Dear Edo,
I performed other test with multi-node: using smaller basis set like "STO-3G" the simulation works well. So I have the problem of convergence with basis like "3-21G" and "6-21G". The last lines of failed file with "3-21G" basis set is:
Sum of atomic energies: -5147.33841763
Non-variational initial energy
------------------------------
Total energy = -5213.610487
1-e energy = -37986.512024
2-e energy = 17244.176932
HOMO = -0.216512
LUMO = -0.000530
Time after variat. SCF: 3.3
Time prior to 1st pass: 3.3
Grid_pts file = /home/scurcio/qm/scratch/pchg_trimpolys4.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 22 Max. recs in file = 724515
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 52.08 52079270
Stack Space remaining (MW): 209.68 209681940
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5194.3809745080 -2.07D+04 1.02D-02 1.51D+01 8.3
Grid integrated density: 697.963805085016
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -5192.8016658207 1.58D+00 7.82D-03 3.67D+01 11.8
d= 0,ls=0.0,diis 3 -5195.9768260911 -3.18D+00 1.98D-03 2.56D+00 15.3
d= 0,ls=0.0,diis 4 -5196.0705479676 -9.37D-02 6.58D-04 4.55D+01 18.9
Grid integrated density: 697.902453748110
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -5196.2091211250 -1.39D-01 1.58D-03 1.93D+00 22.5
Grid integrated density: 698.094115279202
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.0,diis 6 -5196.1975884712 1.15D-02 4.86D-04 2.82D+00 26.2
Grid integrated density: 698.060055915806
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 7 -5196.9455619171 -7.48D-01 9.56D-01 2.70D+00 30.4
Grid integrated density: 697.737378976708
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -5180.3732815537 1.66D+01 4.01D-03 3.98D+02 34.7
Grid integrated density: 698.096253293439
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 9 -5189.4513426715 -9.08D+00 2.62D-02 1.53D+01 39.1
Grid integrated density: 698.094930278056
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -5189.7054014152 -2.54D-01 1.41D-02 1.26D+01 43.5
Grid integrated density: 698.096654143284
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 11 -5189.8576865089 -1.52D-01 5.78D-03 1.40D+01 47.9
Grid integrated density: 698.096819014496
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 12 -5188.3697665185 1.49D+00 3.45D-03 1.30D+02 52.3
Grid integrated density: 698.098839382276
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 13 -5189.9670975920 -1.60D+00 5.56D-03 1.15D+01 56.7
Grid integrated density: 698.102538419683
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 14 -5190.0183604948 -5.13D-02 4.91D-03 2.09D+01 61.0
Grid integrated density: 699.006423124986
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 15 -5190.3228924905 -3.05D-01 3.40D-03 2.13D+01 65.4
Grid integrated density: 699.190366772422
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 16 -5190.2584031011 6.45D-02 3.82D-03 2.49D+01 69.8
Grid integrated density: 699.542734582161
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 17 -5190.4542668037 -1.96D-01 9.02D-01 3.38D+01 74.2
Grid integrated density: 699.616187835381
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 18 -5190.6666816133 -2.12D-01 4.91D-02 5.27D+01 78.4
Grid integrated density: 699.616160370945
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 19 -5190.5791592747 8.75D-02 2.52D-01 3.38D+01 82.6
Grid integrated density: 699.913115064677
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 20 -5189.9222516731 6.57D-01 2.48D-01 3.03D+01 87.0
Grid integrated density: 699.723383300222
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 21 -5195.5813104960 -5.66D+00 1.03D-03 2.53D+02 91.2
Grid integrated density: 699.719847055826
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 22 -5195.6850463616 -1.04D-01 1.19D-03 2.35D+01 95.5
Grid integrated density: 699.892697952920
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 23 -5195.7091109710 -2.41D-02 1.41D-03 2.61D+01 99.8
Grid integrated density: 699.664747743226
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 24 -5195.8205788890 -1.11D-01 1.87D-03 2.59D+02 104.0
Grid integrated density: 699.261451764768
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 25 -5195.9235077658 -1.03D-01 1.60D-03 2.21D+01 108.1
Grid integrated density: 698.860050943994
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 26 -5197.4867935620 -1.56D+00 1.54D-03 4.03D+01 112.3
Grid integrated density: 699.480984928227
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 27 -5196.6664192175 8.20D-01 1.20D-03 2.37D+01 116.5
Grid integrated density: 699.452005892735
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 28 -5196.6010954467 6.53D-02 3.44D-03 2.71D+01 120.6
Grid integrated density: 701.756175298119
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 29 -5197.3853244593 -7.84D-01 2.11D-03 9.06D+01 124.8
Grid integrated density: 701.974223685478
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 30 -5197.5357528812 -1.50D-01 1.48D-03 9.32D+01 129.0
Grid integrated density: 702.324354223397
And so on until:
d= 0,ls=0.5,diis 237 506422.0039381514 4.15D+03 4.32D-02 6.71D+10 1056.1
Grid integrated density: 2455.587129748291
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 238 506476.0352632070 5.40D+01 3.29D+00 1.09D+11 1060.9
Grid integrated density: 610.055434964373
