ccsd(t) problem
Clicked A Few Times
1:18:15 AM PDT - Sun, Oct 8th 2017
Dear developers and users of nwchem,

I got an error when i was runing the 'task ccsd(t) saddle' module.

Here is the ending of outputfile:
ccsd(t): done      145 out of      201 progress:   72.1%

ccsd(t): done      146 out of      201 progress:   72.6%

ccsd(t): done      147 out of      201 progress:   73.1%

ccsd(t): done      148 out of      201 progress:   73.6%

ccsd(t): done      149 out of      201 progress:   74.1%

ccsd(t): done      150 out of      201 progress:   74.6%

ccsd(t): done      151 out of      201 progress:   75.1%

ccsd(t): done      152 out of      201 progress:   75.6%

ccsd(t): done      153 out of      201 progress:   76.1%

ccsd(t): done      154 out of      201 progress:   76.6%

ccsd(t): done      155 out of      201 progress:   77.1%
24: error ival=4
(rank:24 hostname:gk1531 pid:31751):ARMCI DASSERT fail. ../../ga-5-4/armci/src/devices/openib/openib.c:armci_call_data_server():2209 cond:(pdscr->status==IBV_WC_SUCCESS)
0:Terminate signal was sent, status=: 15
(rank:0 hostname:gk1536 pid:9258):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigTermHandler():477 cond:0

It seemed not caused by bad geometry. What does the "ival=4" mean?
Here is my input:

memory stack 1500 mb heap 100 mb global 1500 mb
start 01
permanent_dir ./perm
scratch_dir ./scratch

charge -1
geometry units angstroms noautoz noautosym print xyz
H                    -0.23074692    -0.80502172    -0.63610990

H                    -0.22005887     0.79522434    -0.66200930

N                    -0.50955257     0.00610625    -0.08628908

Cl                    1.36658873     0.00910170     0.92937088

F                    -1.90684621    -0.00545554    -1.41895140
end

basis "ao basis"
  • library aug-cc-pvtz file /home-gk/users/nscc338_XYL/nwchem-6.6/src/basis/libraries/
end

ccsd
 nodisk
end

task scf saddle
task ccsd(t) saddle
task ccsd(t) freq

Thanks.

Clicked A Few Times
1:47:48 AM PDT - Sun, Oct 8th 2017
The strange thing is, the "task ccsd(t) optimize" module works well at the same condition(cores and nodes).
It crashed when it comes to running the "task ccsd(t) saddle"

Gets Around
12:58:34 PM PST - Thu, Feb 22nd 2018
Try MPI-PR instead of OPENIB for ARMCI_NETWORK. ARMCI InfiniBand support is rather fragile for large-memory coupled-cluster jobs.

Forum Vet
8:45:44 AM PST - Sat, Feb 24th 2018
The nodisk method and the memory design in the input make the calcualtion slow.
It seems it can go on with NWCHEM6.8 on Ubuntu17.10 and OpenMpi
... 
 symmetry use  F

