Hi David, Thanks for the informative explanation on the equation of motion, I had not realized that.
I changed the integrator from md to sd and confronted a similar error: Fatal error: An atom moved too far between two domain decomposition steps This usually means that your system is not well equilibrated Thanks, Mohsen On Sun, Jul 25, 2021 at 12:37 PM 'David Rosenberger' via votca < [email protected]> wrote: > 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 > <https://groups.google.com/d/msgid/votca/e3e77efb-2398-40af-8cf4-8058f6583ddbn%40googlegroups.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/CAAbE4Don8MGhhLq1k%3Dnt28CsfpzJ8ruDWZfsL1ctvyxUe0VEKg%40mail.gmail.com.
