>> >> >>>> Christoph Junghans >>>> >> >>>> Web: http://www.compphys.de >>>> >> >>>> >>>> >> >>>> -- >>>> >> >>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >> >>>> --- >>>> >> >>>> You received this message because you are subscribed to the >>>> Google Groups "votca" group. >>>> >> >>>> To unsubscribe from this group and stop receiving emails from >>>> it, send an email to [email protected]. >>>> >> >>>> >>>> >> >>>> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e6FpEd1X1WGSAMsp__Sj62-%2Bu_d%2BxVgOhRV1am_LDQOcg%40mail.gmail.com >>>> . >>>> >> >>> >>>> >> >>> >>>> >> >>> >>>> >> >>> -- >>>> >> >>> Mohsen Farshad >>>> >> >>> Ph.D. Chemistry >>>> >> >>> University of Maine >>>> >> >>> >>>> >> >>> -- >>>> >> >>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >> >>> --- >>>> >> >>> You received this message because you are subscribed to the >>>> Google Groups "votca" group. >>>> >> >>> To unsubscribe from this group and stop receiving emails from >>>> it, send an email to [email protected]. >>>> >> >>> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAAbE4DoRNR8xanjRDrxEjAzyLomyP9CYYqMngLo_3dBAFvSf6A%40mail.gmail.com >>>> . >>>> >> >> >>>> >> >> -- >>>> >> >> Christoph Junghans >>>> >> >> Web: http://www.compphys.de >>>> >> >> >>>> >> >> -- >>>> >> >> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >> >> --- >>>> >> >> You received this message because you are subscribed to the >>>> Google Groups "votca" group. >>>> >> >> To unsubscribe from this group and stop receiving emails from it, >>>> send an email to [email protected]. >>>> >> >> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e4P_O0e-GhHc0YFS8EbTVOWBdttib7t4W6LQrQuf6xUgQ%40mail.gmail.com >>>> . >>>> >> > >>>> >> > >>>> >> > >>>> >> > -- >>>> >> > Mohsen Farshad >>>> >> > Ph.D. Chemistry >>>> >> > University of Maine >>>> >> > >>>> >> > -- >>>> >> > Join us on Slack: https://join.slack.com/t/votca/signup >>>> >> > --- >>>> >> > You received this message because you are subscribed to the Google >>>> Groups "votca" group. >>>> >> > To unsubscribe from this group and stop receiving emails from it, >>>> send an email to [email protected]. >>>> >> > To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAAbE4DoZRS_df_i-rwGQn0wwz9gXz3UmKt8gtnzib%3DrPpHZTBQ%40mail.gmail.com >>>> . >>>> >> >>>> >> >>>> >> >>>> >> -- >>>> >> Christoph Junghans >>>> >> Web: http://www.compphys.de >>>> >> >>>> >> -- >>>> >> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >> --- >>>> >> You received this message because you are subscribed to the Google >>>> Groups "votca" group. >>>> >> To unsubscribe from this group and stop receiving emails from it, >>>> send an email to [email protected]. >>>> >> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e5f1f9UkfU%3DjXuOjx%3DhBufBLMEVL1b6Dpm9rFPgFyyG6Q%40mail.gmail.com >>>> . >>>> > >>>> > >>>> > >>>> > -- >>>> > Mohsen Farshad >>>> > Ph.D. Chemistry >>>> > University of Maine >>>> > >>>> > -- >>>> > Join us on Slack: https://join.slack.com/t/votca/signup >>>> > --- >>>> > You received this message because you are subscribed to the Google >>>> Groups "votca" group. >>>> > To unsubscribe from this group and stop receiving emails from it, >>>> send an email to [email protected]. >>>> > To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAAbE4DphKMo202XFNH3L7Ywh5r%3D6JP%2BBnB_TzhRmfVQPpVzVmg%40mail.gmail.com >>>> . >>>> >>>> >>>> >>>> -- >>>> Christoph Junghans >>>> Web: http://www.compphys.de >>>> >>>> -- >>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> --- >>>> You received this message because you are subscribed to the Google >>>> Groups "votca" group. >>>> To unsubscribe from this group and stop receiving emails from it, send >>>> an email to [email protected]. >>>> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e5C3SM85AwMbtR8rtG2VtMrTBAzonzW5cGR99617Rx3%3Dw%40mail.gmail.com >>>> . >>>> >>> >>> >>> -- >>> Mohsen Farshad >>> Ph.D. Chemistry >>> University of Maine >>> >>> -- >>> Join us on Slack: https://join.slack.com/t/votca/signup >>> --- >>> You received this message because you are subscribed to the Google >>> Groups "votca" group. >>> To unsubscribe from this group and stop receiving emails from it, send >>> an email to [email protected]. >>> To view this discussion on the web visit >>> https://groups.google.com/d/msgid/votca/CAAbE4DqyhA-iO3Grzmt3aRJz8BkS2M%2BqF2vcuJYAjmvxxvDgRg%40mail.gmail.com >>> >>> <https://groups.google.com/d/msgid/votca/CAAbE4DqyhA-iO3Grzmt3aRJz8BkS2M%2BqF2vcuJYAjmvxxvDgRg%40mail.gmail.com?utm_medium=email&utm_source=footer> >>> . >>> >> -- >> Join us on Slack: https://join.slack.com/t/votca/signup >> --- >> You received this message because you are subscribed to the Google Groups >> "votca" group. >> To unsubscribe from this group and stop receiving emails from it, send an >> email to [email protected]. >> > To view this discussion on the web visit >> https://groups.google.com/d/msgid/votca/CAHG27e7_vk5jx4fjmfrpy%3DnKQXKzB1cjoZQZemE48V41gys4SA%40mail.gmail.com >> >> <https://groups.google.com/d/msgid/votca/CAHG27e7_vk5jx4fjmfrpy%3DnKQXKzB1cjoZQZemE48V41gys4SA%40mail.gmail.com?utm_medium=email&utm_source=footer> >> . >> > > > -- > Mohsen Farshad > Ph.D. Chemistry > University of Maine > -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/e3e77efb-2398-40af-8cf4-8058f6583ddbn%40googlegroups.com.
