计算化学公社

标题: dalton计算报错，求助 [打印本页]

作者
Author: Yin 时间: 2018-4-3 15:17
标题: dalton计算报错，求助
.dal文件
[attach]13251[/attach]
部分.mol文件
[attach]13253[/attach]
在服务器里也就2秒就出了log文件，如下
(, 下载次数 Times of downloads: 32)
请问大家，这是哪里出问题了？

作者
Author: Yin 时间: 2018-4-3 15:17
.dal文件
.mol文件

作者
Author: sobereva 时间: 2018-4-3 15:32
你贴的log的截图里没有任何报错信息

作者
Author: Yin 时间: 2018-4-3 15:42

sobereva 发表于 2018-4-3 15:32
你贴的log的截图里没有任何报错信息

老师，计算出来的log文件除了dal文件和mol文件的一些信息，就只有截图里面的信息了，完整log文件信息如下。不知道什么原因，就只是计算到这里了。

   ************************************************************************
   *************** Dalton - An Electronic Structure Program ***************
   ************************************************************************

This is output from DALTON 2015.0
----------------------------------------------------------------------------
NOTE:

Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.

The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.

See the home page "http://daltonprogram.org" for further information.

If results obtained with this code are published,
the appropriate citations would be both of:

   K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
   L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
   J. Cukras, P. Dahle, E. K. Dalskov, U. Ekstroem,
   T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
   L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
   C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
   H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
   M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
   P. Joergensen, M. Kaminski, J. Kauczor, S. Kirpekar,
   T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
   J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
   O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
   C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
   J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
   T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
   T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
   A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
   B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
   K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
----------------------------------------------------------------------------

  Ove Christiansen,       Aarhus University,          Denmark    (CC module)
  Renzo Cimiraglia,       University of Ferrara,       Italy    (NEVPT2)
  Erik K. Dalskov,       UNI-C,                      Denmark    (SOPPA)
  Heike Fliegl,          University of Oslo,          Norway    (CCSD(R12))
  Maria Francesca Iozzi, University of Oslo,          Norway    (RPA)
  Ola B. Lutnaes,          University of Oslo,          Norway    (DFT Hessian)
  Christian Neiss,       Univ. Erlangen-Nuernberg,    Germany    (CCSD(R12))
  Anders Osted,          Copenhagen University,       Denmark    (QM/MM)
  K. O. Sylvester-Hvid,    University of Copenhagen,    Denmark    (MC-SCRF)
  Andrew M. Teale,       University of Nottingham,    England    (DFT-AC, DFT-D)
  David P. Tew,          University of Bristol,       England    (CCSD(R12))
--------------------------------------------------------------------------------

   Date and time (Linux)  : Tue Apr  3 15:06:11 2018
   Host name             : localhost.localdomain

* Work memory size          :  1536000000 = 11.444 gigabytes.

* Directories for basis set searches:
1) /home/wangxin/yx/Co-tpa
2) /usr/local/dalton/basis

Compilation information
-----------------------

Who compiled          | wangxin
Host                   | localhost.localdomain
System                | Linux-2.6.32-431.el6.x86_64
CMake generator       | Unix Makefiles
Processor             | x86_64
64-bit integers       | OFF
MPI                   | ON
Fortran compiler       | /usr/local/bin/mpif90
Fortran compiler version | GNU Fortran (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4)
C compiler             | /usr/local/bin/mpicc
C compiler version    | gcc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4)
C++ compiler          | /usr/local/bin/mpicxx
C++ compiler version    | unknown
BLAS                   | /opt/intel/mkl/lib/intel64/libmkl_gf_lp64.so;/opt/
                        | intel/mkl/lib/intel64/libmkl_sequential.so;/opt/in
                        | tel/mkl/lib/intel64/libmkl_core.so;/usr/lib64/libp
                        | thread.so;/usr/lib64/libm.so
LAPACK                | /opt/intel/mkl/lib/intel64/libmkl_lapack95_lp64.a;
                        | /opt/intel/mkl/lib/intel64/libmkl_gf_lp64.so
Static linking          | OFF
Last Git revision       | d34efb170c481236ad60c789dea90a4c857c6bab
Configuration time    | 2017-09-19 18:25:44.336195

* MPI run using 8 processes.

Content of the .dal input file
----------------------------------

**DALTON INPUT
.RUN RESPONSE
**WAVEFUNCTION
.DFT
B3LYP
*SCF INPUT
.THRESHOLD
1.0D-6
**RESPONSE
*QUADRATIC
.DIPLEN
.TWO-PHOTON
.ROOTS
5
**END OF DALTON INPUT

