ORCA运行CASSCF报错求助

skdmax · 发表于 Post on 2023-7-27 11:49:30

使用ORCA进行CASSCF运算总是没办法成功运行，特来求助。
ORCA5.0.4版本，运行单点能计算可以正常运行，说明ORCA的安装是没问题的。
麻烦各位老师帮忙看一下是什么问题导致的，感谢感谢。
========================
CASSCF输入文件为：
! BLYP D3 def2-SVP def2/J noautostart miniprint nopop
%maxcore 4096
%pal nprocs 8 end
* xyz 0 1
Ir             -0.08807600 -0.21738000 -0.10031500
C                0.98550700 1.64533400 -0.79577700
C                1.86070700 0.54664200 -1.04280000
C                2.30826700 0.01531200 0.25367800
C                1.61569400 0.68812500 1.27323600
C                0.70738500 1.65177300 0.63729100
C                0.36820200 2.56887600 -1.78992500
H                0.62867500 3.60676800 -1.55455800
H                -0.72363800 2.46870000 -1.76819600
H                0.70817800 2.34849800 -2.80396400
C                2.39343000 0.07996500 -2.35793500
H                1.78906200 0.45236100 -3.18754000
H                2.39039100 -1.01301300 -2.39984500
H                3.42576300 0.42502700 -2.49898400
C                3.30475700 -1.08460800 0.39602500
H                4.27098000 -0.77353900 -0.01994200
H                2.97026100 -1.97515400 -0.14604000
H                3.45122700 -1.36117200 1.44152800
C                1.69460000 0.46492100 2.74715300
H                2.05862000 1.36904400 3.24975800
H                2.36435200 -0.36143000 2.99223600
H                0.70363700 0.22357200 3.14505500
C                -0.14263000 2.64644000 1.36327700
H                0.42814000 3.56308900 1.56212800
H                -0.48272000 2.23525800 2.31623900
H                -1.03280300 2.89664000 0.78158500
Cl                0.38267800 -2.50338000 -0.60191000
Cl             -1.39265600 -1.00261100 1.76053600
C                -2.91679200 0.35001600 -0.49206200
O                -3.32324800 1.32339400 0.12772000
N                -1.60402900 0.37253300 -0.95254100
C                -3.74276000 -0.83440500 -0.92242100
H                -3.46789100 -1.68797300 -0.29409600
H                -4.80268300 -0.60093800 -0.79665000
H                -3.53210200 -1.10085000 -1.96351600
*
%casscf
nel 6
norb 6
nroots 2
nevpt2 true
end

========================
输出的报错提示为：

         ************************************************************
         *       Program running with 8 parallel MPI-processes    *
         *             working on a common directory             *
         ************************************************************
-------------------------------------------------------------------------------
                           ORCA-CASSCF
-------------------------------------------------------------------------------

