diff --git a/arc/job/adapter.py b/arc/job/adapter.py index d91b4678e8..f5391cc8bb 100644 --- a/arc/job/adapter.py +++ b/arc/job/adapter.py @@ -764,7 +764,7 @@ def set_cpu_and_mem(self): self.submit_script_memory = math.ceil(total_submit_script_memory) # in MB if cluster_software in ['pbs']: # In PBS, "#PBS -l select=1:ncpus=8:mem=12000000" specifies the memory for all cores to be 12 MB. - self.submit_script_memory = math.ceil(total_submit_script_memory) * 1E6 # in Bytes + self.submit_script_memory = math.ceil(total_submit_script_memory) * 1E8 # in Bytes elif cluster_software in ['slurm']: # In Slurm, "#SBATCH --mem-per-cpu=2000" specifies the memory **per cpu/thread** to be 2000 MB. self.submit_script_memory = math.ceil(total_submit_script_memory / self.cpu_cores) # in MB diff --git a/arc/job/adapter_test.py b/arc/job/adapter_test.py index 782c1f2950..a55c6fd885 100644 --- a/arc/job/adapter_test.py +++ b/arc/job/adapter_test.py @@ -334,7 +334,7 @@ def test_set_cpu_and_mem(self): self.job_4.server = 'server3' self.job_4.cpu_cores = None self.job_4.set_cpu_and_mem() - expected_memory = math.ceil(14 * 1024 * 1.1) * 1E6 + expected_memory = math.ceil(14 * 1024 * 1.1) * 1E8 self.assertEqual(self.job_4.submit_script_memory, expected_memory) self.job_4.server = 'local' diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py index 17316914b7..a8545512ca 100644 --- a/arc/job/adapters/molpro.py +++ b/arc/job/adapters/molpro.py @@ -320,8 +320,13 @@ def set_input_file_memory(self) -> None: Set the input_file_memory attribute. """ # Molpro's memory is per cpu core and in MW (mega word; 1 MW ~= 8 MB; 1 GB = 128 MW) - self.input_file_memory = math.ceil(self.job_memory_gb * 128 / self.cpu_cores) - + # https://www.molpro.net/pipermail/molpro-user/2010-April/003723.html + # In the link, they describe the conversion of 100,000,000 Words (100Mword) is equivalent to + # 800,000,000 bytes (800 mb). + # Formula - (100,000,000 [Words]/( 800,000,000 [Bytes] / (job mem in gb * 1000,000,000 [Bytes])))/ 1000,000 [Words -> MegaWords] + # The division by 1E6 is for converting into MWords + self.input_file_memory = math.ceil((1E8/(8E8 /(self.job_memory_gb * 1E9)))/1E6) + def execute_incore(self): """ Execute a job incore. diff --git a/arc/job/adapters/molpro_test.py b/arc/job/adapters/molpro_test.py index 800dec96e2..48a3a3433e 100644 --- a/arc/job/adapters/molpro_test.py +++ b/arc/job/adapters/molpro_test.py @@ -40,13 +40,13 @@ def test_set_cpu_and_mem(self): """Test assigning number of cpu's and memory""" self.job_1.cpu_cores = 48 self.job_1.input_file_memory = None - self.job_1.submit_script_memory = None + self.job_1.submit_script_memory = 14 self.job_1.set_cpu_and_mem() self.assertEqual(self.job_1.cpu_cores, 48) def test_set_input_file_memory(self): """Test setting the input_file_memory argument""" - expected_memory = math.ceil(14 * 128 / 48) + expected_memory = math.ceil((1E8/(8E8 /(14 * 1E9)))/1E6) self.assertEqual(self.job_1.input_file_memory, expected_memory) def test_write_input_file(self): @@ -55,7 +55,7 @@ def test_write_input_file(self): with open(os.path.join(self.job_1.local_path, input_filenames[self.job_1.job_adapter]), 'r') as f: content_1 = f.read() job_1_expected_input_file = """***,spc1 -memory,38,m; +memory,1750,m; file,1,file1.int !allocate permanent integral file file,2,file2.wfu !allocate permanent wave-function (dump) file diff --git a/arc/job/trsh.py b/arc/job/trsh.py index c770846ede..6d2d61c8c6 100644 --- a/arc/job/trsh.py +++ b/arc/job/trsh.py @@ -8,6 +8,7 @@ import numpy as np import pandas as pd +import re from arc.common import (check_torsion_change, determine_ess, @@ -362,7 +363,12 @@ def determine_ess_status(output_path: str, # e.g.: `A further 246.03 Mwords of memory are needed for the triples to run. # Increase memory to 996.31 Mwords.