commencing triples evaluation - blocking       1

ccsd(t): done        1 out of      201 progress:    0.5%

ccsd(t): done        2 out of      201 progress:    1.0%

ccsd(t): done        3 out of      201 progress:    1.5%

ccsd(t): done        4 out of      201 progress:    2.0%

ccsd(t): done        5 out of      201 progress:    2.5%

ccsd(t): done        6 out of      201 progress:    3.0%

ccsd(t): done        7 out of      201 progress:    3.5%

ccsd(t): done        8 out of      201 progress:    4.0%

ccsd(t): done        9 out of      201 progress:    4.5%

ccsd(t): done       10 out of      201 progress:    5.0%

ccsd(t): done       11 out of      201 progress:    5.5%

ccsd(t): done       12 out of      201 progress:    6.0%

ccsd(t): done       13 out of      201 progress:    6.5%

ccsd(t): done       14 out of      201 progress:    7.0%

ccsd(t): done       15 out of      201 progress:    7.5%

ccsd(t): done       16 out of      201 progress:    8.0%

ccsd(t): done       17 out of      201 progress:    8.5%

ccsd(t): done       18 out of      201 progress:    9.0%

ccsd(t): done       19 out of      201 progress:    9.5%

ccsd(t): done       20 out of      201 progress:   10.0%

ccsd(t): done       21 out of      201 progress:   10.4%

ccsd(t): done       22 out of      201 progress:   10.9%

ccsd(t): done       23 out of      201 progress:   11.4%

ccsd(t): done       24 out of      201 progress:   11.9%

ccsd(t): done       25 out of      201 progress:   12.4%

ccsd(t): done       26 out of      201 progress:   12.9%

ccsd(t): done       27 out of      201 progress:   13.4%

ccsd(t): done       28 out of      201 progress:   13.9%

ccsd(t): done       29 out of      201 progress:   14.4%

ccsd(t): done       30 out of      201 progress:   14.9%

ccsd(t): done       31 out of      201 progress:   15.4%

ccsd(t): done       32 out of      201 progress:   15.9%

ccsd(t): done       33 out of      201 progress:   16.4%

ccsd(t): done       34 out of      201 progress:   16.9%

ccsd(t): done       35 out of      201 progress:   17.4%

ccsd(t): done       36 out of      201 progress:   17.9%

ccsd(t): done       37 out of      201 progress:   18.4%

ccsd(t): done       38 out of      201 progress:   18.9%

ccsd(t): done       39 out of      201 progress:   19.4%

ccsd(t): done       40 out of      201 progress:   19.9%

ccsd(t): done       41 out of      201 progress:   20.4%

ccsd(t): done       42 out of      201 progress:   20.9%

ccsd(t): done       43 out of      201 progress:   21.4%

ccsd(t): done       44 out of      201 progress:   21.9%

ccsd(t): done       45 out of      201 progress:   22.4%

ccsd(t): done       46 out of      201 progress:   22.9%

ccsd(t): done       47 out of      201 progress:   23.4%

ccsd(t): done       48 out of      201 progress:   23.9%

ccsd(t): done       49 out of      201 progress:   24.4%

ccsd(t): done       50 out of      201 progress:   24.9%

ccsd(t): done       51 out of      201 progress:   25.4%

ccsd(t): done       52 out of      201 progress:   25.9%

ccsd(t): done       53 out of      201 progress:   26.4%

ccsd(t): done       54 out of      201 progress:   26.9%

ccsd(t): done       55 out of      201 progress:   27.4%

ccsd(t): done       56 out of      201 progress:   27.9%

ccsd(t): done       57 out of      201 progress:   28.4%

ccsd(t): done       58 out of      201 progress:   28.9%

ccsd(t): done       59 out of      201 progress:   29.4%

ccsd(t): done       60 out of      201 progress:   29.9%

ccsd(t): done       61 out of      201 progress:   30.3%

ccsd(t): done       62 out of      201 progress:   30.8%

ccsd(t): done       63 out of      201 progress:   31.3%

ccsd(t): done       64 out of      201 progress:   31.8%

ccsd(t): done       65 out of      201 progress:   32.3%

ccsd(t): done       66 out of      201 progress:   32.8%

ccsd(t): done       67 out of      201 progress:   33.3%

ccsd(t): done       68 out of      201 progress:   33.8%

ccsd(t): done       69 out of      201 progress:   34.3%

ccsd(t): done       70 out of      201 progress:   34.8%

ccsd(t): done       71 out of      201 progress:   35.3%

ccsd(t): done       72 out of      201 progress:   35.8%

ccsd(t): done       73 out of      201 progress:   36.3%

