求助：cp2k报错没有足够slots

limen

cp2k设置参考http://sobereva.com/586,请教疑问：
1.运行cp2k test.inp >test.out命令报错（但是安装cp2k时推荐20个进程）：



There are not enough slots available in the system to satisfy the 20
slots that were requested by the application:

  cp2k.popt

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.

2.mpirun -np 20 cp2k.popt test.inp >test.out 报错如上，降至12正常但是cp2k test.inp >test.out命令仍然报错，说明alias cp2k='mpirun -np 12 cp2k.popt'用不了

3.运行cp2k.ssmp test.inp >test.out命令没报错。

sobereva

主动交代机子有多少物理核心多少逻辑核心

limen

sobereva 发表于 2023-9-10 20:45
主动交代机子有多少物理核心多少逻辑核心

老师，单CPU，14核。

sobereva

limen 发表于 2023-9-10 21:05
老师，单CPU，14核。

14核怎么可能用-np 20

limen

sobereva 发表于 2023-9-10 21:40
14核怎么可能用-np 20

老师，后面我把核数改为12了，alias没用怎么回事？

sobereva

没加对地方，或者改完了.bashrc没重新进入终端

limen

limen 发表于 2023-9-10 22:48
老师，后面我把核数改为12了，alias没用怎么回事？

编译的时候提示我20核

limen

好的，老师