Dear all
I run a opt/freq job with core potential basis set and there is an strange error! I would be appreciate if anybody help me with this problem.
##########input#############
start CG102
title "CG102 optimization with Def2-TZVPPD"
geometry
...
...
...
...
end
basis
* library LANL2DZdp_ECP
end
dft
mult 1
iterations 200
convergence energy 1e-5
XC xctpssh
end
task DFT optimize
task DFT freq
outputcolor
tail -300 *.nwo
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 33.0 434
H 0.35 45 31.0 434
Grid pruning is: on
Number of quadrature shells: 1638
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 200 iters 200 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 12
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 112 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.24064E-14
Largest S eigenvalue : 8.93171E-06
!! The overlap matrix has 112 vectors deemed linearly dependent with
eigenvalues:
7.20D-14 1.85D-13 2.75D-13 4.17D-13 7.65D-13 1.83D-12 3.79D-12 5.00D-12
9.75D-12 1.24D-11 1.49D-11 1.62D-11 2.27D-11 2.56D-11 2.75D-11 3.24D-11
7.23D-11 2.30D-10 3.73D-10 3.83D-10 3.93D-10 8.63D-10 9.98D-10 1.36D-09
1.45D-09 1.73D-09 1.86D-09 2.33D-09 2.89D-09 4.92D-09 5.07D-09 5.56D-09
9.14D-09 9.89D-09 1.07D-08 1.12D-08 1.48D-08 1.48D-08 1.50D-08 1.73D-08
2.02D-08 2.36D-08 2.63D-08 2.96D-08 3.18D-08 3.32D-08 3.71D-08 4.10D-08
4.32D-08 5.07D-08 5.11D-08 5.66D-08 6.71D-08 6.99D-08 8.31D-08 1.21D-07
1.56D-07 1.62D-07 1.69D-07 1.87D-07 2.14D-07 2.17D-07 2.42D-07 2.42D-07
2.52D-07 3.21D-07 3.33D-07 3.40D-07 3.97D-07 4.28D-07 4.66D-07 5.07D-07
6.72D-07 6.94D-07 7.11D-07 8.96D-07 9.79D-07 1.01D-06 1.12D-06 1.44D-06
1.52D-06 1.57D-06 1.68D-06 1.78D-06 1.82D-06 1.92D-06 1.99D-06 2.23D-06
2.31D-06 2.36D-06 2.93D-06 3.18D-06 3.61D-06 3.65D-06 3.76D-06 4.00D-06
4.03D-06 4.21D-06 4.40D-06 4.48D-06 4.71D-06 4.94D-06 5.06D-06 5.26D-06
5.34D-06 5.79D-06 5.98D-06 6.15D-06 6.22D-06 7.34D-06 7.45D-06 8.93D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -3856.16145868
Non-variational initial energy
------------------------------
Total energy = -3941.003020
1-e energy = -38725.831722
2-e energy = 17970.955386
HOMO = -0.155650
LUMO = -0.155336
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Warning - the HOMO and LUMO are degenerate and you are using symmetry.
This can lead to non-variational energies and poor convergence.
Modify the initial guess, or use an open-shell wavefunction, or turn
off symmetry.
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 ag 2 au 3 b1g 4 b1u 5 b2g
6 b2u 7 b3g 8 b3u
Orbital symmetries:
1 ag 2 b2u 3 ag 4 b3u 5 b1g
6 b2u 7 b3u 8 ag 9 b1g 10 ag
11 b2u 12 ag 13 b3u 14 b2u 15 b2u
16 b3u 17 b1g 18 b1g 19 ag 20 ag
21 b3u 22 b3u 23 b1g 24 b2u 25 b2u
26 ag 27 b3u 28 b1g 29 ag 30 b2u
31 ag 32 b1g 33 b3u 34 ag 35 b3u
36 b2u 37 b1g 38 b2u 39 b3u 40 ag
41 b1g 42 b3u 43 b2u 44 b1g 45 ag
46 b3u 47 b2u 48 ag 49 b1g 50 b2u
51 b3u 52 b1g 53 ag 54 ag 55 b3u
56 b2u 57 ag 58 b2u 59 b3u 60 b1g
61 ag 62 b1g 63 b3u 64 b1g 65 b3u
66 b2u 67 b3u 68 ag 69 b1g 70 b2u
71 ag 72 b3u 73 b1g 74 b3u 75 b2u
76 ag 77 b1g 78 b3u 79 b2u 80 ag
81 b1g 82 b2u 83 b3u 84 ag 85 b1g
86 b2u 87 b3u 88 ag 89 b1g 90 b2u
91 b3u 92 ag 93 b3u 94 ag 95 b1g
96 b2u 97 b1g 98 b3u 99 ag 100 b2u
101 b1g 102 b3u 103 ag 104 b2u 105 b3u
106 ag 107 b1g 108 b2u 109 b3u 110 ag
111 b1g 112 b2u 113 ag 114 ag 115 b3u
116 b2u 117 b2u 118 b3u 119 b1g 120 b1g
121 ag 122 b3u 123 ag 124 b1g 125 b2u
126 b3u 127 ag 128 b2u 129 b3u 130 b2u
131 ag 132 ag 133 b1g 134 b1g 135 b2u
136 ag 137 b2u 138 b3u 139 ag 140 b3u
141 b1g 142 b3u 143 b3u 144 ag 145 b2u
146 b1g 147 b2u 148 b1g 149 ag 150 b3u
151 b1g 152 b1g 153 b2u 154 ag 155 b3u
156 b3u 157 b2u 158 ag 159 b2u 160 b2u
161 b3u 162 ag 163 b1g 164 ag 165 b2u