ccsd(t): done       74 out of      201 progress:   36.8%

ccsd(t): done       75 out of      201 progress:   37.3%

ccsd(t): done       76 out of      201 progress:   37.8%

ccsd(t): done       77 out of      201 progress:   38.3%

ccsd(t): done       78 out of      201 progress:   38.8%

ccsd(t): done       79 out of      201 progress:   39.3%

ccsd(t): done       80 out of      201 progress:   39.8%

ccsd(t): done       81 out of      201 progress:   40.3%

ccsd(t): done       82 out of      201 progress:   40.8%

ccsd(t): done       83 out of      201 progress:   41.3%

ccsd(t): done       84 out of      201 progress:   41.8%

ccsd(t): done       85 out of      201 progress:   42.3%

ccsd(t): done       86 out of      201 progress:   42.8%

ccsd(t): done       87 out of      201 progress:   43.3%

ccsd(t): done       88 out of      201 progress:   43.8%

ccsd(t): done       89 out of      201 progress:   44.3%

ccsd(t): done       90 out of      201 progress:   44.8%

ccsd(t): done       91 out of      201 progress:   45.3%

ccsd(t): done       92 out of      201 progress:   45.8%

ccsd(t): done       93 out of      201 progress:   46.3%

ccsd(t): done       94 out of      201 progress:   46.8%

ccsd(t): done       95 out of      201 progress:   47.3%

ccsd(t): done       96 out of      201 progress:   47.8%

ccsd(t): done       97 out of      201 progress:   48.3%

ccsd(t): done       98 out of      201 progress:   48.8%

ccsd(t): done       99 out of      201 progress:   49.3%

ccsd(t): done      100 out of      201 progress:   49.8%

ccsd(t): done      101 out of      201 progress:   50.2%

ccsd(t): done      102 out of      201 progress:   50.7%

ccsd(t): done      103 out of      201 progress:   51.2%

ccsd(t): done      104 out of      201 progress:   51.7%

ccsd(t): done      105 out of      201 progress:   52.2%

ccsd(t): done      106 out of      201 progress:   52.7%

ccsd(t): done      107 out of      201 progress:   53.2%

ccsd(t): done      108 out of      201 progress:   53.7%

ccsd(t): done      109 out of      201 progress:   54.2%

ccsd(t): done      110 out of      201 progress:   54.7%

ccsd(t): done      111 out of      201 progress:   55.2%

ccsd(t): done      112 out of      201 progress:   55.7%

ccsd(t): done      113 out of      201 progress:   56.2%

ccsd(t): done      114 out of      201 progress:   56.7%

ccsd(t): done      115 out of      201 progress:   57.2%

ccsd(t): done      116 out of      201 progress:   57.7%

ccsd(t): done      117 out of      201 progress:   58.2%

ccsd(t): done      118 out of      201 progress:   58.7%

ccsd(t): done      119 out of      201 progress:   59.2%

ccsd(t): done      120 out of      201 progress:   59.7%

ccsd(t): done      121 out of      201 progress:   60.2%

ccsd(t): done      122 out of      201 progress:   60.7%

ccsd(t): done      123 out of      201 progress:   61.2%

ccsd(t): done      124 out of      201 progress:   61.7%

ccsd(t): done      125 out of      201 progress:   62.2%

ccsd(t): done      126 out of      201 progress:   62.7%

ccsd(t): done      127 out of      201 progress:   63.2%

ccsd(t): done      128 out of      201 progress:   63.7%

ccsd(t): done      129 out of      201 progress:   64.2%

ccsd(t): done      130 out of      201 progress:   64.7%

ccsd(t): done      131 out of      201 progress:   65.2%

ccsd(t): done      132 out of      201 progress:   65.7%

ccsd(t): done      133 out of      201 progress:   66.2%

ccsd(t): done      134 out of      201 progress:   66.7%

ccsd(t): done      135 out of      201 progress:   67.2%

ccsd(t): done      136 out of      201 progress:   67.7%

ccsd(t): done      137 out of      201 progress:   68.2%

ccsd(t): done      138 out of      201 progress:   68.7%

ccsd(t): done      139 out of      201 progress:   69.2%

ccsd(t): done      140 out of      201 progress:   69.7%

ccsd(t): done      141 out of      201 progress:   70.1%

ccsd(t): done      142 out of      201 progress:   70.6%

ccsd(t): done      143 out of      201 progress:   71.1%

ccsd(t): done      144 out of      201 progress:   71.6%

ccsd(t): done      145 out of      201 progress:   72.1%

ccsd(t): done      146 out of      201 progress:   72.6%

ccsd(t): done      147 out of      201 progress:   73.1%

