ccsd(t) problem


Clicked A Few Times
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
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
Try MPI-PR instead of OPENIB for ARMCI_NETWORK. ARMCI InfiniBand support is rather fragile for large-memory coupled-cluster jobs.

Forum Vet
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
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
"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
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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