166 ag 167 ag 168 b1g 169 b1g 170 b3u
171 b2u 172 b3u 173 b2u 174 b3u 175 b1g
176 b3u 177 b3u 178 b1g 179 ag 180 b1g
181 ag 182 b1g 183 b2u 184 b2u 185 ag
186 ag 187 b2u 188 ag 189 b3u 190 ag
191 b3u 192 b2u 193 b2u 194 b3u 195 b1g
196 b2u 197 b1g 198 ag 199 b1g 200 b3u
201 b1g 202 ag 203 b3u 204 b1u 205 ag
206 b2u 207 b3g 208 b1g 209 b1g 210 b3u
211 ag 212 b3u 213 b2g 214 b2u 215 b1u
216 b2u 217 b3u 218 ag 219 au 220 b2u
221 ag 222 b2u 223 b3u 224 b3g 225 b2g
226 b1g 227 b1u 228 b2u 229 b1g 230 ag
231 b2u 232 b1g 233 au 234 b3g 235 ag
236 b3u 237 b1u 238 b1g 239 ag 240 b3u
241 b1g 242 ag 243 b3u 244 b1u 245 b3u
246 ag 247 b2u 248 b1g 249 b2u 250 b2g
251 b3u 252 b2u 253 b2u 254 b3g 255 b3g
256 b1g 257 ag 258 b2g 259 b1g 260 ag
261 b2u 262 au 263 b1g 264 b3u 265 ag
266 b2u 267 ag 268 au 269 b1u 270 b2u
271 b2g 272 ag 273 b3u 274 b1u 275 b3u
276 b2u 277 b1g 278 au 279 b1g 280 b3g
281 b2g 282 b2u 283 b1g 284 b1u 285 b3u
286 b3u 287 ag 288 b3g 289 b1g 290 b2g
291 b3g 292 ag 293 b1u 294 b1u 295 b2u
296 au 297 b3u 298 b2u 299 au 300 b3g
301 ag 302 b2g 303 b1g 304 b3g 305 b1u
306 au 307 b2g 308 b1u 309 b2g 310 b1u
311 b2g 312 au 313 b3g 314 b3g 315 au
316 b1u 317 b2g 318 au 319 b2g 320 au
321 b3g 322 b1u 323 b3g 324 b1u 325 b2g
326 b3g 327 au 328 b3g 329 au 330 b2g
Time after variat. SCF: 8340.4
Time prior to 1st pass: 8340.4
Integral file = /state/partition1/1953.chemcluster.sbu.ir/CG102.aoints.00
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 0 Max. records in file = 2644
No. of bits per label = 16 No. of bits per value = 64
eaf_write: rc ne bytes -1999 bytes 524288
eaf_write: rc ne bytes -1999 bytes 524288
eaf_write: rc ne bytes -1999 bytes 524288
IO offset 1374683136.0000000
IO error message >Write Failed
IO offset 1377304576.0000000
IO error message >Write Failed
IO offset 1368391680.0000000
IO error message >Write Failed
eaf_write: rc ne bytes -1999 bytes 524288
IO offset 1336410112.0000000
IO error message >Write Failed
eaf_write: rc ne bytes -1999 bytes 524288
IO offset 1383596032.0000000
IO error message >Write Failed
eaf_write: rc ne bytes -1999 bytes 524288
IO offset 1362624512.0000000
IO error message >Write Failed
int2e_packed_buf_write: write failed 0
------------------------------------------------------------------------
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current input line :
0:
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This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
int2e_packed_buf_write: write failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
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This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
int2e_packed_buf_write: write failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
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------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
int2e_packed_buf_write: write failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
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------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
int2e_packed_buf_write: write failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
int2e_packed_buf_write: write failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
eaf_write: rc ne bytes -1999 bytes 524288
IO offset 1302331392.0000000
IO error message >Write Failed
int2e_packed_buf_write: write failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
eaf_write: rc ne bytes -1999 bytes 524288
IO offset 1291321344.0000000
IO error message >Write Failed
int2e_packed_buf_write: write failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
MPI_ABORT was invoked on rank 8 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
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