Crash on running PSI4

Hi, trying to run psi 4 with mpirun -n 4 psi4 in.inp in.out with the following:

molecule mymol {
0 1
S 1.011600 -0.071300 0.092500
F 4.890800 -2.411400 2.922500
F 4.895000 -3.616700 1.114500
F 5.310300 -1.316600 -0.416100
F 5.306200 -0.113000 1.392400
F 7.356000 -2.509700 0.384800
F 7.350900 -1.309200 2.196200
F 2.849200 -1.195000 2.117200
F 2.847700 -2.411200 0.316000
F 6.946100 -3.612600 3.722100
F 6.948500 -4.813700 1.912200
F 3.294500 -0.115200 -1.239000
F 3.315000 1.105000 0.564600
F 9.412100 -3.705400 1.178600
F 9.409600 -2.504500 2.992800
F 9.021100 -4.826900 4.531100
F 9.023300 -6.029400 2.714700
F 10.789000 -4.887300 3.266900
O 0.728900 1.252200 -0.802800
O 0.466200 -1.194000 -0.638800
O 0.523000 0.282100 1.409800
C 5.364500 -2.457000 1.648000
C 4.834700 -1.272400 0.857700
C 6.884100 -2.469900 1.660400
C 3.318600 -1.250300 0.842100
C 7.418000 -3.653800 2.446500
C 2.831100 -0.064600 0.045100
C 8.929300 -3.660600 2.452800
C 9.432900 -4.852600 3.242300
H 0.334300 1.941400 -0.224500
}
set basis cc-pVDZ

optimize(“CCSD”)
frequencies(“CCSD”)

and with this it starts and runs for a while, then it stops without any notice:

-----------------------------------------------------------------------
      Psi4: An Open-Source Ab Initio Electronic Structure Package
                           Psi4 1.1 release

                     Git: Rev {HEAD} add49b9 


R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
J. Chem. Theory Comput. in press (2017).
(doi: 10.1021/acs.jctc.7b00174)

-----------------------------------------------------------------------


Psi4 started on: Tuesday, 25 July 2017 11:21AM

Process ID:  12203
PSIDATADIR: /home/sem/miniconda/share/psi4
Memory:     500.0 MiB
Threads:    1

==> Input File <==


molecule mymol {
0 1
S 1.011600 -0.071300 0.092500
F 4.890800 -2.411400 2.922500
F 4.895000 -3.616700 1.114500
F 5.310300 -1.316600 -0.416100
F 5.306200 -0.113000 1.392400
F 7.356000 -2.509700 0.384800
F 7.350900 -1.309200 2.196200
F 2.849200 -1.195000 2.117200
F 2.847700 -2.411200 0.316000
F 6.946100 -3.612600 3.722100
F 6.948500 -4.813700 1.912200
F 3.294500 -0.115200 -1.239000
F 3.315000 1.105000 0.564600
F 9.412100 -3.705400 1.178600
F 9.409600 -2.504500 2.992800
F 9.021100 -4.826900 4.531100
F 9.023300 -6.029400 2.714700
F 10.789000 -4.887300 3.266900
O 0.728900 1.252200 -0.802800
O 0.466200 -1.194000 -0.638800
O 0.523000 0.282100 1.409800
C 5.364500 -2.457000 1.648000
C 4.834700 -1.272400 0.857700
C 6.884100 -2.469900 1.660400
C 3.318600 -1.250300 0.842100
C 7.418000 -3.653800 2.446500
C 2.831100 -0.064600 0.045100
C 8.929300 -3.660600 2.452800
C 9.432900 -4.852600 3.242300
H 0.334300 1.941400 -0.224500
}
set basis cc-pVDZ

optimize(“CCSD”)
frequencies(“CCSD”)

gradient() will perform analytic gradient computation.

