Execution Time11.10s

Test: UNRES_CHECKGRAD1_dfa (Failed)
Build: homology Linux-pgi-MPI E0LL2Y (dell15) on 2018-03-21 04:30:27
Repository revision: 7ac1c2122427f6ab38e52d162dab17207f714e8e

Exit Value1

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Test output
CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
The library attempted to open the following supporting CUDA libraries, 
but each of them failed.  CUDA-aware support is disabled.
libcuda.so.1: cannot open shared object file: No such file or directory
/usr/lib64/libcuda.so.1: cannot open shared object file: No such file or directory
If you are not interested in CUDA-aware support, then run with 
--mca mpi_cuda_support 0 to suppress this message.  If you are interested
in CUDA-aware support, then try setting LD_LIBRARY_PATH to the location
of libcuda.so.1 to get passed this issue.
--------------------------------------------------------------------------
 nodes            1  rank            0
 Processor            0  out of            1  rank in CG_COMM            0 
  size of CG_COMM            1  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
Inside initialize thetname_pdb 
 /tmp/cdash/homology/source/PARAM/thetaml.5parm                                                                                                                                                                                                                  
           51  opened
 MPI: node=             0  iseed=                  -3059742
 indpdb=           42  pdbref=  T
 Call Read_Bridge.
 ns=            0
 ishiftca=            1 ilastca=           76
 init_dfa_vars finished!
 read_dfa_info finished!
 Processor            0            0            0  ivec_start            1 
  ivec_end           76
 Processor            0            0            0  ivec_start            1 
  ivec_end           76
 icheckgrad=            1
CG processor   0 is finishing work.
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_overflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Largest abs(1-numerical/analytical)=  145253
Sorted:
   1 -4.68127E+04
   2 -1.29938E+03
   3 -1.13977E+03
   4 -7.96315E+02
   5 -6.76960E+02
   6 -4.65520E+02
   7 -2.69861E+02
   8 -1.65411E+02
   9 -1.54257E+02
  10 -1.37753E+02
  11 -1.28281E+02
  12 -1.16225E+02
  13  8.97512E-01
  14  9.93680E-01
  15  9.95607E-01
  16  9.96297E-01
  17  9.97106E-01
  18  9.97125E-01
  19  9.98176E-01
  20  9.98585E-01
  21  9.98722E-01
  22  9.98955E-01
  23  9.99155E-01
  24  9.99199E-01
  25  9.99275E-01
  26  9.99282E-01
  27  9.99457E-01
  28  9.99532E-01
  29  9.99615E-01
  30  9.99629E-01
  31  9.99664E-01
  32  9.99784E-01
  33  9.99807E-01
  34  9.99843E-01
  35  9.99872E-01
  36  9.99885E-01
  37  9.99896E-01
  38  9.99914E-01
  39  9.99914E-01
  40  9.99933E-01
  41  9.99953E-01
  42  9.99953E-01
  43  9.99968E-01
  44  9.99974E-01
  45  9.99976E-01
  46  9.99977E-01
  47  9.99977E-01
  48  9.99984E-01
  49  9.99985E-01
  50  9.99988E-01
  51  9.99989E-01
  52  9.99990E-01
  53  9.99991E-01
  54  9.99991E-01
  55  9.99997E-01
  56  9.99997E-01
  57  9.99997E-01
  58  9.99997E-01
  59  9.99998E-01
  60  9.99999E-01
  61  9.99999E-01
  62  9.99999E-01
  63  9.99999E-01
  64  9.99999E-01
  65  9.99999E-01
  66  9.99999E-01
  67  9.99999E-01
  68  9.99999E-01
  69  1.00000E+00
  70  1.00000E+00
  71  1.00000E+00
  72  1.00000E+00
  73  1.00000E+00
  74  1.00000E+00
  75  1.00000E+00
  76  1.00000E+00
  77  1.00000E+00
  78  1.00000E+00