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 239 2160.6803727095 -5.04D+05 7.37D+00 4.64D+04 1065.8
Grid integrated density: 9089.679786568908
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 240****************** 2.04D+07 7.37D+00 5.26D+13 1070.7
Grid integrated density: 612.062349773094
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 241 5622.9195655563 -2.04D+07 7.58D+00 7.98D+06 1075.6
Grid integrated density: 9125.342394840913
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 242****************** 2.07D+07 1.24D+01 5.28D+13 1080.5
Grid integrated density: 16433.830629177210
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 243****************** 2.90D+07 1.01D+01 3.63D+15 1085.3
Grid integrated density: 608.415826775176
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 244 2490.5505849353 -4.97D+07 2.48D+01 1.30D+05 1090.3
Grid integrated density: 37936.491007663208
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 245****************** 2.64D+08 2.48D+01 8.47D+16 1095.2
Grid integrated density: 621.708510708560
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 246 4685.0993376900 -2.64D+08 2.57D+01 4.81D+05 1100.2
Grid integrated density: 44204.998161863696
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 247****************** 2.94D+08 7.96D+02 8.49D+16 1105.1
Grid integrated density: 897210.584918572102
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,lGrid integrated density: 6135367.282668536529
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 249****************** 5.35D+12 2.57D+03 1.15D+25 1115.0
Grid integrated density: 1119.130801609331
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 250 29202.1045551110 -5.83D+12 2.42D+03 5.03D+08 1120.0
Grid integrated density: 4013960.218717179261
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 251****************** 4.88D+12 2.53D+03 1.74D+25 1124.8
Grid integrated density: 500408.608774580178
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 252****************** -4.78D+12 7.19D+02 6.83D+21 1129.6
Grid integrated density: 60845.565636198320
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 253****************** -1.06D+11 4.54D+01 3.33D+17 1134.4
Grid integrated density: 564.237351663154
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 254 3517.9919113616 -7.24D+08 8.90D+04 1.01D+05 1139.3
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 255****************** 2.08D+15 1.41D+08 4.01D+32 1144.7
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 256****************** 5.52D+21 1.11D+17 7.94D+42 1149.8
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 257****************** 9.89D+39 3.60D+24 4.48D+79 1154.9
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 258****************** 5.43D+54 3.62D+24 1.64+109 1160.0
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 259****************** -5.43D+54 4.04D+56 5.12D+99 1166.3
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
PeIGS error from ystebz 4 ...trying ysterf
Error in pstein5. me = 16 argument 10 has an illegal value.
Error in pstein5. me = 24 argument 10 has an illegal value.
Error in pstein5. me = 8 argument 10 has an illegal value.
Error in pstein5. me = 32 argument 10 has an illegal value.
Error in pstein5. me = 0 argument 10 has an illegal value.
Error in pstein5. me = 17 argument 10 has an illegal value.
Error in pstein5. me = 25 argument 10 has an illegal value.
ME = 25 Exiting via
s=0.5,diis 248****************** 4.79D+11 2.69D+03 4.63D+23 1109.9
Error in pstein5. me = 9 argument 10 has an illegal value.
ME = 32 Exiting via
Error in pstein5. me = 1 argument 10 has an illegal value.
Error in pstein5. me = 18 argument 10 has an illegal value.
Error in pstein5. me = 26 argument 10 has an illegal value.
ME = 26 Exiting via
26:26: peigs error: mxpend:: -1
Error in pstein5. me = 10 argument 10 has an illegal value.
32:32: peigs error: mxpend:: -1
(rank:32 hostname:n5 pid:29791):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 2 argument 10 has an illegal value.
Error in pstein5. me = 19 argument 10 has an illegal value.
ME = 19 Exiting via
Error in pstein5. me = 27 argument 10 has an illegal value.
ME = 27 Exiting via
27:27: peigs error: mxpend:: -1
(rank:27 hostname:n4 pid:29332):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 11 argument 10 has an illegal value.
ME = 11 Exiting via
Last System Error Message from Task 32:: Invalid argument
Error in pstein5. me = 3 argument 10 has an illegal value.
Error in pstein5. me = 20 argument 10 has an illegal value.
ME = 20 Exiting via
20:20: peigs error: mxpend:: -1
(rank:20 hostname:n3 pid:31825):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 28 argument 10 has an illegal value.
ME = 28 Exiting via
28:28: peigs error: mxpend:: -1
(rank:28 hostname:n4 pid:29333):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 12 argument 10 has an illegal value.
ME = 12 Exiting via
ME = 0 Exiting via
ME = 1 Exiting via
1:1: peigs error: mxpend:: -1
(rank:1 hostname:n1 pid:32893):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 21 argument 10 has an illegal value.
ME = 21 Exiting via
21:21: peigs error: mxpend:: -1
(rank:21 hostname:n3 pid:31826):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 29 argument 10 has an illegal value.
ME = 29 Exiting via
29:29: peigs error: mxpend:: -1
(rank:29 hostname:n4 pid:29334):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 13 argument 10 has an illegal value.
