NAMD QM/MM

From: Constanza Galaz Araya (Ercalary_at_hotmail.com)
Date: Tue Nov 14 2017 - 10:08:45 CST

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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