*** tstart() called on Fjordforsk
*** at Tue Jul 25 11:21:22 2017

=> Loading Basis Set <=

Name: CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1     entry S          line   580 file /home/sem/miniconda/share/psi4/basis/cc-pvdz.gbs 
atoms 2-18  entry F          line   220 file /home/sem/miniconda/share/psi4/basis/cc-pvdz.gbs 
atoms 19-21 entry O          line   190 file /home/sem/miniconda/share/psi4/basis/cc-pvdz.gbs 
atoms 22-29 entry C          line   130 file /home/sem/miniconda/share/psi4/basis/cc-pvdz.gbs 
atoms 30    entry H          line    20 file /home/sem/miniconda/share/psi4/basis/cc-pvdz.gbs 


     ---------------------------------------------------------
                               SCF
        by Justin Turney, Rob Parrish, and Andy Simmonett
                          RHF Reference
                    1 Threads,    500 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
       S         -4.426051429218     2.073301805879    -1.356225991759    31.972070999000
       F         -0.546851429218    -0.266798194121     1.473774008241    18.998403224000
       F         -0.542651429218    -1.472098194121    -0.334225991759    18.998403224000
       F         -0.127351429218     0.828001805879    -1.864825991759    18.998403224000
       F         -0.131451429218     2.031601805879    -0.056325991759    18.998403224000
       F          1.918348570782    -0.365098194121    -1.063925991759    18.998403224000
       F          1.913248570782     0.835401805879     0.747474008241    18.998403224000
       F         -2.588451429218     0.949601805879     0.668474008241    18.998403224000
       F         -2.589951429218    -0.266598194121    -1.132725991759    18.998403224000
       F          1.508448570782    -1.467998194121     2.273374008241    18.998403224000
       F          1.510848570782    -2.669098194121     0.463474008241    18.998403224000
       F         -2.143151429218     2.029401805879    -2.687725991759    18.998403224000
       F         -2.122651429218     3.249601805879    -0.884125991759    18.998403224000
       F          3.974448570782    -1.560798194121    -0.270125991759    18.998403224000
       F          3.971948570782    -0.359898194121     1.544074008241    18.998403224000
       F          3.583448570782    -2.682298194121     3.082374008241    18.998403224000
       F          3.585648570782    -3.884798194121     1.265974008241    18.998403224000
       F          5.351348570782    -2.742698194121     1.818174008241    18.998403224000
       O         -4.708751429218     3.396801805879    -2.251525991759    15.994914619560
       O         -4.971451429218     0.950601805879    -2.087525991759    15.994914619560
       O         -4.914651429218     2.426701805879    -0.038925991759    15.994914619560
       C         -0.073151429218    -0.312398194121     0.199274008241    12.000000000000
       C         -0.602951429218     0.872201805879    -0.591025991759    12.000000000000
       C          1.446448570782    -0.325298194121     0.211674008241    12.000000000000
       C         -2.119051429218     0.894301805879    -0.606625991759    12.000000000000
       C          1.980348570782    -1.509198194121     0.997774008241    12.000000000000
       C         -2.606551429218     2.080001805879    -1.403625991759    12.000000000000
       C          3.491648570782    -1.515998194121     1.004074008241    12.000000000000
       C          3.995248570782    -2.707998194121     1.793574008241    12.000000000000
       H         -5.103351429218     4.086001805879    -1.673225991759     1.007825032070

Running in c1 symmetry.

Rotational constants: A = 0.01728 B = 0.00240 C = 0.00235 [cm^-1]
Rotational constants: A = 518.13368 B = 71.87205 C = 70.33924 [MHz]
Nuclear repulsion = 3981.716430023149769

Charge = 0
Multiplicity = 1
Electrons = 242
Nalpha = 121
Nbeta = 121

==> Algorithm <==

SCF Algorithm Type is PK.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00

==> Primary Basis <==

Basis Set: CC-PVDZ
Blend: CC-PVDZ
Number of shells: 179
Number of basis function: 415
Number of Cartesian functions: 444
Spherical Harmonics?: true
Max angular momentum: 2

==> Pre-Iterations <==


Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc

 A        415     415       0       0       0       0

Total     415     415     121     121     121       0

==> Integral Setup <==

Using Yoshimine PK algorithm.
Sizing the integral batches needed.
Building batch lookup table.
Calculation information:
Number of atoms: 30
Number of AO shells: 179
Number of primitives: 671
Number of atomic orbitals: 444
Number of basis functions: 415

