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老师您好，我将核数设置成2，每核1G，结果还是相同的报错。下面是输出文件后面几十行，以及作业提交系统输出。
h2o.out:
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in new redundant internal coordinates
Making redundant internal coordinates ... (new redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
Diagonalizing the G-matrix .... done
The first mode is .... 0
The number of degrees of freedom .... 3
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(H 1,O 0) 0.9600 0.519956
2. B(H 2,O 0) 0.9600 0.519956
3. A(H 1,O 0,H 2) 109.5000 0.321834
-----------------------------------------------------------------
Number of atoms .... 3
Number of degrees of freedom .... 3
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 0.000000 0.000000 0.000000
H 0.960000 0.000000 0.000000
H -0.320455 0.904936 0.000000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 0.000000 0.000000 0.000000
1 H 1.0000 0 1.008 1.814137 0.000000 0.000000
2 H 1.0000 0 1.008 -0.605571 1.710081 0.000000
ORCA finished by error termination in GTOInt
Calling Command: mpirun -np 2 /opt/orca/5.0.3/openmpi/4.1.1/orca_gtoint_mpi h2o.int.tmp h2o
[file orca_tools/qcmsg.cpp, line 465]:
.... aborting the run
提交系统输出：
--------------------------------------------------------------------------
There are not enough slots available in the system to satisfy the 2
slots that were requested by the application:
/opt/orca/5.0.3/openmpi/4.1.1/orca_gtoint_mpi
Either request fewer slots for your application, or make more slots
available for use.
A "slot" is the Open MPI term for an allocatable unit where we can
launch a process. The number of slots available are defined by the
environment in which Open MPI processes are run:
1. Hostfile, via "slots=N" clauses (N defaults to number of
processor cores if not provided)
2. The --host command line parameter, via a ":N" suffix on the
hostname (N defaults to 1 if not provided)
3. Resource manager (e.g., SLURM, PBS/Torque, LSF, etc.)
4. If none of a hostfile, the --host command line parameter, or an
RM is present, Open MPI defaults to the number of processor cores
In all the above cases, if you want Open MPI to default to the number
of hardware threads instead of the number of processor cores, use the
--use-hwthread-cpus option.
Alternatively, you can use the --oversubscribe option to ignore the
number of available slots when deciding the number of processes to
launch.
--------------------------------------------------------------------------
[file orca_tools/qcmsg.cpp, line 465]:
.... aborting the run
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发表于 Post on 2024-6-13 17:31:39
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