ME = 13 Exiting via
13:13: peigs error: mxpend:: -1
ME = 2 Exiting via
2:2: peigs error: mxpend:: -1
(rank:2 hostname:n1 pid:32894):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 22 argument 10 has an illegal value.
ME = 22 Exiting via
22:22: peigs error: mxpend:: -1
22:22: peigs error: mxpend:: -1
(rank:22 hostname:n3 pid:31827):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 30 argument 10 has an illegal value.
ME = 30 Exiting via
30:30: peigs error: mxpend:: -1
(rank:30 hostname:n4 pid:29335):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 14 argument 10 has an illegal value.
ME = 14 Exiting via
14:14: peigs error: mxpend:: -1
(rank:14 hostname:n2 pid:32305):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
ME = 3 Exiting via
3:3: peigs error: mxpend:: -1
(rank:3 hostname:n1 pid:32895):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 23 argument 10 has an illegal value.
ME = 23 Exiting via
23:23: peigs error: mxpend:: -1
(rank:23 hostname:n3 pid:31828):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 31 argument 10 has an illegal value.
ME = 31 Exiting via
31:31: peigs error: mxpend:: -1
(rank:31 hostname:n4 pid:29336):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 15 argument 10 has an illegal value.
ME = 15 Exiting via
15:15: peigs error: mxpend:: -1
(rank:15 hostname:n2 pid:32306):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 4 argument 10 has an illegal value.
ME = 4 Exiting via
ME = 16 Exiting via
16:16: peigs error: mxpend:: -1
(rank:16 hostname:n3 pid:31821):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
ME = 24 Exiting via
24:24: peigs error: mxpend:: -1
(rank:24 hostname:n4 pid:29329):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
ME = 8 Exiting via
8:8: peigs error: mxpend:: -1
(rank:8 hostname:n2 pid:32299):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 5 argument 10 has an illegal value.
ME = 5 Exiting via
ME = 17 Exiting via
17:17: peigs error: mxpend:: -1
(rank:17 hostname:n3 pid:31822):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
25:25: peigs error: mxpend:: -1
(rank:25 hostname:n4 pid:29330):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
ME = 9 Exiting via
9:9: peigs error: mxpend:: -1
(rank:9 hostname:n2 pid:32300):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 6 argument 10 has an illegal value.
ME = 6 Exiting via
ME = 18 Exiting via
18:18: peigs error: mxpend:: -1
(rank:18 hostname:n3 pid:31823):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
(rank:26 hostname:n4 pid:29331):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
ME = 10 Exiting via
ME = 7 Exiting via
7:7: peigs error: mxpend:: -1
19:19: peigs error: mxpend:: -1
(rank:19 hostname:n3 pid:31824):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 24:: Invalid argument
11:11: peigs error: mxpend:: -1
(rank:11 hostname:n2 pid:32302):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0:0: peigs error: mxpend:: -1
(rank:0 hostname:n1 pid:32892):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 16:: Invalid argument
Last System Error Message from Task 25:: Invalid argument
12:12: peigs error: mxpend:: -1
(rank:12 hostname:n2 pid:32303):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
4:4: peigs error: mxpend:: -1
(rank:4 hostname:n1 pid:32896):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 17:: Invalid argument
Last System Error Message from Task 26:: Invalid argument
(rank:13 hostname:n2 pid:32304):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
5:5: peigs error: mxpend:: -1
(rank:5 hostname:n1 pid:32897):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 18:: Invalid argument
Last System Error Message from Task 27:: Invalid argument
Last System Error Message from Task 8:: Invalid argument
6:6: peigs error: mxpend:: -1
(rank:6 hostname:n1 pid:32898):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 19:: Invalid argument
Last System Error Message from Task 28:: Invalid argument
Last System Error Message from Task 10:: Invalid argument
(rank:7 hostname:n1 pid:32899):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 20:: Invalid argument
Last System Error Message from Task 29:: Invalid argument
Last System Error Message from Task 11:: Invalid argument
Last System Error Message from Task 0:: Invalid argument
Last System Error Message from Task 21:: Invalid argument
Last System Error Message from Task 30:: Invalid argument
Last System Error Message from Task 9:: Invalid argument
Last System Error Message from Task 1:: Invalid argument
Last System Error Message from Task 22:: Invalid argument
Last System Error Message from Task 31:: Invalid argument
Last System Error Message from Task 12:: Invalid argument
Last System Error Message from Task 2:: Invalid argument
Last System Error Message from Task 23:: Invalid argument
Last System Error Message from Task 13:: Invalid argument
Last System Error Message from Task 3:: Invalid argument
Last System Error Message from Task 14:: Invalid argument
Last System Error Message from Task 4:: Invalid argument
Last System Error Message from Task 15:: Invalid argument
Last System Error Message from Task 5:: Invalid argument
Last System Error Message from Task 6:: Invalid argument
Last System Error Message from Task 7:: Invalid argument
application called MPI_Abort(comm=0x84000004, -1) - process 10
There are some compilation variables that allow calculation with bigger basis set? I can ask to cluster administrator to check these variables?
Thank you,
Frank
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