Sun 23 Dec 22:23:08 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2hx1-3.2-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2hx1-3.2-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2hx1-3.2-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2hx1-3.2-parrot-hancs Accepted label: fp=FP Accepted label: sigfp=SIGFP Accepted label: phibest=hltofom.Phi_fom.phi Accepted label: fom=hltofom.Phi_fom.fom mtz labels taken: FP SIGFP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Parameter file /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2hx1-3.2-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2hx1-3.2-parrot-hancs ############### You are running ARP/wARP 8.0 ############### ============================================================ Please cite at least one of the publications below for the ARP/wARP application you are using: Lamzin VS, Wilson KS. (1993) Automated refinement of protein models. Acta Crystallogr D Biol Crystallogr. 49, 129-147 Morris RJ, Perrakis A. Lamzin VS. (2003) ARP/wARP and automatic interpretation of protein electron density maps. In Methods Enzymol. (Carter, C.W. & Sweet, R.M. eds.) 374, 229-244 Langer GG, Hazledine S, Wiegels T, Carolan C, Lamzin VS. (2013) Visual automated macromolecular model building. Acta Crystallogr D Biol Crystallogr. 69, 635-641 Use of Refmac is an essential part of model building with ARP/wARP. Please acknowledge the use of Refmac by citing the following publication: Murshudov GN, Skubak P, Lebedev AA, Pannu NS, Steiner RA, Nicholls RA, Winn MD, Long F, Vagin AA. (2011) REFMAC5 for the refinement of macromolecular crystal structures. Acta Crystallogr D Biol Crystallogr. 67, 355-367 ============================================================ Sun 23 Dec 22:23:18 GMT 2018 You are running ARP/wARP version 8.0 Entering warp_tracing.sh from COMMAND_LINE_SUBMISSION The working directory: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2hx1-3.2-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2hx1-3.2-parrot-hancs/arp_warp_classic.par ARP/wARP will run in subdirectory: temp_tracing Checking the estimated solvent content Computed solvent content is outside allowed range. Target number of residues/nucleotides is changed to 896 and 0 Target number of residues in the AU: 896 Target solvent content: 0.5911 Checking the provided sequence file Detected sequence length: 284 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 4 Adjusted target number of residues: 1136 Adjusted target solvent content: 0.48 Input MTZ file: 2hx1-3.2-parrot-hancs.mtz.cad Column labels for model refinement: FP SIGFP Column labels to obtain initial map: FP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Space group number: 19 Cell parameters: 65.624 119.462 151.274 90.000 90.000 90.000 Input sequence file: 2hx1-3.2-parrot-hancs.fasta_lf Building free atoms model in initial map for 9088 target number of atoms Had to go as low as 0.70 sigma, to complete atoms search. ARP/wARP will be iterated with REFMAC5 50 refinement / model update cycles will be run in total. Atoms will be removed below 1.0 sigma in 2mFoDFc map and added above 3.2 sigma in mFoDFc map. Refmac Refinement Parameters 3 REFMAC cycle(s) with 1.0 1.0 fractional shifts damping in each cycle. Conditional restraints will be used Weight for restraints is set to AUTO Solvent mask correction will be used Anisotropic scaling with no bulk solvent correction Model Building Parameters Main chain tracing will take place every 5 refinement / model update cycles. Side chain docking will be performed from autobuilding cycle number 1 NCS extension will be performed at every building cycle. NCS restraints will be applied at each refinement cycle. Loops will be built when appropriate and at the last cycle Resolution range: 93.753 3.200 Wilson plot Bfac: 48.97 20273 reflections ( 99.79 % complete ) and 0 restraints for refining 10126 atoms. Observations/parameters ratio is 0.50 ------------------------------------------------------ Starting model: R = 0.3211 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.3028 (Rfree = 0.000) for 