  79  1.00000E+00
  80  1.00000E+00
  81  1.00000E+00
  82  1.00000E+00
  83  1.00000E+00
  84  1.00000E+00
  85  1.00000E+00
  86  1.00000E+00
  87  1.00000E+00
  88  1.00000E+00
  89  1.00000E+00
  90  1.00000E+00
  91  1.00000E+00
  92  1.00000E+00
  93  1.00000E+00
  94  1.00000E+00
  95  1.00000E+00
  96  1.00000E+00
  97  1.00000E+00
  98  1.00000E+00
  99  1.00000E+00
 100  1.00000E+00
 101  1.00000E+00
 102  1.00000E+00
 103  1.00000E+00
 104  1.00000E+00
 105  1.00000E+00
 106  1.00000E+00
 107  1.00000E+00
 108  1.00000E+00
 109  1.00000E+00
 110  1.00000E+00
 111  1.00000E+00
 112  1.00000E+00
 113  1.00000E+00
 114  1.00000E+00
 115  1.00000E+00
 116  1.00000E+00
 117  1.00000E+00
 118  1.00000E+00
 119  1.00000E+00
 120  1.00000E+00
 121  1.00000E+00
 122  1.00000E+00
 123  1.00000E+00
 124  1.00000E+00
 125  1.00000E+00
 126  1.00000E+00
 127  1.00000E+00
 128  1.00000E+00
 129  1.00000E+00
 130  1.00000E+00
 131  1.00000E+00
 132  1.00000E+00
 133  1.00000E+00
 134  1.00000E+00
 135  1.00000E+00
 136  1.00000E+00
 137  1.00000E+00
 138  1.00000E+00
 139  1.00000E+00
 140  1.00000E+00
 141  1.00000E+00
 142  1.00000E+00
 143  1.00000E+00
 144  1.00000E+00
 145  1.00000E+00
 146  1.00000E+00
 147  1.00000E+00
 148  1.00000E+00
 149  1.00000E+00
 150  1.00000E+00
 151  1.00000E+00
 152  1.00000E+00
 153  1.00000E+00
 154  1.00000E+00
 155  1.00000E+00
 156  1.00000E+00
 157  1.00000E+00
 158  1.00000E+00
 159  1.00000E+00
 160  1.00000E+00
 161  1.00000E+00
 162  1.00000E+00
 163  1.00000E+00
 164  1.00000E+00
 165  1.00000E+00
 166  1.00000E+00
 167  1.00000E+00
 168  1.00000E+00
 169  1.00000E+00
 170  1.00000E+00
 171  1.00000E+00
 172  1.00000E+00
 173  1.00000E+00
 174  1.00000E+00
 175  1.00000E+00
 176  1.00000E+00
 177  1.00000E+00
 178  1.00000E+00
 179  1.00000E+00
 180  1.00000E+00
 181  1.00000E+00
 182  1.00000E+00
 183  1.00000E+00
 184  1.00000E+00
 185  1.00000E+00
 186  1.00000E+00
 187  1.00000E+00
 188  1.00000E+00
 189  1.00000E+00
 190  1.00000E+00
 191  1.00000E+00
 192  1.00000E+00
 193  1.00000E+00
 194  1.00000E+00
 195  1.00000E+00
 196  1.00000E+00
 197  1.00000E+00
 198  1.00000E+00
 199  1.00000E+00
 200  1.00000E+00
 201  1.00000E+00
 202  1.00000E+00
 203  1.00000E+00
 204  1.00000E+00
 205  1.00000E+00
 206  1.00000E+00
 207  1.00000E+00
 208  1.00000E+00
 209  1.00000E+00
 210  1.00000E+00
 211  1.00000E+00
 212  1.00000E+00
 213  1.00000E+00
 214  1.00000E+00
 215  1.00000E+00
 216  1.00000E+00
 217  1.00000E+00
 218  1.00000E+00
 219  1.00000E+00
 220  1.00000E+00
 221  1.00000E+00
 222  1.00000E+00
 223  1.00000E+00
 224  1.00000E+00
 225  1.00000E+00
 226  1.00000E+00
 227  1.00000E+00
 228  1.00000E+00
 229  1.00000E+00
 230  1.00000E+00
 231  1.00000E+00
 232  1.00000E+00
 233  1.00000E+00
 234  1.00000E+00
 235  1.00000E+00
 236  1.00000E+00
 237  1.00000E+00
 238  1.00000E+00
 239  1.00000E+00
 240  1.00000E+00
 241  1.00000E+00
 242  1.00000E+00
 243  1.00000E+00
 244  1.00000E+00
 245  1.00000E+00
 246  1.00000E+00
 247  1.00000E+00
 248  1.00000E+00
 249  1.00000E+00
 250  1.00000E+00
 251  1.00000E+00
 252  1.00000E+00
 253  1.00000E+00
 254  1.00000E+00
 255  1.00000E+00
 256  1.00000E+00
 257  1.00000E+00
 258  1.00000E+00
 259  1.00000E+00
 260  1.00000E+00
 261  1.00000E+00
 262  1.00000E+00
 263  1.00000E+00
 264  1.00000E+00
 265  1.00000E+00
 266  1.00000E+00
 267  1.00000E+00
 268  1.00000E+00
 269  1.00000E+00
 270  1.00000E+00
 271  1.00000E+00
 272  1.00000E+00
 273  1.00000E+00