  Integral cutoff                 1.00e-12
  Number of threads:                 1

Batch   1 pq = [       0,    9405] index = [             0,44231715] size =     44231715
Batch   2 pq = [    9405,   13301] index = [      44231715,88464951] size =     44233236
Batch   3 pq = [   13301,   16290] index = [      88464951,132690195] size =     44225244
Batch   4 pq = [   16290,   18810] index = [     132690195,176917455] size =     44227260
Batch   5 pq = [   18810,   21030] index = [     176917455,221140965] size =     44223510
Batch   6 pq = [   21030,   23037] index = [     221140965,265363203] size =     44222238
Batch   7 pq = [   23037,   24883] index = [     265363203,309594286] size =     44231083
Batch   8 pq = [   24883,   26601] index = [     309594286,353819901] size =     44225615
Batch   9 pq = [   26601,   28214] index = [     353819901,398029005] size =     44209104
Batch  10 pq = [   28214,   29740] index = [     398029005,442248670] size =     44219665
Batch  11 pq = [   29740,   31191] index = [     442248670,486454836] size =     44206166
Batch  12 pq = [   31191,   32578] index = [     486454836,530679331] size =     44224495
Batch  13 pq = [   32578,   33908] index = [     530679331,574893186] size =     44213855
Batch  14 pq = [   33908,   35188] index = [     574893186,619115266] size =     44222080
Batch  15 pq = [   35188,   36423] index = [     619115266,663335676] size =     44220410
Batch  16 pq = [   36423,   37617] index = [     663335676,707538153] size =     44202477
Batch  17 pq = [   37617,   38775] index = [     707538153,751769700] size =     44231547
Batch  18 pq = [   38775,   39899] index = [     751769700,795985050] size =     44215350
Batch  19 pq = [   39899,   40992] index = [     795985050,840192528] size =     44207478
Batch  20 pq = [   40992,   42057] index = [     840192528,884416653] size =     44224125
Batch  21 pq = [   42057,   43095] index = [     884416653,928611060] size =     44194407
Batch  22 pq = [   43095,   44109] index = [     928611060,972823995] size =     44212935
Batch  23 pq = [   44109,   45100] index = [     972823995,1017027550] size =     44203555
Batch  24 pq = [   45100,   46070] index = [    1017027550,1061245485] size =     44217935
Batch  25 pq = [   46070,   47020] index = [    1061245485,1105463710] size =     44218225
Batch  26 pq = [   47020,   47951] index = [    1105463710,1149673176] size =     44209466
Batch  27 pq = [   47951,   48864] index = [    1149673176,1193869680] size =     44196504
Batch  28 pq = [   48864,   49761] index = [    1193869680,1238103441] size =     44233761
Batch  29 pq = [   49761,   50642] index = [    1238103441,1282331403] size =     44227962
Batch  30 pq = [   50642,   51508] index = [    1282331403,1326562786] size =     44231383
Batch  31 pq = [   51508,   52359] index = [    1326562786,1370758620] size =     44195834
Batch  32 pq = [   52359,   53197] index = [    1370758620,1414987003] size =     44228383
Batch  33 pq = [   53197,   54022] index = [    1414987003,1459215253] size =     44228250
Batch  34 pq = [   54022,   54834] index = [    1459215253,1503411195] size =     44195942
Batch  35 pq = [   54834,   55634] index = [    1503411195,1547598795] size =     44187600
Batch  36 pq = [   55634,   56423] index = [    1547598795,1591805676] size =     44206881
Batch  37 pq = [   56423,   57201] index = [    1591805676,1636005801] size =     44200125
Batch  38 pq = [   57201,   57969] index = [    1636005801,1680231465] size =     44225664
Batch  39 pq = [   57969,   58727] index = [    1680231465,1724459628] size =     44228163
Batch  40 pq = [   58727,   59475] index = [    1724459628,1768667550] size =     44207922
Batch  41 pq = [   59475,   60214] index = [    1768667550,1812893005] size =     44225455
Batch  42 pq = [   60214,   60944] index = [    1812893005,1857116040] size =     44223035
Batch  43 pq = [   60944,   61665] index = [    1857116040,1901316945] size =     44200905
Batch  44 pq = [   61665,   62378] index = [    1901316945,1945538631] size =     44221686