10126 atoms. Found 90 (90 requested) and removed 136 (45 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.97 3.05 Search for helices and strands: 0 residues in 0 chains, 10266 seeds are put forward NCS extension: 0 residues added, 10266 seeds are put forward Round 1: 558 peptides, 107 chains. Longest chain 14 peptides. Score 0.360 Round 2: 688 peptides, 105 chains. Longest chain 26 peptides. Score 0.532 Round 3: 765 peptides, 104 chains. Longest chain 24 peptides. Score 0.616 Round 4: 798 peptides, 97 chains. Longest chain 26 peptides. Score 0.673 Round 5: 821 peptides, 94 chains. Longest chain 35 peptides. Score 0.702 Taking the results from Round 5 Chains 97, Residues 727, Estimated correctness of the model 65.6 % 6 chains (83 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 205 B and 216 B 96 chains (731 residues) following loop building 5 chains (93 residues) in sequence following loop building ------------------------------------------------------ 20273 reflections ( 99.79 % complete ) and 16572 restraints for refining 8293 atoms. 13469 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3018 (Rfree = 0.000) for 8293 atoms. Found 74 (74 requested) and removed 97 (37 requested) atoms. Cycle 2: After refmac, R = 0.2806 (Rfree = 0.000) for 8153 atoms. Found 59 (73 requested) and removed 57 (37 requested) atoms. Cycle 3: After refmac, R = 0.2674 (Rfree = 0.000) for 8113 atoms. Found 51 (70 requested) and removed 41 (36 requested) atoms. Cycle 4: After refmac, R = 0.2559 (Rfree = 0.000) for 8092 atoms. Found 38 (68 requested) and removed 42 (36 requested) atoms. Cycle 5: After refmac, R = 0.2525 (Rfree = 0.000) for 8072 atoms. Found 32 (66 requested) and removed 53 (36 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.97 3.05 Search for helices and strands: 0 residues in 0 chains, 8299 seeds are put forward NCS extension: 17 residues added (9 deleted due to clashes), 8316 seeds are put forward Round 1: 702 peptides, 98 chains. Longest chain 41 peptides. Score 0.580 Round 2: 796 peptides, 80 chains. Longest chain 31 peptides. Score 0.732 Round 3: 811 peptides, 86 chains. Longest chain 36 peptides. Score 0.722 Round 4: 841 peptides, 89 chains. Longest chain 51 peptides. Score 0.733 Round 5: 853 peptides, 81 chains. Longest chain 51 peptides. Score 0.766 Taking the results from Round 5 Chains 85, Residues 772, Estimated correctness of the model 77.9 % 4 chains (102 residues) have been docked in sequence Building loops using Loopy2018 85 chains (772 residues) following loop building 4 chains (102 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 20273 reflections ( 99.79 % complete ) and 16431 restraints for refining 8297 atoms. 12984 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2811 (Rfree = 0.000) for 8297 atoms. Found 67 (67 requested) and removed 75 (37 requested) atoms. Cycle 7: After refmac, R = 0.2724 (Rfree = 0.000) for 8220 atoms. Found 44 (65 requested) and removed 53 (37 requested) atoms. Cycle 8: After refmac, R = 0.2684 (Rfree = 0.000) for 8176 atoms. Found 43 (63 requested) and removed 45 (36 requested) atoms. Cycle 9: After refmac, R = 0.2558 (Rfree = 0.000) for 8153 atoms. Found 35 (61 requested) and removed 49 (36 requested) atoms. Cycle 10: After refmac, R = 0.2526 (Rfree = 0.000) for 8115 atoms. Found 38 (60 requested) and removed 48 (36 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.99 3.07 Search for helices and strands: 0 residues in 0 chains, 8317 seeds are put forward NCS extension: 30 residues added (34 deleted due to clashes), 8347 seeds are put forward Round 1: 771 peptides, 93 chains. Longest chain 31 peptides. Score 0.666 Round 2: 825 peptides, 83 chains. Longest chain 36 peptides. Score 0.742 Round 3: 818 peptides, 75 chains. Longest chain 50 peptides. Score 0.762 Round 4: 831 peptides, 81 chains. Longest chain 33 peptides. Score 0.752 Round 5: 826 peptides, 90 chains. Longest chain 27 peptides. Score 0.720 Taking the results from Round 3 Chains 79, Residues 743, Estimated correctness of the model 77.2 % 7 chains (160 residues) have been docked in sequence Building loops using Loopy2018 79 chains (743 residues) following loop building 7 chains (160 residues) in sequence following loop building ------------------------------------------------------ 20273 reflections ( 99.79 % complete ) and 16171 restraints for refining 8297 atoms. 