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plumed
Erro in Patching the file
PLUMED location: /usr/local/lib/plumed diff file: /usr/local/lib/plumed/patches/gromacs-2020.4.diff sourcing config file: /usr/local/lib/plumed/patches/gromacs-2020.4.config ERROR: Preliminary test not passed. It seems that this is not gromacs-2020.4, or you are in the wrong directory If you are sure about what you are doing, use -f
Am getting the above error. How to rectify it.
The error message tells you that you are launching the command from the wrong directory.
Did you try to cd to the root directory of gromacs?
sir , i tried but it return error
i am sending the error
@.:~$ plumed help Usage: plumed [options] [command] [command options] plumed [command] -h|--help: to print help for a specific command Options: [help|-h|--help] : to print this help [--is-installed] : fails if plumed is not installed [--has-mpi] : fails if plumed is running without MPI [--has-dlopen] : fails if plumed is compiled without dlopen [--load LIB] : loads a shared object (typically a plugin library) [--standalone-executable] : tells plumed not to look for commands implemented as scripts Commands: plumed completion : dump a function usable for programmable completion plumed driver : analyze trajectories with plumed plumed driver-float : analyze trajectories with plumed (single precision version) plumed gentemplate : print out a template input for a particular action plumed info : provide informations about plumed plumed kt : print out the value of kT at a particular temperature plumed manual : print out a description of the keywords for an action in html plumed pathtools : print out a description of the keywords for an action in html plumed pdbrenumber : Modify atom numbers in a PDB, possibly using hybrid-36 coding plumed pesmd : Langevin dynamics on PLUMED energy landscape plumed simplemd : run lj code plumed sum_hills : sum the hills with plumed plumed selector : create lists of serial atom numbers plumed mklib : compile a .cpp file into a shared library plumed newcv : create a new collective variable from a template plumed vim2html : convert plumed input file to colored html using vim syntax plumed config : inquire plumed about how it was configure plumed partial_tempering : scale parameters in a gromacs topology to implement solute or partial tempering plumed patch : patch an MD engine @.:~$ plumed patch -p PLUMED patching tool
- amber18 4) gromacs-2020.4 7) namd-2.13
- gromacs-2018.8 5) gromacs-4.5.7 8) qespresso-5.0.2
- gromacs-2019.6 6) namd-2.12 9) qespresso-6.2 Choose the best matching code/version:4 MD engine: gromacs-2020.4 PLUMED location: /usr/local/lib/plumed diff file: /usr/local/lib/plumed/patches/gromacs-2020.4.diff sourcing config file: /usr/local/lib/plumed/patches/gromacs-2020.4.config ERROR: Preliminary test not passed. It seems that this is not gromacs-2020.4, or you are in the wrong directory If you are sure about what you are doing, use -f
With Thanks & Regards, Dr. PARASURAMAN.P Assistant Professor of Pharmaceutical Chemistry, *Faculty of Pharmacy, * M.S. Ramaiah University of Applied Sciences, University House, Gnanagangothri Campus, New BEL Road, M.S. R Nagar, Bengaluru-560054, Karnataka, India.
Mobile No.: +91-9629396767 Home page http://www.msruas.ac.in/staff/fph_pharmachem#Parasuraman. Research Gate https://www.researchgate.net/profile/Parasuraman_Pavadai . LinkedIN https://www.linkedin.com/in/dr-parasuraman-pavadai-a7713547/ . Google Scholar https://scholar.google.co.in/citations?hl=en&user=JwIroG8AAAAJ
"Success is the result of perfection, hard work, learning from failure, loyalty, and persistence"
On Fri, Jun 4, 2021 at 12:26 AM Giovanni @.***> wrote:
The error message tells you that you are launching the command from the wrong directory.
Did you try to cd to the root directory of gromacs?
— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/plumed/plumed2/issues/696#issuecomment-854102210, or unsubscribe https://github.com/notifications/unsubscribe-auth/AHQ4G7XK6R6K44BBU7ONQETTQ7F7HANCNFSM46BF2MPA .
@.:~$ whereis gromacs gromacs: /usr/local/gromacs @.:~$ cd /usr/local/gromacs @.:/usr/local/gromacs$ ls bin include lib share @.:/usr/local/gromacs$ plumed patch -p PLUMED patching tool
- amber18 4) gromacs-2020.4 7) namd-2.13
- gromacs-2018.8 5) gromacs-4.5.7 8) qespresso-5.0.2
- gromacs-2019.6 6) namd-2.12 9) qespresso-6.2 Choose the best matching code/version:4 MD engine: gromacs-2020.4 PLUMED location: /usr/local/lib/plumed diff file: /usr/local/lib/plumed/patches/gromacs-2020.4.diff sourcing config file: /usr/local/lib/plumed/patches/gromacs-2020.4.config ERROR: Preliminary test not passed. It seems that this is not gromacs-2020.4, or you are in the wrong directory If you are sure about what you are doing, use -f
is there any straight forward way to install it???