Setting up the integral package    ... [Ir96:1273203] *** Process received signal ***
[Ir96:1273203] Signal: Segmentation fault (11)
[Ir96:1273203] Signal code: Address not mapped (1)
[Ir96:1273203] Failing at address: (nil)
[Ir96:1273204] *** Process received signal ***
[Ir96:1273204] Signal: Segmentation fault (11)
[Ir96:1273204] Signal code: Address not mapped (1)
[Ir96:1273204] Failing at address: (nil)
[Ir96:1273206] *** Process received signal ***
[Ir96:1273206] Signal: Segmentation fault (11)
[Ir96:1273206] Signal code: Address not mapped (1)
[Ir96:1273206] Failing at address: (nil)
[Ir96:1273207] *** Process received signal ***
[Ir96:1273207] Signal: Segmentation fault (11)
[Ir96:1273207] Signal code: Address not mapped (1)
[Ir96:1273207] Failing at address: (nil)
[Ir96:1273209] *** Process received signal ***
[Ir96:1273209] Signal: Segmentation fault (11)
[Ir96:1273209] Signal code: Address not mapped (1)
[Ir96:1273209] Failing at address: (nil)
[Ir96:1273214] *** Process received signal ***
[Ir96:1273214] Signal: Segmentation fault (11)
[Ir96:1273214] Signal code: Address not mapped (1)
[Ir96:1273214] Failing at address: (nil)
[Ir96:1273205] *** Process received signal ***
[Ir96:1273205] Signal: Segmentation fault (11)
[Ir96:1273205] Signal code: Address not mapped (1)
[Ir96:1273205] Failing at address: (nil)
[Ir96:1273211] *** Process received signal ***
[Ir96:1273211] Signal: Segmentation fault (11)
[Ir96:1273211] Signal code: Address not mapped (1)
[Ir96:1273211] Failing at address: (nil)
[Ir96:1273207] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x149b85c42520]
[Ir96:1273207] [ 1] /home/hao/orca5/orca_casscf_mpi[0x17e5330]
[Ir96:1273207] [ 2] /home/hao/orca5/orca_casscf_mpi[0x16c7284]
[Ir96:1273207] [ 3] /home/hao/orca5/orca_casscf_mpi[0x16c6ba5]
[Ir96:1273207] [ 4] /home/hao/orca5/orca_casscf_mpi[0x5f3654]
[Ir96:1273209] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x14b7bea42520]
[Ir96:1273209] [ 1] /home/hao/orca5/orca_casscf_mpi[0x17e5330]
[Ir96:1273209] [ 2] /home/hao/orca5/orca_casscf_mpi[0x16c7284]
[Ir96:1273209] [ 3] /home/hao/orca5/orca_casscf_mpi[0x16c6ba5]
[Ir96:1273209] [ 4] /home/hao/orca5/orca_casscf_mpi[0x5f3654]
[Ir96:1273209] [ 5] [Ir96:1273203] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x153f87642520]
[Ir96:1273203] [ 1] /home/hao/orca5/orca_casscf_mpi[0x17e5330]
[Ir96:1273203] [ 2] [Ir96:1273214] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x149108a42520]
[Ir96:1273214] [ 1] /home/hao/orca5/orca_casscf_mpi[0x17e5330]
[Ir96:1273214] [ 2] /home/hao/orca5/orca_casscf_mpi[0x16c7284]
[Ir96:1273214] [ 3] /home/hao/orca5/orca_casscf_mpi[0x16c6ba5]
[Ir96:1273214] [ 4] /home/hao/orca5/orca_casscf_mpi[0x5f3654]
[Ir96:1273214] [ 5] [Ir96:1273204] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x14aa7b042520]
[Ir96:1273204] [ 1] /home/hao/orca5/orca_casscf_mpi[0x17e5330]
[Ir96:1273204] [ 2] /home/hao/orca5/orca_casscf_mpi[0x16c7284]
[Ir96:1273204] [ 3] /home/hao/orca5/orca_casscf_mpi[0x16c6ba5]
[Ir96:1273204] [ 4] /home/hao/orca5/orca_casscf_mpi[0x5f3654]
[Ir96:1273204] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x14b7bea29d90]
[Ir96:1273209] [ 6] /home/hao/orca5/orca_casscf_mpi[0x16c7284]
[Ir96:1273203] [ 3] /home/hao/orca5/orca_casscf_mpi[0x16c6ba5]
[Ir96:1273203] [ 4] /home/hao/orca5/orca_casscf_mpi[0x5f3654]
[Ir96:1273203] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x149108a29d90]
[Ir96:1273214] [ 6] [Ir96:1273206] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x150717842520]
[Ir96:1273207] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x149b85c29d90]
[Ir96:1273207] [ 6] /lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x14aa7b029d90]
[Ir96:1273204] [ 6] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x14aa7b029e40]
[Ir96:1273204] [ 7] /home/hao/orca5/orca_casscf_mpi[0x4fffe6]
[Ir96:1273204] *** End of error message ***
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x149b85c29e40]
[Ir96:1273207] [ 7] /home/hao/orca5/orca_casscf_mpi[0x4fffe6]
[Ir96:1273207] *** End of error message ***
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x14b7bea29e40]
[Ir96:1273209] [ 7] /home/hao/orca5/orca_casscf_mpi[0x4fffe6]
[Ir96:1273209] *** End of error message ***
/lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x153f87629d90]
[Ir96:1273203] [ 6] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x153f87629e40]
[Ir96:1273203] [ 7] /home/hao/orca5/orca_casscf_mpi[0x4fffe6]
[Ir96:1273203] *** End of error message ***
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x149108a29e40]
[Ir96:1273214] [ 7] /home/hao/orca5/orca_casscf_mpi[0x4fffe6]
[Ir96:1273214] *** End of error message ***
[Ir96:1273211] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x14a956842520]
[Ir96:1273211] [ 1] /home/hao/orca5/orca_casscf_mpi[0x17e5330]
[Ir96:1273211] [ 2] /home/hao/orca5/orca_casscf_mpi[0x16c7284]
[Ir96:1273211] [ 3] /home/hao/orca5/orca_casscf_mpi[0x16c6ba5]
[Ir96:1273211] [ 4] /home/hao/orca5/orca_casscf_mpi[0x5f3654]
[Ir96:1273211] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x14a956829d90]
[Ir96:1273211] [ 6] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x14a956829e40]
[Ir96:1273211] [ 7] /home/hao/orca5/orca_casscf_mpi[0x4fffe6]
[Ir96:1273211] *** End of error message ***
[Ir96:1273205] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x154d6aa42520]
[Ir96:1273205] [ 1] /home/hao/orca5/orca_casscf_mpi[0x17e5330]
[Ir96:1273205] [ 2] /home/hao/orca5/orca_casscf_mpi[0x16c7284]
[Ir96:1273205] [ 3] /home/hao/orca5/orca_casscf_mpi[0x16c6ba5]
[Ir96:1273205] [ 4] /home/hao/orca5/orca_casscf_mpi[0x5f3654]
[Ir96:1273205] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x154d6aa29d90]
[Ir96:1273205] [ 6] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x154d6aa29e40]
[Ir96:1273205] [ 7] /home/hao/orca5/orca_casscf_mpi[0x4fffe6]
[Ir96:1273205] *** End of error message ***
[Ir96:1273206] [ 1] /home/hao/orca5/orca_casscf_mpi[0x17e5330]
[Ir96:1273206] [ 2] /home/hao/orca5/orca_casscf_mpi[0x16c7284]
[Ir96:1273206] [ 3] /home/hao/orca5/orca_casscf_mpi[0x16c6ba5]
[Ir96:1273206] [ 4] /home/hao/orca5/orca_casscf_mpi[0x5f3654]
[Ir96:1273206] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x150717829d90]
[Ir96:1273206] [ 6] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x150717829e40]
[Ir96:1273206] [ 7] /home/hao/orca5/orca_casscf_mpi[0x4fffe6]
[Ir96:1273206] *** End of error message ***
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 4 with PID 0 on node Ir96 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------