Content of the .mol file
----------------------------

ATOMBASIS

Atomtypes=5 Charge=+1 Nosymm
Charge=77.0  Atoms=1 basis=stuttgart_rsc_1997_ecp  ECP=stuttgart_rsc_1997_ec
Ir01       -2.125942       -0.591484       -0.007559
Charge=9.0 Atoms=4 basis=6-31G*
F001       -2.481210       7.679847       5.525559
F002       -6.716087       8.273221       -2.169406
F003       -10.055233       -2.821361       5.971535
F004       -11.349695       -3.068915       -2.732544
Charge=7.0 Atoms=5 basis=6-31G*
N001       2.012558       -0.251334       -1.096041
N002       -0.757780       -4.469202       -0.340151
N003       -0.899510       0.003779       3.647171
N004       -3.624495       -0.939194       -3.573472
N005       5.735319       -2.137280       -0.559359
Charge=6.0 Atoms=48 basis=6-31G*
C001       3.879608       1.549575       -1.215094
C002       -3.276785       2.997106       0.496998
C003       1.757445       -4.820691       -0.670853
C004       6.219089       0.419519       -0.806913
C005       3.686856       4.185743       -1.833034
C006       3.182299       -2.458534       -0.755890
C007       1.419184       5.283674       -2.658845
C008       -5.671068       -1.519340       0.895730
C009       2.759000       -7.245210       -0.984547
C010       8.534003       1.825475       -0.602823
C011       -2.528454       4.078029       2.836479
C012       5.935630       5.644612       -1.723430
C013       0.179524       -1.778232       5.094702
C014       -1.198086       2.398062       4.556130
C015       1.145174       -9.314460       -0.935414
C016       -4.739433       4.437077       -1.160292
C017       -2.299797       -0.544241       -5.701304
C018       10.890492       0.759670       0.035905
C019       -1.428633       -8.932735       -0.583925
C020       -10.769549       -2.961201       1.617606
C021       7.547566       -4.091257       -0.098266
C022       -7.275446       -1.938859       -1.218873
C023       8.341251       4.482430       -1.011003
C024       1.307690       7.812128       -3.290013
C025       -6.117043       -1.585480       -3.692525
C026       10.550341       5.935630       -0.725655
C027       -4.590145       8.046454       1.696974
C028       -2.297907       -6.474202       -0.304246
C029       -3.193637       6.589475       3.352374
C030       -5.353594       6.910728       -0.542351
C031       1.065806       -1.298242       7.505992
C032       5.756106       8.218419       -2.384834
C033       7.876379       -4.990767       2.352709
C034       13.016434       2.250664       0.279679
C035       12.842579       4.858486       -0.100155
C036       3.494104       9.288004       -3.135056
C037       -6.642387       -1.827365       3.327808
C038       8.947853       -5.058797       -2.108934
C039       -9.151944       -2.534123       3.639613
C040       -9.788781       -2.647506       -0.782347
C041       0.825810       1.148953       8.450855
C042       -3.369382       -0.754001       -8.076689
C043       10.699629       -6.965531       -1.647841
C044       -7.288674       -1.825475       -6.052793
C045       -0.308025       2.991436       6.980648
C046       9.631934       -6.901280       2.793015
C047       11.039780       -7.887717       0.797464
C048       -5.914843       -1.405956       -8.242985
Charge=1.0 Atoms=29 basis=6-31G*
H001       -0.251334       4.113934       -2.794905
H002       4.762110       -7.513551       -1.292573
H003       0.291018       -3.649061       4.267002
H004       1.902954       -11.204186       -1.184858
H005       -5.404617       3.690635       -2.951752
H006       -0.332592       -0.035905       -5.434852
H007       11.054898       -1.250999       0.374166
H008       -2.755221       -10.495539       -0.534792
H009       -12.721636       -3.507332       1.899175
H010       -0.464873       8.634159       -3.917402
H011       10.470973       7.967085       -0.978878
H012       -5.079584       9.983423       2.144839
H013       -4.285899       -6.060352       -0.028346
H014       1.901064       -2.810023       8.611482
H015       7.422844       9.407057       -2.352709
H016       6.780337       -4.181964       3.887167
H017       14.811673       1.392728       0.782347
H018       14.503648       6.047124       0.105825
H019       3.433632       11.277886       -3.637723
H020       -5.499103       -1.506112       4.998326
H021       8.668174       -4.308576       -3.998660
H022       1.502332       1.613826       10.333023
H023       -2.231767       -0.406291       -9.745318
H024       11.805119       -7.727090       -3.201196
H025       -9.265327       -2.328143       -6.143500
H026       -0.531013       4.894391       7.689296
H027       9.907834       -7.611817       4.697859
H028       12.411721       -9.373042       1.147064
H029       -6.829470       -1.583591       -10.072240

   *******************************************************************
   *********** Output from DALTON general input processing ***********
   *******************************************************************

--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1

Parallel calculation using MPI
AO-direct calculation (in sections where implemented)
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
Dynamic molecular response properties section will be executed (RESPONSE module)
--------------------------------------------------------------------------------

作者
Author: sobereva 时间: 2018-4-3 17:41
Charge=77.0 Atoms=1 basis=stuttgart_rsc_1997_ecp ECP=stuttgart_rsc_1997_ec
这一行末尾少了个p

作者
Author: bomsaude 时间: 2018-4-3 17:42
没算过这样的体系，但从这文件没看出错误提示，请检查以下内容：

1 "Old" integral transformation used (limited to max 255 basis functions)，这个提示和你的计算有关吗？

2 ECP=stuttgart_rsc_1997_ec中p都没了？mol文件中也是这样吗？

3 分子坐标单位是bohr吗？不是的话，在mol中应该指明单位。

等等。。。。。。

作者
Author: sobereva 时间: 2018-4-3 17:54
已测试，把p补上去之后，任务可以正常跑
另注意6L说的单位问题

作者
Author: Yin 时间: 2018-4-9 08:48

bomsaude 发表于 2018-4-3 17:42
没算过这样的体系，但从这文件没看出错误提示，请检查以下内容：

1 "Old" integral transformation used ...

好的非常感谢

作者
Author: Yin 时间: 2018-4-9 08:48

sobereva 发表于 2018-4-3 17:54
已测试，把p补上去之后，任务可以正常跑
另注意6L说的单位问题

好的谢谢老师

欢迎光临计算化学公社 (http://bbs.keinsci.com/)