From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Tue Nov 14 2017 - 11:39:49 CST
Dear Constanza,
>From your output, it is clear that ORCA cannot find the libmpi.so library.
To solve the issue, you should add to your "~/.bashrc" (or similar, if you
use another shell) a line that adds the path to that MPI library to your
LD_LIBRARY_PATH.
For example, for bash, you should add the following to your bashrc file:
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/path/to/mpi/library/"
You should also check the manual for ORCA to make sure the installation
follows all procedures and suggestions.
Best,
Marcelo
--- Marcelo Cardoso dos Reis Melo PhD Candidate Luthey-Schulten Group University of Illinois at Urbana-Champaign crdsdsr2_at_illinois.edu +1 (217) 244-5983 On 14 November 2017 at 10:08, Constanza Galaz Araya <Ercalary_at_hotmail.com> wrote: > > Dear NAMD users, I have the following problem to execute a QM / MM simulation according to the steps of the recent NAMD QM / MM tutorial executed by terminal namd2 with the configuration file generated by QwikMD for minimization, which describes the following error (In this case I am working with ORCA 3.0.3): > > TCL: Minimizing for 100 steps > Info: List of ranks running QM simulations: 0. > /home/zehel/Escritorio/Tesis/NAMDQMMM/orca_3_0_3_linux_x86-64/orca_gtoint_mpi: error while loading shared libraries: libmpi.so.1: cannot open shared object file: No such file or directory > /home/zehel/Escritorio/Tesis/NAMDQMMM/orca_3_0_3_linux_x86-64/orca_gtoint_mpi: error while loading shared libraries: libmpi.so.1: cannot open shared object file: No such file or directory > /home/zehel/Escritorio/Tesis/NAMDQMMM/orca_3_0_3_linux_x86-64/orca_gtoint_mpi: error while loading shared libraries: libmpi.so.1: cannot open shared object file: No such file or directory > /home/zehel/Escritorio/Tesis/NAMDQMMM/orca_3_0_3_linux_x86-64/orca_gtoint_mpi: error while loading shared libraries: libmpi.so.1: cannot open shared object file: No such file or directory > /home/zehel/Escritorio/Tesis/NAMDQMMM/orca_3_0_3_linux_x86-64/orca_gtoint_mpi: error while loading shared libraries: libmpi.so.1: cannot open shared object file: No such file or directory > /home/zehel/Escritorio/Tesis/NAMDQMMM/orca_3_0_3_linux_x86-64/orca_gtoint_mpi: error while loading shared libraries: libmpi.so.1: cannot open shared object file: No such file or directory > /home/zehel/Escritorio/Tesis/NAMDQMMM/orca_3_0_3_linux_x86-64/orca_gtoint_mpi: error while loading shared libraries: libmpi.so.1: cannot open shared object file: No such file or directory > /home/zehel/Escritorio/Tesis/NAMDQMMM/orca_3_0_3_linux_x86-64/orca_gtoint_mpi: error while loading shared libraries: libmpi.so.1: cannot open shared object file: No such file or directory > ORCA finished by error termination in ORCA_GTOInt > ERROR: Could not find QM output file! > FATAL ERROR: No such file or directory > ------------- Processor 0 Exiting: Called CmiAbort ------------ > Reason: FATAL ERROR: No such file or directory > > [0] Stack Traceback: > [0:0] [0x142f2be] > [0:1] [0x4fa5ad] > [0:2] [0x57b7b4] > [0:3] [0x1280a9c] > [0:4] [0x128100b] > [0:5] [0x1438cc5] > [0:6] [0xeb5714] > [0:7] TclInvokeStringCommand+0x88 [0x149aed8] > [0:8] [0x149d9f0] > [0:9] [0x149edd6] > [0:10] [0x149f5b6] > [0:11] [0x15013c1] > > I have already tried different configurations and versions of openmpi but I still have the same library problem, is there someone who has had a similar problem? > > Beforehand thank you very much!
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