` (w/o the line break) keywords = ['Memory'] - error = f'Additional memory required: {line.split()[2]} MW' + for line0 in reverse_lines: + if ' For full I/O' in line0 and 'increase memory by' in line0 and 'Mwords to' in line0: + memory_increase = re.findall(r"[\d.]+", line0)[0] + error = f"Additional memory required: {memory_increase} MW" + break + error = f'Additional memory required: {line.split()[2]} MW' if 'error' not in locals() else error break elif 'insufficient memory available - require' in line: # e.g.: `insufficient memory available - require 228765625 have diff --git a/arc/job/trsh_test.py b/arc/job/trsh_test.py index 834c842ccc..2fb20b8376 100644 --- a/arc/job/trsh_test.py +++ b/arc/job/trsh_test.py @@ -344,6 +344,19 @@ def test_trsh_ess_job(self): num_heavy_atoms, cpu_cores, ess_trsh_methods) self.assertIn('memory', ess_trsh_methods) self.assertEqual(memory, 96.0) + + # Molpro: Insuffienct Memory 3 Test + path = os.path.join(self.base_path['molpro'], 'insufficient_memory_3.out') + status, keywords, error, line = trsh.determine_ess_status(output_path=path, + species_label='TS', + job_type='sp') + job_status = {'keywords': keywords, 'error': error} + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertIn('memory', ess_trsh_methods) + self.assertEqual(memory, 62.0) # Test Orca # Orca: test 1 diff --git a/arc/testing/trsh/molpro/insufficient_memory_3.out b/arc/testing/trsh/molpro/insufficient_memory_3.out new file mode 100755 index 0000000000..09c35e31e8 --- /dev/null +++ b/arc/testing/trsh/molpro/insufficient_memory_3.out @@ -0,0 +1,619 @@ + + Working directory : /gtmp/calvin.p/scratch/molpro/313795.zeus-master/molpro.1zPAnXaz57/ + Global scratch directory : /gtmp/calvin.p/scratch/molpro/313795.zeus-master/molpro.1zPAnXaz57/ + Wavefunction directory : /home/calvin.p/wfu/ + Main file repository : /gtmp/calvin.p/scratch/molpro/313795.zeus-master/molpro.1zPAnXaz57/ + + id : dana + + Nodes nprocs + n035 1 + GA implementation: MPI file + GA implementation (serial work in mppx): MPI file + + Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=df + + + Variables initialized (1025), CPU time= 0.00 sec + ***,DMF_rad_on_methyl + memory,1000,m; + file,1,file1.int !allocate permanent integral file + file,2,file2.wfu !allocate permanent wave-function (dump) file + + geometry={angstrom; + C -2.10714600 1.24844900 0.32354700 + C -1.03500900 0.22991700 0.36805400 + C -0.97884000 -1.03439400 -0.43828800 + C 0.50608200 -1.26344000 -0.50929300 + C 1.13266500 -0.22234600 0.04183100 + C 2.56724200 0.09360300 0.23628500 + O 0.25451400 0.73290900 0.52090200 + H -3.08293100 0.77492100 0.43101700 + H -1.98761200 1.97675800 1.12579000 + H -2.10875500 1.80017800 -0.62816500 + H -1.52417300 -1.85838400 0.03478600 + H -1.42868400 -0.90773400 -1.43760400 + H 0.99137100 -2.11859500 -0.94935400 + H 2.82187700 1.03630100 -0.25070100 + H 2.79604700 0.19906300 1.29798700 + H 3.18729200 -0.69683600 -0.18108200} + + basis=cc-pvtz-f12 + + + + int; + {hf; + maxit,1000; + wf,spin=1,charge=0;} + + uccsd(t)-f12; + + + + Commands initialized (840), CPU time= 0.01 sec, 684 directives. + Default parameters read. Elapsed time= 0.13 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, TTI GmbH Stuttgart, 2015 + Version 2022.3 linked Wed Nov 30 13:40:34 2022 + + + ********************************************************************************************************************************** + LABEL * DMF_rahyl + (16 PROC) 64 bit serial version DATE: 02-Feb-23 TIME: 14:52:04 + ********************************************************************************************************************************** + + SHA1: e31ec9a5ea85254ab76f59d122cbdd51c71cf98b + ********************************************************************************************************************************** + + Memory per process: 1000 MW + Total memory per node: 1000 MW + + GA preallocation disabled + GA check disabled + + Variable memory set to 1000.0 MW + + + + Permanent file 1 file1.int assigned. Implementation=df + Permanent file 2 file2.wfu assigned. Implementation=df Size= 19.53 MB + + + PROGRAM * RESTART + + + Reading variables from file 2 + + _FNUC = 0.00000000 + _BASIS = CC-PVTZ-F12 + _NELEC = 1.00000000 + _PROGRAM = UCCSD(T)-F12 + _NCEN = 1.00000000 + _DMX_SCF = 0.00000000 + _DMY_SCF = 0.00000000 + _DMZ_SCF = 0.00000000 + _HOMO = 1.10000000 + _EHOMO = -0.49994557 + _LUMO = 2.10000000 + _ELUMO = 0.26739009 + _EMP2 = -0.49994621 + _EMP2_SING = 0.00000000 + _EMP2_TRIP = 0.00000000 + _EMP2_SINGLES = -0.00000000 + _EMP2_SCS = -0.49994621 + _ECSING(1:2) = 0.00000000 0.00000000 + _ECTRIP(1:2) = 0.00000000 0.00000000 + _ECTRIPAB(1:2) = 0.00000000 0.00000000 + _ECTRIPAA(1:2) = 0.00000000 0.00000000 + _ECTRIPBB(1:2) = 0.00000000 0.00000000 + _ECSINGLES = -0.00000000 + _EF12 = 0.00000000 + _EF12_SING = 0.00000000 + _EF12_TRIP = 0.00000000 + _ECSING_F12(1:2)= 0.00000000 0.00000000 + _ECTRIP_F12(1:2)= 0.00000000 0.00000000 + _ECTRIPAB_F12(1:2) = 0.00000000 0.00000000 + _ECTRIPAA_F12(1:2) = 0.00000000 0.00000000 + _ECTRIPBB_F12(1:2) = 0.00000000 0.00000000 + _EF12_RHFRELAX = -0.00000064 + _EF12_CONVSUPPRS= 0.00000000 + _EF12_CONVSUPPRT= 0.00000000 + _EF12_SINGLES = -0.00000064 + _EF12_SCS = 0.00000000 + _EF12S = 0.00000000 + _EF12S_SING = 0.00000000 + _EF12S_TRIP = 0.00000000 + _EF12S_SCS = 0.00000000 + _EF12D = 0.00000000 + _EF12D_SING = 0.00000000 + _EF12D_TRIP = 0.00000000 + _EF12D_SCS = 0.00000000 + _EF12F = 0.00000000 + _EF12F_SING = 0.00000000 + _EF12F_TRIP = 0.00000000 + _EF12F_SCS = 0.00000000 + _ENERGC(1:2) = -0.49994621 -0.49994621 + _ENERG_CC(1:2) = 0.00000000 0.00000000 + _ENERG_CV(1:2) = 0.00000000 0.00000000 + _ENERG_VV(1:2) = -0.00000000 -0.00000000 + _ENERGR = -0.49994621 + _ENERGT(1:6) = -0.49994621 -0.49994621 -0.49994621 -0.49994621 -0.49994621 -0.49994621 + _ENERGY(1:2) = -0.49994621 -0.49994621 + _ENERGY_METHOD = UCCSD(T)-F12 + _ENERGY_BASIS = cc-pVTZ-F12 + _ENUC = 0.00000000 + _IPROC_MPP = 0.00000000 + _IPROC_MPPX = 0.00000000 + _ORBITAL = 2100.20000000 + _ECDIAG(1:2) = 0.00000000 0.00000000 + _EPDIAG(1:2) = 0.00000000 0.00000000 + _STATUS = 1.00000000 + _T1DIAG = 0.00000000 + _D1DIAG = 0.00000000 + _D2DIAG = 0.00000000 + !DFBASIS_MP2 = CC-PVTZ-F12-MP2FIT + !DFBASIS_F12K = VTZ-F12-JKFIT + !RIBASIS_MP2 = CC-PVTZ-F12_OPT + !RIBASIS_EXCH = + _DATE = 25-Jan-23 + _METHODC = UCCSD-F12a + _METHODC = UCCSD-F12b + _METHODT = UCCSD(T)-F12a + _METHODT = UCCSD[T]-F12a + _METHODT = UCCSD-T-F12a + _METHODT = UCCSD(T)-F12b + _METHODT = UCCSD[T]-F12b + _METHODT = UCCSD-T-F12b + _OUTPUT = /tmp/calvin.p/scratch/molpro/299041.zeus-master/input.out + _PGROUP = D2h + _TIME = 09:44:41 + _ANSATZ = F12/3C(FIX) + _SVDDEL = 0.00000000 + _SYM_CATION = 1.00000000 + + Geometry written to block 1 of record 700 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 2 11.47 500 700 + VAR GEOM + + 2 11 19.53 500 610 700 1000 520 2100 7360 701 1001 2101 + VAR BASINP GEOM BASIS MCVARS RHF F12ABS GEOM BASIS RHF + 7350 + EF12 + + PROGRAMS * TOTAL RESTART + CPU TIMES * 0.18 0.04 + REAL TIME * 0.49 SEC + DISK USED * 31.00 MB + ********************************************************************************************************************************** + + Geometry recognized as XYZ + + SETTING BASIS = CC-PVTZ-F12 + + + Using spherical harmonics + + Library entry C S cc-pVTZ-F12 selected for orbital group 1 + Library entry C P cc-pVTZ-F12 selected for orbital group 1 + Library entry C D cc-pVTZ-F12 selected for orbital group 1 + Library entry C F cc-pVTZ-F12 selected for orbital group 1 + Library entry O S cc-pVTZ-F12 selected for orbital group 2 + Library entry O P cc-pVTZ-F12 selected for orbital group 2 + Library entry O D cc-pVTZ-F12 selected for orbital group 2 + Library entry O F cc-pVTZ-F12 selected for orbital group 2 + Library entry H S cc-pVTZ-F12 selected for orbital group 3 + Library entry H P cc-pVTZ-F12 selected for orbital group 3 + Library entry H D cc-pVTZ-F12 selected for orbital group 3 + + + PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 701 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -3.981928845 2.359226691 0.611415218 + 2 C 6.00 -1.955883547 0.434480161 0.695521259 + 3 C 6.00 -1.849739520 -1.954721365 -0.828244284 + 4 C 6.00 0.956356377 -2.387555575 -0.962424287 + 5 C 6.00 2.140426641 -0.420173045 0.079049134 + 6 C 6.00 4.851384276 0.176884034 0.446513937 + 7 O 8.00 0.480961755 1.384997284 0.984362118 + 8 H 1.00 -5.825895251 1.464388458 0.814504085 + 9 H 1.00 -3.756042322 3.735531235 2.127434774 + 10 H 1.00 -3.984969414 3.401843396 -1.187059811 + 11 H 1.00 -2.880269537 -3.511836794 0.065736013 + 12 H 1.00 -2.699821479 -1.715368654 -2.716677836 + 13 H 1.00 1.873419678 -4.003564319 -1.794019055 + 14 H 1.00 5.332574687 1.958325073 -0.473756229 + 15 H 1.00 5.283763062 0.376174552 2.452839943 + 16 H 1.00 6.023108959 -1.316829194 -0.342195386 + + Bond lengths in Bohr (Angstrom) + + 1- 2 2.795815190 1- 8 2.059658384 1- 9 2.059988886 1-10 2.078838924 2- 3 2.835738337 + ( 1.479481685) ( 1.089924279) ( 1.090099173) ( 1.100074184) ( 1.500608104) + + 2- 7 2.631563578 3- 4 2.842450335 3-11 2.070217705 3-12 2.084732678 4- 5 2.521365364 + ( 1.392563475) ( 1.504159940) ( 1.095512031) ( 1.103193024) ( 1.334249091) + + 4-13 2.035691337 5- 6 2.800142645 5- 7 2.613820044 6-14 2.062031417 6-15 2.062040777 + ( 1.077241464) ( 1.481771675) ( 1.383174001) ( 1.091180034) ( 1.091184987) + + 6-16 2.055767579 + ( 1.087865354) + + Bond angles + + 1-2-3 126.22742713 1-2-7 115.19426684 2-1-8 110.28662321 2-1-9 110.99902873 + + 2- 1-10 111.86146253 2- 3- 4 100.98864478 2- 3-11 112.52199441 2- 3-12 112.00892791 + + 2- 7- 5 107.48373486 3- 2- 7 109.18620546 3- 4- 5 108.98325377 3- 4-13 125.79565500 + + 