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本帖最后由 liaorongbao 于 2019-8-18 21:48 编辑
第一部分：我的家目录的.bashrc的最关键部位按照楼上注释后如下(只复制了一部分)
# export PATH="$PATH":.
# export PATH=/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/usr:$PATH
# export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/chen/bkd/IntelFortranCompiler/composer_xe_2013_sp1.1.106/mkl/lib/intel64
# export PATH="$PATH":/home/chen/bkd/IntelFortranCompiler/composer_xe_2013_sp1.1.106/bin/intel64
# export PATH="$PATH":/home/chen/bkd/IntelFortranCompiler/composer_xe_2013_sp1.1.106/mkl/bin/intel64
# #export PATH="$PATH":.
#export PATH=/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/usr:$PATH
# #export PATH=/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/usr:$PATH
# #export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64
# #export PATH="$PATH":/opt/intel/composer_xe_2013.2.146/bin/intel64
# #export PATH="$PATH":/opt/intel/composer_xe_2013.2.146/mkl/bin/intel64
# #source /opt/intel/bin/compilervars.sh intel64
export PATH=$PATH:/home/liaorongbao/openmpi314/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/liaorongbao/openmpi314/lib
export PATH=$PATH:/home/liaorongbao/ORCA/orca_4_2_0_linux_x86-64_shared_openmpi314
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/liaorongbao/ORCA/orca_4_2_0_linux_x86-64_shared_openmpi314
alias orca='/home/liaorongbao/ORCA/orca_4_2_0_linux_x86-64_shared_openmpi314/orca'
第二部分：执行ORCA运行文件后出错如下
liaorongbao@liaorongbao:~/ORCA$ orca test.inp
*****************
* O R C A *
*****************
此处被我省略一大段
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = test.inp
| 1> ! BLYP def2-SVP noautostart miniprint pal4
| 2> * xyz 0 1
| 3> C 0.00000000 0.00000000 -0.56221066
| 4> H 0.00000000 -0.92444767 -1.10110537
| 5> H -0.00000000 0.92444767 -1.10110537
| 6> O 0.00000000 0.00000000 0.69618930
| 7> *
| 8>
此处被我省略一段
| 24>
| 25> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 -0.562211
H 0.000000 -0.924448 -1.101105
H -0.000000 0.924448 -1.101105
O 0.000000 0.000000 0.696189
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000 0.000000 -1.062424
1 H 1.0000 0 1.008 0.000000 -1.746953 -2.080788
2 H 1.0000 0 1.008 -0.000000 1.746953 -2.080788
3 O 8.0000 0 15.999 0.000000 0.000000 1.315607
--------------------------------------------------------------------------
There are not enough slots available in the system to satisfy the 4
slots that were requested by the application:
/home/liaorongbao/ORCA/orca_4_2_0_linux_x86-64_shared_openmpi314/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.
--------------------------------------------------------------------------
ORCA finished by error termination in GTOInt
Calling Command: mpirun -np 4 /home/liaorongbao/ORCA/orca_4_2_0_linux_x86-64_shared_openmpi314/orca_gtoint_mpi test.int.tmp test
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run
liaorongbao@liaorongbao:~/ORCA$
第三部分：感觉出错信息告诉我slot数量不够，网查这个是插槽。要求4个。不知道是个什么插槽。是不是处理器要求4个？ 怎么在输入文件里面改变成1个处理器呢
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发表于 Post on 2019-8-18 18:35:03
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楼主 Author
发表于 Post on 2019-8-19 11:21:24