Dear NWChem developers,
I've tried to calculate hessian for a quite large molecule, such as bacteriochlorophyll without aliphatic tail (85 atoms including Mg). I can perform this task in 6-31 basis but when I'm trying to do this in larger basis (cc-pvdz) I receive following error:
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 171
nopen = 0
variables = 124488
# of vectors = 255
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 2550
Grid integrated density: 342.000049006129
Requested integration accuracy: 0.10E-06
SCF residual: 8.5297123820759612E-004
Iterative solution of linear equations
No. of variables 124488
No. of equations 255
Maximum subspace 2550
Iterations 50
Convergence 1.0D-04
Start time 25707.3
iter nsub residual time
---- ------ -------- ---------
rohf_h2e: could not allocate g_fock 555
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current input line :
rohf_h2e: could not allocate g_fock 555
rohf_h2e: could not allocate g_fock 555
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current input line :
0:
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rohf_h2e: could not allocate g_fock 555
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current input line :
113: TASK dft hessian
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Google tells me that it problem in memory size, but memory directive was set 600 mw and RAM size is 24 Gb for 1 4-core processor.
Could you please help me with this? Is this task a really big for my machine or I'm doing something wrong?
Also, some system settings
------ Shared Memory Limits --------
max number of segments = 4096
max seg size (kbytes) = 4194304
max total shared memory (kbytes) = 20971520
min seg size (bytes) = 1
and input file:
TITLE "BChl a DFT/B3LYP cc-pvdz hessian"
START BCl_hess
MEMORY 600 mw
CHARGE 0
GEOMETRY units an
Mg 68.6498225237 1.0682417826 33.4119394445
C 70.0423879873 0.2317804898 30.3702690349
C 66.3209039567 2.9350568075 31.7901148353
H 65.5824515564 3.5511815949 31.2756874385
C 67.2969614933 1.8314373440 36.4222323241
H 66.8460641461 2.1076315320 37.3743826529
C 71.0628979431 -0.8724802993 35.0048294908
H 71.8096892061 -1.4959959813 35.5007010752
N 68.2527212807 1.5040652122 31.3502058912
N 67.0604723552 2.1788158187 34.0074709894
N 69.1186615815 0.5561049991 35.4084813430
N 70.2412768827 -0.0346650255 32.8713656000
C 68.9200408612 1.0363638991 30.2553501406
C 68.2474075425 1.4684210820 28.9712893451
H 68.9908326217 1.8571245146 28.2582902904
C 67.3028308986 2.5810313929 29.4626149572
H 66.2963601022 2.4696251345 29.0270320092
C 67.2539251567 2.3322304209 30.9594402690
C 67.8238040647 3.9846102302 29.1547875035
H 67.8848313620 4.1468348267 28.0673070127
H 67.1695556328 4.7597766526 29.5813827678
H 68.8316270094 4.1266555114 29.5764570475
C 67.5140989177 0.2960715831 28.3074341793
H 66.6609602820 -0.0143497900 28.9330961263
H 68.1748316037 -0.5814656698 28.2516918609
C 67.0393900936 0.6315380698 26.9043702842
H 67.8959428084 0.8707453431 26.2513279691
H 66.3939038894 1.5254944473 26.8823029664
C 66.2750957268 -0.4983512746 26.2669651773
O 66.0809306502 -1.5818022641 26.7609942560
O 65.8242130047 -0.1483119156 25.0494970049
C 66.2019770051 2.8634387943 33.1910489126
C 65.1800874402 3.5049539495 33.9757895676
C 65.4546743207 3.1910118873 35.3067868918
C 66.6463705693 2.3628578338 35.2946038253
C 64.0792369444 4.3310672532 33.3969820999
H 64.0619126899 5.3468289237 33.8185504889
H 64.1828544243 4.4341321257 32.3100921586
H 63.0895779537 3.8881234430 33.5872623806
C 64.7194763824 3.5835488271 36.5285289638
O 65.1227142574 3.2986933322 37.6466010561
C 63.4239690635 4.3512409137 36.4036128904
H 63.0172338824 4.4923875913 37.4115401818
H 63.5871356792 5.3340449141 35.9373604126
H 62.6951304713 3.8103331059 35.7823022840
C 68.4258201119 1.0247181936 36.4717799245
C 69.0610955640 0.5944364151 37.7795220134
H 68.2914909824 0.1612357971 38.4385693565
C 70.0709039663 -0.4760988514 37.3254606220
H 71.0646435972 -0.2905535765 37.7686035591
C 70.1249518221 -0.2620659790 35.8242263112
C 69.7091279264 1.7780797729 38.4964184826
H 68.9650381352 2.5508570260 38.7396137216
H 70.1843710468 1.4512809218 39.4346017152
H 70.4835541850 2.2411868596 37.8642612744
C 69.6509750043 -1.9096099106 37.6775628234
H 68.6315000738 -2.0851980930 37.2909754138
H 70.3045266048 -2.6130990564 37.1354879405
C 69.7099623536 -2.2089580676 39.1681709136
H 69.4031276401 -3.2447626085 39.3767135717
H 70.7319898213 -2.0774392194 39.5590630995
H 69.0474407566 -1.5480697878 39.7491398820
C 71.1390461159 -0.7853895442 33.6025792130
C 72.0813682732 -1.4478699544 32.7313634201
C 71.7046105992 -1.0646383239 31.4493196515
C 70.5851781310 -0.2108836417 31.5869015423
C 73.1980217317 -2.3467652252 33.1336018160
H 72.8349936459 -3.2131186541 33.7095404844
H 73.7213895282 -2.7213598226 32.2447544901
H 73.9308498432 -1.8223205574 33.7680319384
C 71.9814102377 -1.2334585909 30.0262530629
O 72.8222725816 -1.8978318234 29.4634364658
C 70.9106871126 -0.3718958198 29.2713481536
H 70.3436072988 -1.0296514565 28.5954940299
C 71.5435183080 0.6874125341 28.3925909631
O 71.1209090478 1.0358245198 27.3149639037
O 72.6190492421 1.2269322324 28.9768656048
C 73.2728604649 2.2460447105 28.2248745801
H 74.1412885433 2.5447617317 28.8218369638
H 73.5914783519 1.8606897425 27.2462562107
H 72.6020400442 3.1026999689 28.0655036368
C 65.0942782307 -1.1642404742 24.3663913535
H 64.8176385485 -0.7344282217 23.3971409650
H 64.1944584933 -1.4457149271 24.9324892927
H 65.7122721546 -2.0626743161 24.2267749465
END
BASIS
H library cc-pvdz
O library cc-pvdz
C library cc-pvdz
N library cc-pvdz
Mg library cc-pvdz
END
DFT
iterations 50
XC b3lyp
direct
END
TASK dft hessian
Or maybe I should run this task on 1 core with extended memory limit?
Thank in advance,
Daniil Khokhlov.
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