4- 3-11 113.40779077 4- 3-12 112.16483014 4- 5- 6 132.47269204 4- 5- 7 112.56929336 + + 5- 4-13 125.21171112 5- 6-14 110.58319343 5- 6-15 110.56678019 5- 6-16 110.27586786 + + 6- 5- 7 114.95773861 8- 1- 9 108.41354181 8- 1-10 107.57136719 9- 1-10 107.56333661 + + 11- 3-12 105.93479102 14- 6-15 107.56616705 14- 6-16 108.87441776 15- 6-16 108.90501847 + + NUCLEAR CHARGE: 53 + NUMBER OF PRIMITIVE AOS: 693 + NUMBER OF SYMMETRY AOS: 621 + NUMBER OF CONTRACTIONS: 533 ( 533A ) + NUMBER OF INNER CORE ORBITALS: 0 ( 0A ) + NUMBER OF OUTER CORE ORBITALS: 7 ( 7A ) + NUMBER OF VALENCE ORBITALS: 37 ( 37A ) + + MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS + + + NUCLEAR REPULSION ENERGY 298.69463471 + + + Eigenvalues of metric + + 1 0.143E-04 0.231E-04 0.295E-04 0.362E-04 0.374E-04 0.543E-04 0.677E-04 0.718E-04 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 36414.947 MB (compressed) written to integral file ( 42.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS:10126281516. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 159 SEGMENT LENGTH: 63999810 RECORD LENGTH: 262144 + + Memory used in sort: 64.29 MW + + SORT1 READ 10793992478. AND WROTE 8589676652. INTEGRALS IN 49236 RECORDS. CPU TIME: 159.24 SEC, REAL TIME: 387.76 SEC + SORT2 READ 8589676652. AND WROTE 10126281516. INTEGRALS IN 138912 RECORDS. CPU TIME: 150.60 SEC, REAL TIME: 324.00 SEC + + FILE SIZES: FILE 1: 36455.8 MBYTE, FILE 4:103255.4 MBYTE, TOTAL: 139711.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 32486.87 500 700 610 701 900 950 970 1002 129 960 + VAR GEOM BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS + 1100 1400 1410 1200 1210 1080 1600 1650 1300 1700 + S T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 13 19.63 500 610 700 1000 520 2100 7360 701 1001 2101 + VAR BASINP GEOM BASIS MCVARS RHF F12ABS GEOM BASIS RHF + 7350 701(1) 1002 + EF12 GEOM BASIS + + PROGRAMS * TOTAL INT RESTART + CPU TIMES * 3328.82 3328.60 0.04 + REAL TIME * 1214.44 SEC + DISK USED * 130.14 GB + ********************************************************************************************************************************** + + + Program * Restricted Hartree-Fock + + Orbital guess generated from atomic densities. Full valence occupancy: 44 + + Initial alpha occupancy: 27 + Initial beta occupancy: 26 + + NELEC= 53 SYM=1 MS2= 1 THRE=1.0D-08 THRD=3.2D-06 THRG=3.2D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F + + Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN) + + ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG + 1 -307.27499039 -307.27499039 0.00D+00 0.27D-01 0 0 2484.44 5210.58 start + 2 -307.36131742 -0.08632702 0.21D-02 0.24D-02 1 0 2391.93 7602.51 diag2 + 3 -307.37326704 -0.01194963 0.75D-03 0.78D-03 2 0 2414.37 10016.88 diag2 + 4 -307.37655022 -0.00328318 0.30D-03 0.40D-03 3 0 2184.59 12201.47 diag2 + 5 -307.37711032 -0.00056010 0.10D-03 0.15D-03 4 0 2123.89 14325.36 diag2 + 6 -307.37728341 -0.00017309 0.45D-04 0.84D-04 5 0 2270.61 16595.97 diag2 + 7 -307.37731859 -0.00003518 0.21D-04 0.43D-04 6 0 2207.30 18803.27 diag2 + 8 -307.37732237 -0.00000378 0.78D-05 0.14D-04 7 0 2076.45 20879.72 fixocc + 9 -307.37732292 -0.00000056 0.31D-05 0.62D-05 8 0 2091.83 22971.55 diag2 + 10 -307.37732297 -0.00000005 0.84D-06 0.22D-05 9 0 2155.96 25127.51 diag2/orth + 11 -307.37732298 -0.00000000 0.32D-06 0.61D-06 9 0 2051.99 27179.50 diag2 + 12 -307.37732298 -0.00000000 0.13D-06 0.17D-06 0 0 2069.36 29248.86 diag + + Final alpha occupancy: 27 + Final beta occupancy: 26 + + !RHF STATE 1.1 Energy -307.377322975725 + RHF One-electron energy -1008.861082037535 + RHF Two-electron energy 402.789124349213 + RHF Kinetic energy 307.134621134865 + RHF Nuclear energy 298.694634712597 + RHF Virial quotient -1.000790213230 + + !RHF STATE 1.1 Dipole moment 0.02147375 -0.24024810 -0.26240307 + Dipole moment /Debye 0.05458082 -0.61064977 -0.66696207 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.578091 -11.288247 -11.264777 -11.229646 -11.227789 -11.218809 -11.210199 -1.415036 -1.070639 -1.051266 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -0.981148 -0.889100 -0.790422 -0.738837 -0.654934 -0.636060 -0.601116 -0.575629 -0.570469 -0.553738 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 + -0.540464 -0.533368 -0.520995 -0.517837 -0.485355 -0.333149 -0.328644 0.043250 0.047648 + + + HOMO 27.1 -0.328644 = -8.9429eV + LUMO 28.1 0.043250 = 1.1769eV + LUMO-HOMO 0.371893 = 10.1197eV + + Orbitals saved in record 2102.2 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 32486.87 500 700 610 701 900 950 970 1002 129 960 + VAR GEOM BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS + 1100 1400 1410 1200 1210 1080 1600 1650 1300 1700 + S T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 14 28.42 500 610 700 1000 520 2100 7360 701 1001 2101 + VAR BASINP GEOM BASIS MCVARS RHF F12ABS GEOM BASIS RHF + 7350 701(1) 1002 2102 + EF12 GEOM BASIS RHF + + PROGRAMS * TOTAL HF-SCF INT RESTART + CPU TIMES * 32578.08 29249.24 3328.60 0.04 + REAL TIME * 3087.09 SEC + DISK USED * 130.14 GB + ********************************************************************************************************************************** + + + PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + UCCSD-F12 implementation by G. Knizia and H.-J. Werner, 2008 + + Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 + + + Basis set VTZ-F12/JKFIT generated. Number of basis functions: 1142 + Basis set CC-PVTZ-F12/OPTRI generated. Number of basis functions: 894 + Basis set CC-PVTZ-F12/MP2FIT generated. Number of basis functions: 1156 + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 7 ( 7 ) + Number of closed-shell orbitals: 19 ( 19 ) + Number of active orbitals: 1 ( 1 ) + Number of external orbitals: 506 ( 506 ) + + For minimal I/O algorithm in triples, increase memory by 326.44 Mwords to 1326.49 Mwords. + + For full I/O caching in triples, increase memory by 2924.55 Mwords to 3924.60 Mwords. + + Number of N-1 electron functions: 39 + Number of N-2 electron functions: 741 + Number of singly external CSFs: 19773 + Number of doubly external CSFs: 143984451 + Total number of CSFs: 144004224 + + Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL + + Multipassing necessary in transformation. To avoid, increase memory by 696.26 Mwords. + + Integral transformation finished. Total CPU:6889.16 sec, npass= 2 Memory used: 951.48 MW + + Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6 + + Optimizing Gaussian exponents for each gem_beta + + Geminal optimization for beta= 1.0000 + Weight function: m=0, omega= 1.4646 + + Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 + Convergence reached after 2 iterations. Final gradient= 8.66D-16, Step= 4.23D-06, Delta= 1.28D-09 + + Alpha: 0.19532 0.81920 