ORCA finished by error termination in CASSCF
Calling Command: mpirun -np 8  /home/hao/orca5/orca_casscf_mpi Ir_nitrene_cas.casinp.tmp Ir_nitrene_cas
[file orca_tools/qcmsg.cpp, line 458]:
  .... aborting the run

[file orca_tools/qcmsg.cpp, line 458]:
  .... aborting the run

wzkchem5 · 发表于 Post on 2023-7-27 16:27:06

有一定概率是内存不足，可以尝试增加maxcore

anson · 发表于 Post on 2023-7-27 17:40:24

可能是内存不够试试换成4核但每核8192

skdmax · 发表于 Post on 2023-7-28 16:21:48

anson 发表于 2023-7-27 17:40
可能是内存不够试试换成4核但每核8192

每核8192？

skdmax · 发表于 Post on 2023-7-28 16:25:32

wzkchem5 发表于 2023-7-27 16:27
有一定概率是内存不足，可以尝试增加maxcore

谢谢您的回复，我尝试了单核8192还是不行，同样的错误。
%maxcore 8192
@pal nprocs 1 end

wzkchem5 · 发表于 Post on 2023-7-28 17:20:20

skdmax 发表于 2023-7-28 09:25
谢谢您的回复，我尝试了单核8192还是不行，同样的错误。
%maxcore 8192
@pal nprocs 1 end

比这个分子小的体系可以跑通吗？

skdmax · 发表于 Post on 2023-7-29 11:40:46

wzkchem5 发表于 2023-7-28 17:20
比这个分子小的体系可以跑通吗？

也是不行的，跑benzene也是不行的，感觉是哪里出问题了，但是又不知道。。。

wzkchem5 · 发表于 Post on 2023-7-29 16:06:39

skdmax 发表于 2023-7-29 04:40
也是不行的，跑benzene也是不行的，感觉是哪里出问题了，但是又不知道。。。

突然发现一个问题，既然这是一个CASSCF计算，你为什么要写BLYP呢？

zjxitcc · 发表于 Post on 2023-7-29 22:23:54

本帖最后由 zjxitcc 于 2023-7-30 09:58 编辑

没看懂你的计算流程和计算思路，也没看懂报错。这体系不算简单，CASSCF初始轨道要专门构造，不可随意搭建计算步骤。不妨先用MOKIT来个自动的CASSCF计算看看，输入文件Ir.gjf如下

%mem=200GB
%nprocshared=48
#p CASSCF/genecp
mokit{}
0 1
Ir -0.08807600 -0.21738000 -0.10031500
...
H -3.53210200 -1.10085000 -1.96351600
Ir 0
def2TZVP
****
H C N O Cl 0
def2SVP
****
Ir 0
def2TZVP

复制代码

提交

automr Ir.gjf >Ir.out 2>&1 &

复制代码

默认自动调用PySCF做CASSCF计算，你想用ORCA的话可以写成mokit{CASSCF_prog=ORCA}，我试过8核32GB内存ORCA可以正常完成此步计算。自动多参考计算给出的结果是CASSCF(8,8)，电子能量是

