计算化学公社

标题: PSI4无法运行——Segmentation fault (core dumped) [打印本页]

作者
Author: liyaohx 时间: 2020-1-22 12:32
标题: PSI4无法运行——Segmentation fault (core dumped)
本帖最后由 liyaohx 于 2020-1-22 13:33 编辑

实验室不能联网，我是从pis4官网上下载好的Psi4conda-1.3.2-py36-Linux-x86_64.sh进行安装：
[chenh@Pauling programs]$ ./Psi4conda-1.3.2-py36-Linux-x86_64.sh

Welcome to Psi4conda 1.3.2

Psi4conda will now be installed into this location:
/home/chenh/psi4conda

  - Press ENTER to confirm the location
  - Press CTRL-C to abort the installation
  - Or specify a different location below

[/home/chenh/psi4conda] >>> /home/chenh/ly/sourcefolders/psi4conda
PREFIX=/home/chenh/ly/sourcefolders/psi4conda
installing: python-3.6.8-h0371630_0 ...
Python 3.6.8 :: Anaconda, Inc.
installing: blas-1.0-mkl ...
installing: ca-certificates-2019.1.23-0 ...
installing: dftd3-3.2.1-h84218bc_2 ...
installing: dkh-1.2-h173d85e_2 ...
installing: gcp-2.0.2-h84218bc_1 ...
installing: gdma-2.2.6-h0e1e685_6 ...
installing: intel-openmp-2019.3-199 ...
installing: libgcc-ng-8.2.0-hdf63c60_1 ...
installing: libgfortran-ng-7.3.0-hdf63c60_0 ...
installing: libint-1.2.1-hb4a4fd4_6 ...
installing: libstdcxx-ng-8.2.0-hdf63c60_1 ...
installing: simint-0.7-h642920c_1 ...
installing: gau2grid-1.3.1-h035aef0_0 ...
installing: gmp-6.1.2-h6c8ec71_1 ...
installing: gsl-2.4-h14c3975_4 ...
installing: libffi-3.2.1-hd88cf55_4 ...
installing: libxc-4.3.4-h7b6447c_0 ...
installing: metis-5.1.0-hf484d3e_4 ...
installing: mkl-2019.3-199 ...
installing: ncurses-6.1-he6710b0_1 ...
installing: openssl-1.1.1b-h7b6447c_1 ...
installing: tbb-2019.4-hfd86e86_0 ...
installing: xz-5.2.4-h14c3975_4 ...
installing: yaml-0.1.7-had09818_2 ...
installing: zlib-1.2.11-h7b6447c_3 ...
installing: glpk-4.65-h3ceedfd_2 ...
installing: hdf5-1.10.2-hba1933b_1 ...
installing: libedit-3.1.20181209-hc058e9b_0 ...
installing: libefp-1.5.0-h84097be_1 ...
installing: readline-7.0-h7b6447c_5 ...
installing: suitesparse-5.2.0-h9e4a6bb_0 ...
installing: tk-8.6.8-hbc83047_0 ...
installing: ambit-0.3-h137fa24_1 ...
installing: chemps2-1.8.9-h8c3debe_0 ...
installing: sqlite-3.28.0-h7b6447c_0 ...
installing: asn1crypto-0.24.0-py36_0 ...
installing: atomicwrites-1.3.0-py36_1 ...
installing: attrs-19.1.0-py36_1 ...
installing: certifi-2019.3.9-py36_0 ...
installing: chardet-3.0.4-py36_1 ...
installing: cvxopt-1.2.0-py36hfa32c7d_0 ...
installing: dataclasses-0.6-py_0 ...
installing: decorator-4.4.0-py36_1 ...
installing: future-0.17.1-py36_0 ...
installing: idna-2.8-py36_0 ...
installing: jsonpickle-0.9.6-py36_0 ...
installing: more-itertools-7.0.0-py36_0 ...
installing: numpy-base-1.16.3-py36hde5b4d6_0 ...
installing: pcmsolver-1.2.1-py36h8733eb9_0 ...
installing: pluggy-0.11.0-py_0 ...
installing: py-1.8.0-py36_0 ...
installing: pycosat-0.6.3-py36h14c3975_0 ...
installing: pycparser-2.19-py36_0 ...
installing: pylibefp-0.4+f42ffb8-py36h5a86982_1 ...
installing: pysocks-1.7.0-py36_0 ...
installing: ruamel_yaml-0.15.46-py36h14c3975_0 ...
installing: six-1.12.0-py36_0 ...
installing: v2rdm_casscf-0.8-py36hc3560e4_6 ...
installing: wcwidth-0.1.7-py36_0 ...
installing: cffi-1.12.3-py36h2e261b9_0 ...
installing: deepdiff-3.3.0-py36_1 ...
installing: mkl_random-1.0.2-py36hd81dba3_0 ...
installing: pydantic-0.23-py36_0 ...
installing: setuptools-41.0.1-py36_0 ...
installing: cryptography-2.6.1-py36h1ba5d50_0 ...
installing: networkx-2.3-py_0 ...
installing: pint-0.9-py36_2 ...
installing: pytest-4.5.0-py36_0 ...
installing: wheel-0.33.4-py36_0 ...
installing: pip-19.1.1-py36_0 ...
installing: pyopenssl-19.0.0-py36_0 ...
installing: urllib3-1.24.2-py36_0 ...
installing: requests-2.21.0-py36_0 ...
installing: conda-4.6.14-py36_0 ...
installing: h5py-2.8.0-py36h989c5e5_3 ...
installing: mkl_fft-1.0.12-py36ha843d7b_0 ...
installing: numpy-1.16.3-py36h7e9f1db_0 ...
installing: qcelemental-0.4.0-py_0 ...
installing: resp-0.7-py36ha93d1a2_0 ...
installing: scipy-1.2.1-py36h7c811a0_0 ...
installing: openfermion-0.9-py36hd763080_1 ...
installing: psi4-1.3.2+ecbda83-py36h189457c_0 ...