12643 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2876 (Rfree = 0.000) for 8297 atoms. Found 59 (59 requested) and removed 80 (37 requested) atoms. Cycle 12: After refmac, R = 0.2556 (Rfree = 0.000) for 8208 atoms. Found 45 (58 requested) and removed 42 (37 requested) atoms. Failed to save intermediate PDB Cycle 13: After refmac, R = 0.2482 (Rfree = 0.000) for 8182 atoms. Found 36 (55 requested) and removed 46 (36 requested) atoms. Cycle 14: After refmac, R = 0.2404 (Rfree = 0.000) for 8154 atoms. Found 40 (54 requested) and removed 38 (36 requested) atoms. Failed to save intermediate PDB Cycle 15: After refmac, R = 0.2378 (Rfree = 0.000) for 8141 atoms. Found 37 (53 requested) and removed 43 (36 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.99 3.07 Search for helices and strands: 0 residues in 0 chains, 8343 seeds are put forward NCS extension: 23 residues added (28 deleted due to clashes), 8366 seeds are put forward Round 1: 738 peptides, 86 chains. Longest chain 31 peptides. Score 0.665 Round 2: 811 peptides, 85 chains. Longest chain 33 peptides. Score 0.726 Round 3: 823 peptides, 85 chains. Longest chain 28 peptides. Score 0.734 Round 4: 809 peptides, 87 chains. Longest chain 28 peptides. Score 0.717 Round 5: 824 peptides, 90 chains. Longest chain 32 peptides. Score 0.718 Taking the results from Round 3 Chains 87, Residues 738, Estimated correctness of the model 72.1 % 6 chains (104 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 185 A and 188 A 86 chains (739 residues) following loop building 5 chains (106 residues) in sequence following loop building ------------------------------------------------------ 20273 reflections ( 99.79 % complete ) and 16895 restraints for refining 8294 atoms. 13654 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2787 (Rfree = 0.000) for 8294 atoms. Found 52 (52 requested) and removed 63 (37 requested) atoms. Cycle 17: After refmac, R = 0.2570 (Rfree = 0.000) for 8240 atoms. Found 50 (50 requested) and removed 47 (37 requested) atoms. Cycle 18: After refmac, R = 0.2420 (Rfree = 0.000) for 8216 atoms. Found 42 (48 requested) and removed 38 (36 requested) atoms. Cycle 19: After refmac, R = 0.2306 (Rfree = 0.000) for 8206 atoms. Found 26 (47 requested) and removed 40 (36 requested) atoms. Cycle 20: After refmac, R = 0.2261 (Rfree = 0.000) for 8184 atoms. Found 22 (45 requested) and removed 36 (36 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.04 3.12 Search for helices and strands: 0 residues in 0 chains, 8400 seeds are put forward NCS extension: 21 residues added (16 deleted due to clashes), 8421 seeds are put forward Round 1: 723 peptides, 98 chains. Longest chain 21 peptides. Score 0.601 Round 2: 790 peptides, 96 chains. Longest chain 34 peptides. Score 0.670 Round 3: 806 peptides, 88 chains. Longest chain 36 peptides. Score 0.712 Round 4: 761 peptides, 82 chains. Longest chain 26 peptides. Score 0.699 Round 5: 789 peptides, 87 chains. Longest chain 29 peptides. Score 0.702 Taking the results from Round 3 Chains 92, Residues 718, Estimated correctness of the model 67.7 % 7 chains (133 residues) have been docked in sequence Building loops using Loopy2018 92 chains (718 residues) following loop building 7 chains (133 residues) in sequence following loop building ------------------------------------------------------ 20273 reflections ( 99.79 % complete ) and 16819 restraints for refining 8296 atoms. 