Re: [AMBER] amber18 compilation for cuda.MPI

From: Hector A. Baldoni via AMBER <amber.ambermd.org>
Date: Sun, 03 Mar 2024 11:00:01 -0300

Dear Dulal,

It looks like the error is related to the removal of a write-protected
file in the NetCDF library. Here are a few steps you can take to resolve
this issue:

1. **Check File Permissions:**
    Make sure that you have the necessary permissions to modify or delete
files in the specified directory. You can use the `ls -l` command to
check the permissions of the file and the directory.
    ls -l /home/srabani/Downloads/amber18/lib/libnetcdf.a
    If the file is write-protected, you might need to change its
permissions using the `chmod` command:
    chmod +w /home/srabani/Downloads/amber18/lib/libnetcdf.a

2. **Re-run the Configuration:**
    After ensuring that you have the required permissions, you can try
running the `./configure` command again:
    ./configure -cuda -mpi gnu

3. **Clean and Rebuild:**
    If the issue persists, you may want to clean the build directory and
start the configuration and compilation process from scratch. Use the
following commands:
    make clean
    ./configure -cuda -mpi gnu
    make

4. **Manual Removal (if necessary):**
    If all else fails, you can manually remove the write-protected file
and then run the configuration again. Please be cautious when using the
`rm` command, as it will permanently delete files.
    rm -f /home/srabani/Downloads/amber18/lib/libnetcdf.a
    ./configure -cuda -mpi gnu

5. **Check System Dependencies:**
    Ensure that you have all the required dependencies installed on your
system, especially those related to NetCDF. You may need to install the
development version of the NetCDF library.
    sudo apt-get install libnetcdf-dev


Greeting,
Hector

El 2024-03-03 05:16, Dulal Mondal via AMBER escribió:
> Please response.
>
> On Sat, 2 Mar, 2024, 12:29 pm Dulal Mondal, <
> babunmondal.chem.kgpian.iitkgp.ac.in> wrote:
>
>> Dear Experts,
>>
>> I am trying to compile amber18 cuda.MPI. I type the following command
>>
>> ./configure -cuda -mpi gnu
>>
>> But it shows the following message.
>> Testing flex:OK
>>
>> Testing bison:
>> OK
>>
>>
>>
>>
>>
>> *Checking NetCDF... Using bundled NetCDF library. NetCDF must be
>> rebuilt./bin/rm: remove write-protected regular file
>> ‘/home/srabani/Downloads/amber18/lib/libnetcdf.a’? *
>> How do I solve this problem?
>>
>> --
>> *With regards,*
>> *Dulal Mondal,*
>> *Research Scholar,*
>> *Department of Chemistry,*
>> *IIT Kharagpur, Kharagpur 721302.*
>>
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber

-- 
--------------------------------------
  Dr. Hector A. Baldoni
  Profesor Titular (FQByF-UNSL)
  Investigador Adjunto (IMASL-CONICET)
  Area de Quimica General e Inorganica
  Universidad Nacional de San Luis
  Chacabuco 917 (D5700BWS)
  San Luis - Argentina
  hbaldoni at unsl dot edu dot ar
  Tel.:+54-(0)266-4520300 ext. 6157
--------------------------------------
2024 - Año de la Defensa de la Vida, la Libertad y la Propiedad.
Decreto 55/2024 GN
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Received on Sun Mar 03 2024 - 06:30:02 PST
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