ccsd(t): done      148 out of      201 progress:   73.6%

ccsd(t): done      149 out of      201 progress:   74.1%

ccsd(t): done      150 out of      201 progress:   74.6%

ccsd(t): done      151 out of      201 progress:   75.1%

ccsd(t): done      152 out of      201 progress:   75.6%

ccsd(t): done      153 out of      201 progress:   76.1%

ccsd(t): done      154 out of      201 progress:   76.6%

ccsd(t): done      155 out of      201 progress:   77.1%

ccsd(t): done      156 out of      201 progress:   77.6%

ccsd(t): done      157 out of      201 progress:   78.1%

ccsd(t): done      158 out of      201 progress:   78.6%

ccsd(t): done      159 out of      201 progress:   79.1%

ccsd(t): done      160 out of      201 progress:   79.6%

ccsd(t): done      161 out of      201 progress:   80.1%

ccsd(t): done      162 out of      201 progress:   80.6%

ccsd(t): done      163 out of      201 progress:   81.1%

ccsd(t): done      164 out of      201 progress:   81.6%

ccsd(t): done      165 out of      201 progress:   82.1%

ccsd(t): done      166 out of      201 progress:   82.6%

ccsd(t): done      167 out of      201 progress:   83.1%

ccsd(t): done      168 out of      201 progress:   83.6%

ccsd(t): done      169 out of      201 progress:   84.1%

ccsd(t): done      170 out of      201 progress:   84.6%

ccsd(t): done      171 out of      201 progress:   85.1%

ccsd(t): done      172 out of      201 progress:   85.6%

ccsd(t): done      173 out of      201 progress:   86.1%

ccsd(t): done      174 out of      201 progress:   86.6%

ccsd(t): done      175 out of      201 progress:   87.1%

ccsd(t): done      176 out of      201 progress:   87.6%

ccsd(t): done      177 out of      201 progress:   88.1%

ccsd(t): done      178 out of      201 progress:   88.6%

ccsd(t): done      179 out of      201 progress:   89.1%

ccsd(t): done      180 out of      201 progress:   89.6%

ccsd(t): done      181 out of      201 progress:   90.0%

ccsd(t): done      182 out of      201 progress:   90.5%

ccsd(t): done      183 out of      201 progress:   91.0%

ccsd(t): done      184 out of      201 progress:   91.5%

ccsd(t): done      185 out of      201 progress:   92.0%

ccsd(t): done      186 out of      201 progress:   92.5%

ccsd(t): done      187 out of      201 progress:   93.0%

ccsd(t): done      188 out of      201 progress:   93.5%

ccsd(t): done      189 out of      201 progress:   94.0%

ccsd(t): done      190 out of      201 progress:   94.5%

ccsd(t): done      191 out of      201 progress:   95.0%

ccsd(t): done      192 out of      201 progress:   95.5%

ccsd(t): done      193 out of      201 progress:   96.0%

ccsd(t): done      194 out of      201 progress:   96.5%

ccsd(t): done      195 out of      201 progress:   97.0%

ccsd(t): done      196 out of      201 progress:   97.5%

ccsd(t): done      197 out of      201 progress:   98.0%

ccsd(t): done      198 out of      201 progress:   98.5%

ccsd(t): done      199 out of      201 progress:   99.0%

ccsd(t): done      200 out of      201 progress:   99.5%

ccsd(t): done      201 out of      201 progress:  100.0%

...

Forum Vet
6:07:16 PM PST - Sat, Mar 3rd 2018
Here, the ccsd(t) level transition state search is not a trival thing. In fact, the ccsd(t) part only can use one OpenMp thread.
The aug-cc-pvtz basis set is too time-consuming for this calculation, and now I am trying aug-cc-pvdz, where the corresponding energy differences are large when compared with aug-cc-pvtz.
I think at least aug-cc-pvtz, probably even a larger basis set is necessary.

Gets Around
12:34:00 PM PST - Sun, Mar 4th 2018
"In fact, the ccsd(t) part only can use one OpenMp thread."

No, semidirect CCSD(T) can use threads. "set ccsd:use_ccsd_omp T ; set ccsd:use_trpdrv_omp T" will enable threads in both CCSD and (T), although you are likely to see more benefit in the latter.

Forum Vet
4:55:08 PM PST - Sun, Mar 4th 2018
Dear Dr. Hammond
  Thanks a lot for your advice and information,  which will increase my knowledge and
capability of the use of NWCHEM, but I will not continue this calculation because I do
not wish my computer will be worn for what I am not interested in.
  Very Best Regards!


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