13573 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2706 (Rfree = 0.000) for 8296 atoms. Found 44 (44 requested) and removed 60 (37 requested) atoms. Cycle 22: After refmac, R = 0.2556 (Rfree = 0.000) for 8252 atoms. Found 43 (43 requested) and removed 43 (37 requested) atoms. Cycle 23: After refmac, R = 0.2404 (Rfree = 0.000) for 8226 atoms. Found 41 (41 requested) and removed 41 (37 requested) atoms. Cycle 24: After refmac, R = 0.2325 (Rfree = 0.000) for 8210 atoms. Found 34 (39 requested) and removed 36 (36 requested) atoms. Cycle 25: After refmac, R = 0.2276 (Rfree = 0.000) for 8193 atoms. Found 37 (38 requested) and removed 40 (36 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 3.01 3.09 Search for helices and strands: 0 residues in 0 chains, 8419 seeds are put forward NCS extension: 27 residues added (15 deleted due to clashes), 8446 seeds are put forward Round 1: 727 peptides, 92 chains. Longest chain 33 peptides. Score 0.631 Round 2: 769 peptides, 85 chains. Longest chain 32 peptides. Score 0.694 Round 3: 773 peptides, 86 chains. Longest chain 34 peptides. Score 0.693 Round 4: 782 peptides, 90 chains. Longest chain 34 peptides. Score 0.686 Round 5: 770 peptides, 80 chains. Longest chain 34 peptides. Score 0.713 Taking the results from Round 5 Chains 89, Residues 690, Estimated correctness of the model 67.9 % 7 chains (136 residues) have been docked in sequence Building loops using Loopy2018 89 chains (690 residues) following loop building 7 chains (136 residues) in sequence following loop building ------------------------------------------------------ 20273 reflections ( 99.79 % complete ) and 16548 restraints for refining 8297 atoms. 13355 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2621 (Rfree = 0.000) for 8297 atoms. Found 37 (37 requested) and removed 54 (37 requested) atoms. Failed to save intermediate PDB Cycle 27: After refmac, R = 0.2502 (Rfree = 0.000) for 8240 atoms. Found 37 (37 requested) and removed 47 (37 requested) atoms. Cycle 28: After refmac, R = 0.2467 (Rfree = 0.000) for 8212 atoms. Found 36 (36 requested) and removed 39 (36 requested) atoms. Cycle 29: After refmac, R = 0.2380 (Rfree = 0.000) for 8195 atoms. Found 36 (36 requested) and removed 38 (36 requested) atoms. Cycle 30: After refmac, R = 0.2299 (Rfree = 0.000) for 8185 atoms. Found 25 (36 requested) and removed 37 (36 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.02 3.10 Search for helices and strands: 0 residues in 0 chains, 8366 seeds are put forward NCS extension: 28 residues added (13 deleted due to clashes), 8394 seeds are put forward Round 1: 686 peptides, 96 chains. Longest chain 20 peptides. Score 0.572 Round 2: 768 peptides, 84 chains. Longest chain 33 peptides. Score 0.697 Round 3: 767 peptides, 88 chains. Longest chain 29 peptides. Score 0.681 Round 4: 764 peptides, 83 chains. Longest chain 26 peptides. Score 0.697 Round 5: 762 peptides, 91 chains. Longest chain 21 peptides. Score 0.666 Taking the results from Round 4 Chains 90, Residues 681, Estimated correctness of the model 64.5 % 9 chains (140 residues) have been docked in sequence ------------------------------------------------------ 20273 reflections ( 99.79 % complete ) and 16715 restraints for refining 8296 atoms. 13548 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2771 (Rfree = 0.000) for 8296 atoms. Found 37 (37 requested) and removed 57 (37 requested) atoms. Cycle 32: After refmac, R = 0.2508 (Rfree = 0.000) for 8248 atoms. Found 37 (37 requested) and removed 43 (37 requested) atoms. Cycle 33: After refmac, R = 0.2477 (Rfree = 0.000) for 8223 atoms. Found 36 (36 requested) and removed 40 (36 requested) atoms. Cycle 34: After refmac, R = 0.2368 (Rfree = 0.000) for 8209 atoms. Found 35 (36 requested) and removed 38 (36 requested) atoms. Cycle 35: After refmac, R = 0.2274 (Rfree = 0.000) for 8200 atoms. Found 17 (36 requested) and removed 37 (36 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 3.05 3.13 Search for helices and strands: 0 residues in 0 chains, 8401 seeds are put forward NCS extension: 9 residues added (4 deleted due to clashes), 8410 seeds are put forward Round 1: 697 peptides, 95 chains. Longest chain 19 peptides. Score 0.588 Round 2: 749 peptides, 88 chains. Longest chain 33 peptides. Score 0.666 Round 3: 731 peptides, 88 chains. Longest chain 21 peptides. Score 0.651 Round 4: 707 peptides, 81 chains. Longest chain 33 peptides. Score 0.658 Round 5: 718 peptides, 86 chains. Longest chain 27 peptides. Score 0.647 Taking the results from Round 2 Chains 88, Residues 661, Estimated correctness of the model 57.6 % 3 chains (51 residues) have been docked in sequence ------------------------------------------------------ 20273 reflections ( 99.79 % complete ) and 17925 restraints for refining 8295 atoms. 