 274  1.00000E+00
 275  1.00000E+00
 276  1.00000E+00
 277  1.00000E+00
 278  1.00000E+00
 279  1.00000E+00
 280  1.00000E+00
 281  1.00000E+00
 282  1.00000E+00
 283  1.00000E+00
 284  1.00000E+00
 285  1.00000E+00
 286  1.00000E+00
 287  1.00000E+00
 288  1.00000E+00
 289  1.00000E+00
 290  1.00000E+00
 291  1.00000E+00
 292  1.00000E+00
 293  1.00000E+00
 294  1.00000E+00
 295  1.00000E+00
 296  1.00000E+00
 297  1.00000E+00
 298  1.00000E+00
 299  1.00000E+00
 300  1.00000E+00
 301  1.00000E+00
 302  1.00000E+00
 303  1.00000E+00
 304  1.00000E+00
 305  1.00000E+00
 306  1.00000E+00
 307  1.00000E+00
 308  1.00000E+00
 309  1.00000E+00
 310  1.00000E+00
 311  1.00000E+00
 312  1.00000E+00
 313  1.00000E+00
 314  1.00000E+00
 315  1.00000E+00
 316  1.00000E+00
 317  1.00000E+00
 318  1.00000E+00
 319  1.00000E+00
 320  1.00000E+00
 321  1.00000E+00
 322  1.00000E+00
 323  1.00000E+00
 324  1.00000E+00
 325  1.00000E+00
 326  1.00000E+00
 327  1.00000E+00
 328  1.00000E+00
 329  1.00000E+00
 330  1.00000E+00
 331  1.00000E+00
 332  1.00000E+00
 333  1.00000E+00
 334  1.00000E+00
 335  1.00000E+00
 336  1.00000E+00
 337  1.00000E+00
 338  1.00000E+00
 339  1.00000E+00
 340  1.00000E+00
 341  1.00000E+00
 342  1.00000E+00
 343  1.00000E+00
 344  1.00000E+00
 345  1.00000E+00
 346  1.00000E+00
 347  1.00000E+00
 348  1.00001E+00
 349  1.00001E+00
 350  1.00001E+00
 351  1.00001E+00
 352  1.00001E+00
 353  1.00002E+00
 354  1.00003E+00
 355  1.00003E+00
 356  1.00006E+00
 357  1.00006E+00
 358  1.00008E+00
 359  1.00011E+00
 360  1.00011E+00
 361  1.00011E+00
 362  1.00013E+00
 363  1.00014E+00
 364  1.00014E+00
 365  1.00016E+00
 366  1.00017E+00
 367  1.00019E+00
 368  1.00019E+00
 369  1.00028E+00
 370  1.00029E+00
 371  1.00031E+00
 372  1.00032E+00
 373  1.00036E+00
 374  1.00039E+00
 375  1.00045E+00
 376  1.00053E+00
 377  1.00054E+00
 378  1.00056E+00
 379  1.00062E+00
 380  1.00067E+00
 381  1.00080E+00
 382  1.00110E+00
 383  1.00122E+00
 384  1.00187E+00
 385  1.00189E+00
 386  1.00277E+00
 387  1.00387E+00
 388  1.00451E+00
 389  1.00524E+00
 390  1.26335E+01
 391  1.28402E+01
 392  1.28664E+01
 393  1.29005E+01
 394  1.29063E+01
 395  1.29256E+01
 396  1.29570E+01
 397  1.29628E+01
 398  1.29876E+01
 399  1.30307E+01
 400  1.30394E+01
 401  1.30892E+01
 402  1.31002E+01
 403  1.31311E+01
 404  1.31611E+01
 405  1.31826E+01
 406  1.31892E+01
 407  1.31981E+01
 408  1.32641E+01
 409  1.33077E+01
 410  1.33503E+01
 411  1.35225E+01
 412  1.38151E+01
 413  1.42207E+01
 414  1.52671E+01
 415  4.08438E+01
 416  4.74252E+01
 417  4.79984E+01
 418  4.82174E+01
 419  4.93627E+01
 420  5.17287E+01
 421  5.41771E+01
 422  5.47030E+01
 423  5.50844E+01
 424  5.76205E+01
 425  5.80011E+01
 426  5.82340E+01
 427  5.87779E+01
 428  6.01672E+01
 429  6.01866E+01
 430  6.04944E+01
 431  6.61829E+01
 432  9.06397E+01
 433  1.04671E+02
 434  1.09332E+02
 435  1.30405E+02
 436  1.34443E+02
 437  1.38967E+02
 438  1.40038E+02
 439  1.44374E+02
 440  1.45401E+02
 441  1.49152E+02
 442  1.56684E+02
 443  1.63272E+02
 444  1.73711E+02
 445  1.80881E+02
 446  1.84219E+02
 447  1.92411E+02
 448  2.52178E+02
 449  2.64639E+02
 450  2.75990E+02
 451  1.30886E+03
 452  4.07482E+03
 453  1.45254E+05
ERROR largest abs(1-numerical/analytical) 145253.0000000000
 greater than 0.0003
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

  Process name: [[52524,1],0]
  Exit code:    1
--------------------------------------------------------------------------