ORCA运行报错

mfdsrax2

安装了ORCA 5.0.2和OPENMPI 4.1.1，设置了相应的PATH和LD_LIBRARY_PATH，包括ALIAS，但是运行就会报错，这是什么问题


[root01@localhost orca]$ orca TS3-ccsd.inp > TS3-ccsd.out
[localhost.localdomain:07294] PMIX ERROR: OUT-OF-RESOURCE in file dstore_segment.c at line 207
[localhost.localdomain:07294] PMIX ERROR: OUT-OF-RESOURCE in file dstore_base.c at line 661
[localhost.localdomain:07294] PMIX ERROR: OUT-OF-RESOURCE in file dstore_base.c at line 1857
[localhost.localdomain:07294] PMIX ERROR: OUT-OF-RESOURCE in file dstore_base.c at line 2846
[localhost.localdomain:07294] PMIX ERROR: OUT-OF-RESOURCE in file dstore_base.c at line 2894
[localhost.localdomain:07294] PMIX ERROR: OUT-OF-RESOURCE in file server/pmix_server.c at line 3423
[localhost.localdomain:07300] OPAL ERROR: Unreachable in file pmix3x_client.c at line 112
*** An error occurred in MPI_Init
*** on a NULL communicator
*** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,
*** and potentially your MPI job)
[localhost.localdomain:07300] Local abort before MPI_INIT completed completed successfully, but am not able to aggregate error messages, and not able to guarantee that all other processes were killed!
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

Process name: [[52465,1],2]
Exit code: 1
--------------------------------------------------------------------------

zjxitcc

先串行计算1个H2分子看行不行，然后2核并行算H2看行不行。这都不行的话，贴出算H2的报错信息再做判断。
另外，运行mpirun --version, which mpirun等命令看看是不是你装的openmpi

abin

试试,
能否运行?

http://bbs.keinsci.com/thread-26418-1-1.html

Novice

你是新装的ORCA5.0.X吧（之前没有使用过ORCA5.0的其他版本）？如果是，确认一下装openmpi之前，系统里有没有安装gfortran？如果没有，就装个gfortran，然后重新编译openmpi，再试试。
Ubuntu中安装gfortran：
输入命令：sudo apt-get install gfortran
通过命令“gfortran -v”，可以查看gfortran是否安装成功

mfdsrax2

Novice 发表于 2021-12-20 13:11
你是新装的ORCA5.0.X吧（之前没有使用过ORCA5.0的其他版本）？如果是，确认一下装openmpi之前，系统里有没 ...

你好，新装ORCA 5.0.2，之前装有gfortran，之后我又用FC=gfortran重装了一次OPENMPI，问题依旧，日志如下

[root01@localhost orca]$ which gfortran
/usr/bin/gfortran
[root01@localhost orca]$ which g++
/usr/bin/g++
[root01@localhost orca]$ which gcc
/usr/bin/gcc
[root01@localhost orca]$ gfortran -v
使用内建 specs。
COLLECT_GCC=gfortran
COLLECT_LTO_WRAPPER=/usr/libexec/gcc/x86_64-redhat-linux/4.8.5/lto-wrapper
目标：x86_64-redhat-linux
配置为：../configure --prefix=/usr --mandir=/usr/share/man --infodir=/usr/share/info --with-bugurl=http://bugzilla.redhat.com/bugzilla --enable-bootstrap --enable-shared --enable-threads=posix --enable-checking=release --with-system-zlib --enable-__cxa_atexit --disable-libunwind-exceptions --enable-gnu-unique-object --enable-linker-build-id --with-linker-hash-style=gnu --enable-languages=c,c++,objc,obj-c++,java,fortran,ada,go,lto --enable-plugin --enable-initfini-array --disable-libgcj --with-isl=/builddir/build/BUILD/gcc-4.8.5-20150702/obj-x86_64-redhat-linux/isl-install --with-cloog=/builddir/build/BUILD/gcc-4.8.5-20150702/obj-x86_64-redhat-linux/cloog-install --enable-gnu-indirect-function --with-tune=generic --with-arch_32=x86-64 --build=x86_64-redhat-linux
线程模型：posix
gcc 版本 4.8.5 20150623 (Red Hat 4.8.5-28) (GCC)
[root01@localhost orca]$ mpirun --version
mpirun (Open MPI) 4.1.1

Report bugs to http://www.open-mpi.org/community/help/
[root01@localhost orca]$ which mpirun
~/openmpi-4.1.1/bin/mpirun

mfdsrax2

zjxitcc 发表于 2021-12-19 15:39
先串行计算1个H2分子看行不行，然后2核并行算H2看行不行。这都不行的话，贴出算H2的报错信息再做判断。
另 ...

你好，我试了一下，单核计算好像可以，只要并行就不行，OPENMPI版本日志在楼上的图里

fygfjhj

mfdsrax2 发表于 2021-12-21 15:20
你好，我试了一下，单核计算好像可以，只要并行就不行，OPENMPI版本日志在楼上的图里

请问您的这个问题解决了吗，我也遇到这个问题了

mfdsrax2

fygfjhj 发表于 2022-2-25 18:43
请问您的这个问题解决了吗，我也遇到这个问题了

服务器系统文件夹满了，写不进新文件，删了一些就好了

fygfjhj

mfdsrax2 发表于 2022-2-26 08:22
服务器系统文件夹满了，写不进新文件，删了一些就好了

谢谢~