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