但是我直接运行mpirun -np 16 /opt/gridware/apps/orca/orca_4_2_0_linux_x86-64_openmpi314/orca_gtoint_mpi orc_job.int.tmp orc_job則一切正常
而且amber单独运行一切正常，orca单独运行也一切正常。
附上amber输入文件
Minimize waters
&cntrl
imin = 1, ! Perform an energy minimization
ntx = 1, ! Read Coordinates, but no velocities
irest = 0, ! Do not restart the simulation
ntmin = 1, ! For NCYC cycles the steepest descent method is used then conjugate gradient is switched on
nmropt = 0, ! No nmr-type analysis will be done
maxcyc = 2000, ! The maximum number of cycles of minimization.
ncyc = 1000, ! The method of minimization will be switched from steepest descent to conjugate gradient after NCYC cycles.
ntpr = 100, ! Frequency of printing of the energy and its components.
ntwr = 250, ! Every ntwr steps during dynamics, the “restrt” file will be written.
cut = 10.0, ! Non-bond cut off
ifqnt = 1, ! Use external QM
/
&qmmm
qmmask=':12,127,158',
qmcharge=0,
spin = 1,
qm_ewald = 0,
qm_theory = 'EXTERN',
qmcut = 10.0, ! just use 1 nm
qmshake = 0,
writepdb = 1,
/
&orc
basis = '',
method = 'B97-3c',
num_threads = 1,
/
You have to use the same MPI version that you used during compilation. There are exceptions to this rule, but in general this is required.
With OpenMPI versions that I tested, it is not possible to run both sander.MPI and Orca in parallel. It is likely that this will fail. You probably have to use the serial sander version. Typically this is not a big issue since the MM computation is much faster than ab inito or DFT QM. http://archive.ambermd.org/201803/0026.html