With Thanks & Regards, Dr. PARASURAMAN.P Assistant Professor of Pharmaceutical Chemistry, *Faculty of Pharmacy, * M.S. Ramaiah University of Applied Sciences, University House, Gnanagangothri Campus, New BEL Road, M.S. R Nagar, Bengaluru-560054, Karnataka, India.
Mobile No.: +91-9629396767 Home page http://www.msruas.ac.in/staff/fph_pharmachem#Parasuraman. Research Gate https://www.researchgate.net/profile/Parasuraman_Pavadai . LinkedIN https://www.linkedin.com/in/dr-parasuraman-pavadai-a7713547/ . Google Scholar https://scholar.google.co.in/citations?hl=en&user=JwIroG8AAAAJ
"Success is the result of perfection, hard work, learning from failure, loyalty, and persistence"
On Sat, Jun 5, 2021 at 9:18 PM Dr. Parasuraman P @.***> wrote:
sir , i tried but it return error
i am sending the error
@.:~$ plumed help Usage: plumed [options] [command] [command options] plumed [command] -h|--help: to print help for a specific command Options: [help|-h|--help] : to print this help [--is-installed] : fails if plumed is not installed [--has-mpi] : fails if plumed is running without MPI [--has-dlopen] : fails if plumed is compiled without dlopen [--load LIB] : loads a shared object (typically a plugin library) [--standalone-executable] : tells plumed not to look for commands implemented as scripts Commands: plumed completion : dump a function usable for programmable completion plumed driver : analyze trajectories with plumed plumed driver-float : analyze trajectories with plumed (single precision version) plumed gentemplate : print out a template input for a particular action plumed info : provide informations about plumed plumed kt : print out the value of kT at a particular temperature plumed manual : print out a description of the keywords for an action in html plumed pathtools : print out a description of the keywords for an action in html plumed pdbrenumber : Modify atom numbers in a PDB, possibly using hybrid-36 coding plumed pesmd : Langevin dynamics on PLUMED energy landscape plumed simplemd : run lj code plumed sum_hills : sum the hills with plumed plumed selector : create lists of serial atom numbers plumed mklib : compile a .cpp file into a shared library plumed newcv : create a new collective variable from a template plumed vim2html : convert plumed input file to colored html using vim syntax plumed config : inquire plumed about how it was configure plumed partial_tempering : scale parameters in a gromacs topology to implement solute or partial tempering plumed patch : patch an MD engine @.:~$ plumed patch -p PLUMED patching tool
- amber18 4) gromacs-2020.4 7) namd-2.13
- gromacs-2018.8 5) gromacs-4.5.7 8) qespresso-5.0.2
- gromacs-2019.6 6) namd-2.12 9) qespresso-6.2 Choose the best matching code/version:4 MD engine: gromacs-2020.4 PLUMED location: /usr/local/lib/plumed diff file: /usr/local/lib/plumed/patches/gromacs-2020.4.diff sourcing config file: /usr/local/lib/plumed/patches/gromacs-2020.4.config ERROR: Preliminary test not passed. It seems that this is not gromacs-2020.4, or you are in the wrong directory If you are sure about what you are doing, use -f
With Thanks & Regards, Dr. PARASURAMAN.P Assistant Professor of Pharmaceutical Chemistry, *Faculty of Pharmacy, * M.S. Ramaiah University of Applied Sciences, University House, Gnanagangothri Campus, New BEL Road, M.S. R Nagar, Bengaluru-560054, Karnataka, India.
Mobile No.: +91-9629396767 Home page http://www.msruas.ac.in/staff/fph_pharmachem#Parasuraman. Research Gate https://www.researchgate.net/profile/Parasuraman_Pavadai . LinkedIN https://www.linkedin.com/in/dr-parasuraman-pavadai-a7713547/ . Google Scholar https://scholar.google.co.in/citations?hl=en&user=JwIroG8AAAAJ
"Success is the result of perfection, hard work, learning from failure, loyalty, and persistence"
On Fri, Jun 4, 2021 at 12:26 AM Giovanni @.***> wrote:
The error message tells you that you are launching the command from the wrong directory.
Did you try to cd to the root directory of gromacs?
— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/plumed/plumed2/issues/696#issuecomment-854102210, or unsubscribe https://github.com/notifications/unsubscribe-auth/AHQ4G7XK6R6K44BBU7ONQETTQ7F7HANCNFSM46BF2MPA .