Batch  45 pq = [   62378,   63083] index = [    1945538631,1989763986] size =     44225355
Batch  46 pq = [   63083,   63780] index = [    1989763986,2033976090] size =     44212104
Batch  47 pq = [   63780,   64469] index = [    2033976090,2078158215] size =     44182125
Batch  48 pq = [   64469,   65151] index = [    2078158215,2122358976] size =     44200761
Batch  49 pq = [   65151,   65826] index = [    2122358976,2166564051] size =     44205075
Batch  50 pq = [   65826,   66494] index = [    2166564051,2210759265] size =     44195214
Batch  51 pq = [   66494,   67155] index = [    2210759265,2254930590] size =     44171325
Batch  52 pq = [   67155,   67810] index = [    2254930590,2299131955] size =     44201365
Batch  53 pq = [   67810,   68459] index = [    2299131955,2343351570] size =     44219615
Batch  54 pq = [   68459,   69102] index = [    2343351570,2387577753] size =     44226183
Batch  55 pq = [   69102,   69739] index = [    2387577753,2431798930] size =     44221177
Batch  56 pq = [   69739,   70370] index = [    2431798930,2476003635] size =     44204705
Batch  57 pq = [   70370,   70995] index = [    2476003635,2520180510] size =     44176875
Batch  58 pq = [   70995,   71615] index = [    2520180510,2564389920] size =     44209410
Batch  59 pq = [   71615,   72230] index = [    2564389920,2608622565] size =     44232645
Batch  60 pq = [   72230,   72839] index = [    2608622565,2652796380] size =     44173815
Batch  61 pq = [   72839,   73443] index = [    2652796380,2696973846] size =     44177466
Batch  62 pq = [   73443,   74042] index = [    2696973846,2741145903] size =     44172057
Batch  63 pq = [   74042,   74637] index = [    2741145903,2785378203] size =     44232300
Batch  64 pq = [   74637,   75227] index = [    2785378203,2829588378] size =     44210175
Batch  65 pq = [   75227,   75812] index = [    2829588378,2873767578] size =     44179200
Batch  66 pq = [   75812,   76393] index = [    2873767578,2917983421] size =     44215843
Batch  67 pq = [   76393,   76969] index = [    2917983421,2962151965] size =     44168544
Batch  68 pq = [   76969,   77541] index = [    2962151965,3006342111] size =     44190146
Batch  69 pq = [   77541,   78109] index = [    3006342111,3050546995] size =     44204884
Batch  70 pq = [   78109,   78673] index = [    3050546995,3094759801] size =     44212806
Batch  71 pq = [   78673,   79233] index = [    3094759801,3138973761] size =     44213960
Batch  72 pq = [   79233,   79789] index = [    3138973761,3183182155] size =     44208394
Batch  73 pq = [   79789,   80341] index = [    3183182155,3227378311] size =     44196156
Batch  74 pq = [   80341,   80889] index = [    3227378311,3271555605] size =     44177294
Batch  75 pq = [   80889,   81434] index = [    3271555605,3315788895] size =     44233290
Batch  76 pq = [   81434,   81975] index = [    3315788895,3359991300] size =     44202405
Batch  77 pq = [   81975,   82512] index = [    3359991300,3404156328] size =     44165028
Batch  78 pq = [   82512,   83046] index = [    3404156328,3448360581] size =     44204253
Batch  79 pq = [   83046,   83576] index = [    3448360581,3492515676] size =     44155095
Batch  80 pq = [   83576,   84103] index = [    3492515676,3536699356] size =     44183680
Batch  81 pq = [   84103,   84627] index = [    3536699356,3580906878] size =     44207522
Batch  82 pq = [   84627,   85148] index = [    3580906878,3625133526] size =     44226648
Batch  83 pq = [   85148,   85665] index = [    3625133526,3669288945] size =     44155419
Batch  84 pq = [   85665,   86179] index = [    3669288945,3713453110] size =     44164165
Batch  85 pq = [   86179,   86320] index = [    3713453110,3725614360] size =     12161250

Does anyone know what the cause could be?

Thanks

It seems like you didn’t specify memory in the input file which then gets set as 500 mb by default which is not enough for such kind of calculations. So you need to set more memory in the input.