2.85917 9.50073 35.69989 197.79328 + Coeff: 0.27070 0.30552 0.18297 0.10986 0.06810 0.04224 + + + WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F + + + AO(A)-basis ORBITAL loaded. Number of functions: 533 + RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 894 + DF-basis VTZ-F12/JKFIT loaded. Number of functions: 1142 + + Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 + THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08 + + CPU time for one-electron matrices 282.06 sec + + Construction of ABS: + Pseudo-inverse stability 2.42E-11 + Smallest eigenvalue of S 2.66E-05 (threshold= 1.00E-08) + Ratio eigmin/eigmax 2.48E-06 (threshold= 1.00E-09) + Smallest eigenvalue of S kept 2.66E-05 (threshold= 2.66E-05, 0 functions deleted, 894 kept) + + Construction of CABS: + Pseudo-inverse stability 1.03E-09 + Smallest eigenvalue of S 1.16E-07 (threshold= 1.00E-08) + Ratio eigmin/eigmax 1.16E-07 (threshold= 1.00E-09) + Smallest eigenvalue of S kept 1.16E-07 (threshold= 1.16E-07, 0 functions deleted, 894 kept) + + CPU time for basis constructions 2.37 sec + Fock operators(MO) rebuilt from dump record. + CPU time for Fock operator transformation 3.51 sec + + TOTAL ALPHA BETA + Singles Contributions MO -0.002690647 -0.001358087 -0.001332560 + Singles Contributions CABS -0.002714837 -0.001388438 -0.001326399 + Pure DF-RHF relaxation -0.002708991 + + CPU time for RHF CABS relaxation 3.83 sec + CPU time for singles (tot) 9.07 sec + + AO(A)-basis ORBITAL loaded. Number of functions: 533 + RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 894 + DF-basis CC-PVTZ-F12/MP2FIT loaded. Number of functions: 1156 + + Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 + THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08 + + CPU time for transformed integrals 1650.93 sec + CPU time for F12 matrices 55.27 sec + + Diagonal F12 ansatz with fixed amplitudes: TS= 0.5000 TT= 0.2500 TN= 0.3750 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR CPU MICRO DIIS + 1 1.37165827 -1.34817141 -308.72820338 -1.3509E+00 3.70E-01 26.03 1 1 1 0 0 + 2 1.37130746 -1.34760105 -308.72763301 5.7037E-04 1.40E-04 90.97 0 0 0 1 1 + 3 1.37159894 -1.34791292 -308.72794489 -3.1188E-04 9.27E-07 169.45 0 0 0 2 2 + 4 1.37160225 -1.34791462 -308.72794658 -1.6903E-06 6.54E-09 261.67 0 0 0 3 3 + 5 1.37160293 -1.34791463 -308.72794659 -1.0999E-08 7.08E-11 369.19 0 0 0 4 4 + + - - Continuing with F12/conv. amplitude coupling turned on. + + 6 1.37162426 -1.34845924 -308.72849121 -5.4463E-04 1.00E-04 452.98 1 1 1 1 1 + 7 1.37162386 -1.34845939 -308.72849136 -1.4925E-07 2.56E-09 550.83 1 1 1 2 2 + + CPU time for iterative RMP2-F12 550.83 sec + + + DF-RMP2-F12 doubles corrections: + - - - - - - - - - - - - - - - - + Approx. TOTAL A-B A-A B-B + RMP2-F12/3C(FIX) -0.100760584 -0.094048295 -0.003586349 -0.003125940 + RMP2-F12/3*C(FIX) -0.100215818 -0.093729117 -0.003467004 -0.003019697 + RMP2-F12/3*C(DX) -0.100391960 -0.093892173 -0.003474046 -0.003025742 + RMP2-F12/3*C(FIX,DX) -0.104099502 -0.097442266 -0.003552755 -0.003104482 + + DF-RMP2-F12 doubles energies: + - - - - - - - - - - - - - - - + Approx. TOTAL A-B A-A B-B + RMP2 -1.245008161 -0.946055225 -0.155426234 -0.143526702 + RMP2-F12/3C(FIX) -1.345768746 -1.040103521 -0.159012583 -0.146652642 + RMP2-F12/3*C(FIX) -1.345223979 -1.039784342 -0.158893238 -0.146546399 + RMP2-F12/3*C(DX) -1.345400122 -1.039947398 -0.158900280 -0.146552444 + RMP2-F12/3*C(FIX,DX) -1.349107664 -1.043497491 -0.158978989 -0.146631183 + + + Reference energy -307.377322975724 + CABS relaxation correction to RHF -0.002708991033 + New reference energy -307.380031966757 + + RMP2-F12 singles (MO) energy -0.002690647101 + RMP2-F12 pair energy -1.345768745588 + RMP2-F12 correlation energy -1.348459392689 + + !RMP2-F12/3C(FIX) energy -308.728491359447 + + Starting RMP2 calculation, locsing= 0 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.36722453 -1.24288792 -308.62021089 -1.24288792 -0.00451553 0.27D-04 0.18D-02 1 1 11587.39 + 2 1.37146785 -1.24775498 -308.62507796 -0.00486707 -0.00000886 0.11D-05 0.43D-05 2 2 11709.47 + 3 1.37160859 -1.24783646 -308.62515944 -0.00008148 -0.00000008 0.57D-07 0.24D-07 3 3 11827.48 + 4 1.37161294 -1.24783701 -308.62515998 -0.00000054 -0.00000000 0.21D-08 0.17D-09 4 4 11949.84 + + Norm of t1 vector: 0.04317441 S-energy: -0.00269049 T1 diagnostic: 0.00059487 + Norm of t2 vector: 0.60806982 P-energy: -1.24514652 + Alpha-Beta: -0.94652860 + Alpha-Alpha: -0.15524183 + Beta-Beta: -0.14337608 + + Spin contamination 0.00025599 + Reference energy -307.377322975724 + CABS singles correction -0.002708991033 + New reference energy -307.380031966757 + RHF-RMP2 correlation energy -1.247837006045 + !RHF-RMP2 energy -308.627868972802 + + F12/3C(FIX) correction -0.100760584327 + RHF-RMP2-F12 correlation energy -1.348597590372 + !RHF-RMP2-F12 total energy -308.728629557129 + + Starting UCCSD calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.37200329 -1.23383508 -308.61115806 -1.23383508 -0.03305396 0.61D-02 0.65D-02 1 1 25983.89 + 2 1.40270194 -1.26466699 -308.64198997 -0.03083191 -0.00307717 0.34D-03 0.99D-03 2 2 41166.97 + 3 1.41592772 -1.27101985 -308.64834283 -0.00635286 -0.00045252 0.28D-03 0.86D-04 3 3 56469.18 + 4 1.42240238 -1.27348578 -308.65080875 -0.00246593 -0.00010505 0.64D-04 0.22D-04 4 4 72102.51 + 5 1.42609738 -1.27403807 -308.65136105 -0.00055229 -0.00003239 0.31D-04 0.38D-05 5 5 87086.14 + 6 1.42835132 -1.27423569 -308.65155866 -0.00019761 -0.00000905 0.71D-05 0.16D-05 6 6101944.36 + 7 1.42978885 -1.27437241 -308.65169538 -0.00013672 -0.00000216 0.19D-05 0.37D-06 6 1115251.40 + 8 1.43026234 -1.27440155 -308.65172453 -0.00002915 -0.00000053 0.33D-06 0.12D-06 6 2130625.21 + 9 1.43044401 -1.27440801 -308.65173099 -0.00000646 -0.00000012 0.95D-07 0.22D-07 6 3145855.84 + 10 1.43047644 -1.27440423 -308.65172721 0.00000378 -0.00000003 0.23D-07 0.55D-08 6 5161116.89 + 11 1.43051622 -1.27440486 -308.65172783 -0.00000062 -0.00000001 0.62D-08 0.12D-08 6 4174843.13 + + Norm of t1 vector: 0.15458515 S-energy: -0.00316377 T1 diagnostic: 0.01632840 + D1 diagnostic: 0.06780022 + D2 diagnostic: 0.18497578 (internal) + Norm of t2 vector: 0.63766735 P-energy: -1.27124109 + Alpha-Beta: -0.99810052 + Alpha-Alpha: -0.14218988 + Beta-Beta: -0.13095068 + + Singles amplitudes (print threshold = 0.500E-01): + + I SYM. A A T(IA) [Beta-Beta] + + 9 1 1 0.05345027 + 19 1 1 -0.06842190 + + Spin contamination 0.00044860 + + For minimal I/O algorithm in triples, increase memory by 522.58 Mwords to 1522.63 Mwords. + + For full I/O caching in triples, increase memory by 3136.12 Mwords to 4136.17 Mwords. + + A further 111.29 Mwords of memory are needed for the triples to run. Increase memory to 1111.34 Mwords. + + GLOBAL ERROR fehler on processor 0