15184 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2663 (Rfree = 0.000) for 8295 atoms. Found 37 (37 requested) and removed 48 (37 requested) atoms. Cycle 37: After refmac, R = 0.2444 (Rfree = 0.000) for 8271 atoms. Found 37 (37 requested) and removed 41 (37 requested) atoms. Cycle 38: After refmac, R = 0.2378 (Rfree = 0.000) for 8254 atoms. Found 37 (37 requested) and removed 38 (37 requested) atoms. Cycle 39: After refmac, R = 0.2232 (Rfree = 0.000) for 8244 atoms. Found 19 (37 requested) and removed 37 (37 requested) atoms. Cycle 40: After refmac, R = 0.2193 (Rfree = 0.000) for 8221 atoms. Found 16 (36 requested) and removed 36 (36 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.00 3.08 Search for helices and strands: 0 residues in 0 chains, 8406 seeds are put forward NCS extension: 23 residues added (5 deleted due to clashes), 8429 seeds are put forward Round 1: 655 peptides, 95 chains. Longest chain 17 peptides. Score 0.544 Round 2: 705 peptides, 86 chains. Longest chain 22 peptides. Score 0.635 Round 3: 688 peptides, 79 chains. Longest chain 23 peptides. Score 0.649 Round 4: 681 peptides, 83 chains. Longest chain 22 peptides. Score 0.625 Round 5: 663 peptides, 85 chains. Longest chain 32 peptides. Score 0.599 Taking the results from Round 3 Chains 84, Residues 609, Estimated correctness of the model 53.6 % 5 chains (63 residues) have been docked in sequence ------------------------------------------------------ 20273 reflections ( 99.79 % complete ) and 17721 restraints for refining 8297 atoms. 15119 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2626 (Rfree = 0.000) for 8297 atoms. Found 37 (37 requested) and removed 50 (37 requested) atoms. Cycle 42: After refmac, R = 0.2443 (Rfree = 0.000) for 8257 atoms. Found 37 (37 requested) and removed 41 (37 requested) atoms. Cycle 43: After refmac, R = 0.2426 (Rfree = 0.000) for 8239 atoms. Found 37 (37 requested) and removed 39 (37 requested) atoms. Cycle 44: After refmac, R = 0.2346 (Rfree = 0.000) for 8226 atoms. Found 36 (36 requested) and removed 42 (36 requested) atoms. Cycle 45: After refmac, R = 0.2152 (Rfree = 0.000) for 8214 atoms. Found 27 (36 requested) and removed 36 (36 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 3.01 3.09 Search for helices and strands: 0 residues in 0 chains, 8446 seeds are put forward NCS extension: 19 residues added (5 deleted due to clashes), 8465 seeds are put forward Round 1: 642 peptides, 95 chains. Longest chain 17 peptides. Score 0.530 Round 2: 706 peptides, 87 chains. Longest chain 23 peptides. Score 0.632 Round 3: 675 peptides, 80 chains. Longest chain 21 peptides. Score 0.633 Round 4: 701 peptides, 84 chains. Longest chain 23 peptides. Score 0.640 Round 5: 672 peptides, 81 chains. Longest chain 21 peptides. Score 0.625 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 87, Residues 617, Estimated correctness of the model 51.4 % 5 chains (53 residues) have been docked in sequence Sequence coverage is 8 % Consider running further cycles of model building using 2hx1-3_warpNtrace.pdb as input Building loops using Loopy2018 87 chains (617 residues) following loop building 5 chains (53 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. Failed to save intermediate PDB 20273 reflections ( 99.79 % complete ) and 17755 restraints for refining 8297 atoms. 15163 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2538 (Rfree = 0.000) for 8297 atoms. Found 0 (37 requested) and removed 37 (37 requested) atoms. Cycle 47: After refmac, R = 0.2366 (Rfree = 0.000) for 8246 atoms. Found 0 (37 requested) and removed 37 (37 requested) atoms. Cycle 48: After refmac, R = 0.2397 (Rfree = 0.000) for 8190 atoms. Found 0 (36 requested) and removed 36 (36 requested) atoms. Cycle 49: After refmac, R = 0.2172 (Rfree = 0.000) for 8148 atoms. TimeTaking 104.85