  Thank you for installing Psi4.
Website: psicode.org
Forum: forum.psicode.org
Manual:  psicode.org/psi4manual/master/index.html
GitHub:  github.com/psi4/psi4
Binary:  anaconda.org/psi4/psi4
Inputs:  /home/chenh/ly/sourcefolders/psi4conda/share/psi4/samples
Test (after first activating conda installation or environment):
   psi4 /home/chenh/ly/sourcefolders/psi4conda/share/psi4/samples/sapt1/test.in
   psi4 --test

  For csh/tcsh command-line use, add to shell or ~/.tcshrc file:
source /home/chenh/ly/sourcefolders/psi4conda/etc/profile.d/conda.csh
conda activate
setenv PSI_SCRATCH /path/to/existing/writable/local-not-network/disk/for/scratch/files

  For sh/bash command-line use, add to shell or ~/.bashrc file:
source /home/chenh/ly/sourcefolders/psi4conda/etc/profile.d/conda.sh
conda activate
export PSI_SCRATCH=/path/to/existing/writable/local-not-network/disk/for/scratch/files

installing: snsmp2-1.0.3-py36he403277_2 ...
installing: openfermionpsi4-0.4-py36h934b37d_0 ...
installing: psi4-rt-1.3.2-py36ha6b60c8_0 ...
if: Expression Syntax.
ERROR: executing post_install.sh failed
[chenh@Pauling programs]$ psi4 -V
Segmentation fault (core dumped)

跪求安装好的老师指导一下

作者
Author: sobereva 时间: 2020-1-22 13:21
重新编辑帖子，里面一大堆论坛格式标识，根本看不清楚内容。发帖之后一定要记得检查

作者
Author: liyaohx 时间: 2020-1-22 13:33
好的老师

作者
Author: wuzhiyi 时间: 2020-1-22 17:15
我也是一样的问题怀疑是SIMD的问题坐等大佬回答

作者
Author: liyaohx 时间: 2020-1-22 21:27

wuzhiyi 发表于 2020-1-22 17:15
我也是一样的问题怀疑是SIMD的问题坐等大佬回答

什么是SIMD？

作者
Author: wuzhiyi 时间: 2020-1-22 23:59

liyaohx 发表于 2020-1-22 21:27
什么是SIMD？

Single instruction, multiple data比如SSE AVX AVX2 这种

作者
Author: sobereva 时间: 2020-1-23 20:02
你最好把你的操作系统的具体版本、CPU型号发到PSI4官方论坛上，看开发者怎么说
我的机子（包括只支持AVX和也支持AVX2的两种CPU）在CentOS 7.x上运行从没遇到过问题

作者
Author: alonewolfyang 时间: 2020-4-20 21:47
我也是用你这种方式安装的，并且显示安装成功，但是用Sob老师博文里面的例子测试的时候出现了你这里的错误，和你不同的地方是我是在超算上安装的

作者
Author: sunshixx 时间: 2020-6-9 01:04

alonewolfyang 发表于 2020-4-20 21:47
我也是用你这种方式安装的，并且显示安装成功，但是用Sob老师博文里面的例子测试的时候出现了你这里的错误 ...

请问你解决了吗，我也在超算上安装的，但是无法运行

作者
Author: alonewolfyang 时间: 2020-6-10 14:19

sunshixx 发表于 2020-6-9 01:04
请问你解决了吗，我也在超算上安装的，但是无法运行

没，超算限制太多，我一时半会也没找出问题，就在自己电脑上装着用了

作者
Author: sunshixx 时间: 2020-6-10 16:30

alonewolfyang 发表于 2020-6-10 14:19
没，超算限制太多，我一时半会也没找出问题，就在自己电脑上装着用了

我安装成功了。官网下载1.3.2的安装包，然后按照教程安装即可。

欢迎光临计算化学公社 (http://bbs.keinsci.com/)