...
Enter subroutine do_cas...
CASSCF(8,8) using program pyscf
doubly_occ=74, nvir=280, Root=0, Xmult=1, RIJK=F
No. of active alpha/beta e = 4/4
$python Ir_uhf_gvb20_CASSCF.py >Ir_uhf_gvb20_CASSCF.out 2>&1
E(CASCI) = -1616.04250381 a.u.
E(CASSCF) = -1616.08330346 a.u.
----------------------- Radical index -----------------------
biradical character (2c^2) y0= 0.145
tetraradical character(2c^2) y1= 0.068
Yamaguchi's unpaired electrons (sum_n n(2-n) ): 1.171
Head-Gordon's unpaired electrons(sum_n min(n,(2-n))): 0.615
Head-Gordon's unpaired electrons(sum_n (n(2-n))^2 ): 0.212
-------------------------------------------------------------
Leave subroutine do_cas at Sat Jul 29 16:02:47 2023

复制代码

双自由基特征也给了。还有中间各步的fch文件，可视化方便。其中这两个文件最重要
Ir_uhf_uno_asrot2gvb20_s.fch GVB轨道，有20对成键轨道和反键轨道，图像十分局域、清晰（这文件同时也是CASSCF初始轨道）
Ir_uhf_gvb20_CASSCF_NO.fch CASSCF(8,8)自然轨道

IrC12H18Cl2NO_fch.7z (2.6 MB, 下载次数 Times of downloads: 8)
经过观察上述两文件的轨道，为充分考虑Ir=N双键、Ir与五元环的相互作用，也为了避免将来可能被审稿人质疑，严谨起见，我们将活性空间扩大至(12,12)，新的gjf文件如下

%mem=200GB
%nprocshared=48
#p CASSCF(12,12)/genecp
mokit{ist=5,readno='Ir_uhf_uno_asrot2gvb20_s.fch'}

复制代码

由于想要添加的2对轨道已经在HONO-4, HONO-5, LUNO+4, LUNO+5位置了，不用调换任何轨道顺序，直接读入GVB轨道开算。把上述文件的CASSCF(12,12)换成NEVPT(12,12)即可自动进行NEVPT2计算。整个过程自动省力，轨道图像清晰，有理有据，且ORCA不会报错。

skdmax · 发表于 Post on 2023-7-31 16:02:21

zjxitcc 发表于 2023-7-29 22:23
没看懂你的计算流程和计算思路，也没看懂报错。这体系不算简单，CASSCF初始轨道要专门构造，不可随意搭建计 ...

太感谢了！！非常感谢，我试着学习一下哈！

The_only_oneZLY · 发表于 Post on 2024-4-21 20:17:54

zjxitcc 发表于 2023-7-29 22:23
没看懂你的计算流程和计算思路，也没看懂报错。这体系不算简单，CASSCF初始轨道要专门构造，不可随意搭建计 ...

老师您好，出现这个报错是因为mokit的原因吗？

但是我在编译Mokit的时候并没有出现报错，并且Mokit目录下的bin目录下也产生了相应的可执行文件，因此我不太确定是Mokit的问题还是python的问题。

zjxitcc · 发表于 Post on 2024-4-21 20:40:54

The_only_oneZLY 发表于 2024-4-21 20:17
老师您好，出现这个报错是因为mokit的原因吗？

按方式一/二/三/四安装MOKIT后，需要书写的环境变量不完全一样，请仔细对照你是方式几。
https://gitlab.com/jxzou/mokit/-/blob/master/README_zh.md

The_only_oneZLY · 发表于 Post on 2024-5-5 08:15:41

本帖最后由 The_only_oneZLY 于 2024-5-6 16:19 编辑

zjxitcc 发表于 2024-4-21 20:40
按方式一/二/三/四安装MOKIT后，需要书写的环境变量不完全一样，请仔细对照你是方式几。
https://gitlab ...

老师，我用mokit做casscf自动计算时，报了一个gamess计算的错误，

然后我查看了h2o_uhf_uno_asrot2gvb4.gms文件，发现是生成的gamess的inp文件里MAXIT=500的原因，请问老师可以在mokit中设置
参数调整生成inp文件中的MAXIT值吗？

sobereva · 发表于 Post on 2024-5-6 11:11:16

The_only_oneZLY 发表于 2024-5-5 08:15
老师，我用mokit做casscf自动计算时，报了一个gamess计算的错误，

你的第一张图贴图方式不对，应编辑帖子修改。并注意看置顶的社员必读贴了解正确贴图方式

zjxitcc · 发表于 Post on 2024-5-6 14:05:20

本帖最后由 zjxitcc 于 2024-5-6 14:09 编辑

The_only_oneZLY 发表于 2024-5-5 08:15
老师，我用mokit做casscf自动计算时，报了一个gamess计算的错误，

不是inp文件问题，是你没有一键修改GAMESS，仔细阅读https://jeanwsr.gitlab.io/mokit- ... .html#4410-gvb_prog

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[ORCA] ORCA运行CASSCF报错求助

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