Tue 25 Dec 19:27:57 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 2pgc-3.2-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2pgc-3.2-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2pgc-3.2-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2pgc-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/2pgc-3.2-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2pgc-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 ============================================================ Tue 25 Dec 19:28:07 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/2pgc-3.2-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2pgc-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 788 and 0 Target number of residues in the AU: 788 Target solvent content: 0.6348 Checking the provided sequence file Detected sequence length: 207 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 5 Adjusted target number of residues: 1035 Adjusted target solvent content: 0.52 Input MTZ file: 2pgc-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: 18 Cell parameters: 137.477 139.862 60.737 90.000 90.000 90.000 Input sequence file: 2pgc-3.2-parrot-hancs.fasta_lf Building free atoms model in initial map for 8280 target number of atoms Had to go as low as 0.75 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: 98.043 3.200 Wilson plot Bfac: 69.11 19941 reflections ( 99.69 % complete ) and 0 restraints for refining 9204 atoms. Observations/parameters ratio is 0.54 ------------------------------------------------------ Starting model: R = 0.3221 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2974 (Rfree = 0.000) for 9204 atoms. Found 82 (82 requested) and removed 61 (41 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 3.26 3.17 Search for helices and strands: 0 residues in 0 chains, 9423 seeds are put forward NCS extension: 0 residues added, 9423 seeds are put forward Round 1: 512 peptides, 81 chains. Longest chain 19 peptides. Score 0.450 Round 2: 627 peptides, 78 chains. Longest chain 35 peptides. Score 0.599 Round 3: 676 peptides, 75 chains. Longest chain 25 peptides. Score 0.659 Round 4: 680 peptides, 75 chains. Longest chain 38 peptides. Score 0.663 Round 5: 695 peptides, 65 chains. Longest chain 30 peptides. Score 0.714 Taking the results from Round 5 Chains 72, Residues 630, Estimated correctness of the model 68.1 % 9 chains (153 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 132 B and 139 B 71 chains (630 residues) following loop building 8 chains (159 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 19941 reflections ( 99.69 % complete ) and 14700 restraints for refining 7558 atoms. 11706 conditional restraints added. Observations/parameters ratio is 0.66 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2731 (Rfree = 0.000) for 7558 atoms. Found 56 (67 requested) and removed 73 (33 requested) atoms. Failed to save intermediate PDB Cycle 2: After refmac, R = 0.2578 (Rfree = 0.000) for 7441 atoms. Found 53 (66 requested) and removed 54 (33 requested) atoms. Cycle 3: After refmac, R = 0.2529 (Rfree = 0.000) for 7413 atoms. Found 27 (63 requested) and removed 48 (33 requested) atoms. Cycle 4: After refmac, R = 0.2442 (Rfree = 0.000) for 7367 atoms. Found 14 (62 requested) and removed 41 (33 requested) atoms. Failed to save intermediate PDB Cycle 5: After refmac, R = 0.2406 (Rfree = 0.000) for 7324 atoms. Found 25 (60 requested) and removed 39 (32 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 3.23 3.15 Search for helices and strands: 0 residues in 0 chains, 7602 seeds are put forward NCS extension: 15 residues added (8 deleted due to clashes), 7617 seeds are put forward Round 1: 635 peptides, 76 chains. Longest chain 30 peptides. Score 0.616 Round 2: 685 peptides, 72 chains. Longest chain 32 peptides. Score 0.679 Round 3: 672 peptides, 69 chains. Longest chain 31 peptides. Score 0.680 Round 4: 689 peptides, 65 chains. Longest chain 34 peptides. Score 0.709 Round 5: 683 peptides, 65 chains. Longest chain 32 peptides. Score 0.705 Taking the results from Round 4 Chains 72, Residues 624, Estimated correctness of the model 67.1 % 8 chains (129 residues) have been docked in sequence Building loops using Loopy2018 72 chains (624 residues) following loop building 8 chains (129 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 19941 reflections ( 99.69 % complete ) and 14934 restraints for refining 7560 atoms. 12021 conditional restraints added. Observations/parameters ratio is 0.66 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2500 (Rfree = 0.000) for 7560 atoms. Found 47 (60 requested) and removed 50 (33 requested) atoms. Cycle 7: After refmac, R = 0.2391 (Rfree = 0.000) for 7509 atoms. Found 27 (59 requested) and removed 44 (33 requested) atoms. Cycle 8: After refmac, R = 0.2303 (Rfree = 0.000) for 7477 atoms. Found 18 (58 requested) and removed 40 (33 requested) atoms. Cycle 9: After refmac, R = 0.2254 (Rfree = 0.000) for 7446 atoms. Found 20 (55 requested) and removed 36 (33 requested) atoms. Cycle 10: After refmac, R = 0.2135 (Rfree = 0.000) for 7426 atoms. Found 10 (54 requested) and removed 37 (33 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 3.24 3.15 Search for helices and strands: 0 residues in 0 chains, 7657 seeds are put forward NCS extension: 10 residues added (9 deleted due to clashes), 7667 seeds are put forward Round 1: 608 peptides, 73 chains. Longest chain 28 peptides. Score 0.603 Round 2: 664 peptides, 69 chains. Longest chain 33 peptides. Score 0.673 Round 3: 667 peptides, 66 chains. Longest chain 33 peptides. Score 0.688 Round 4: 670 peptides, 66 chains. Longest chain 38 peptides. Score 0.690 Round 5: 675 peptides, 62 chains. Longest chain 37 peptides. Score 0.710 Taking the results from Round 5 Chains 70, Residues 613, Estimated correctness of the model 67.3 % 9 chains (171 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 173 D and 181 D 68 chains (618 residues) following loop building 8 chains (178 residues) in sequence following loop building ------------------------------------------------------ 19941 reflections ( 99.69 % complete ) and 14757 restraints for refining 7559 atoms. 11693 conditional restraints added. Observations/parameters ratio is 0.66 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2501 (Rfree = 0.000) for 7559 atoms. Found 54 (54 requested) and removed 61 (33 requested) atoms. Cycle 12: After refmac, R = 0.2359 (Rfree = 0.000) for 7530 atoms. Found 32 (52 requested) and removed 43 (33 requested) atoms. Cycle 13: After refmac, R = 0.2298 (Rfree = 0.000) for 7494 atoms. Found 26 (51 requested) and removed 36 (33 requested) atoms. Cycle 14: After refmac, R = 0.2217 (Rfree = 0.000) for 7472 atoms. Found 12 (50 requested) and removed 34 (33 requested) atoms. Cycle 15: After refmac, R = 0.2162 (Rfree = 0.000) for 7445 atoms. Found 7 (48 requested) and removed 33 (33 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 3.25 3.16 Search for helices and strands: 0 residues in 0 chains, 7678 seeds are put forward NCS extension: 37 residues added (34 deleted due to clashes), 7715 seeds are put forward Round 1: 608 peptides, 67 chains. Longest chain 33 peptides. Score 0.630 Round 2: 649 peptides, 66 chains. Longest chain 34 peptides. Score 0.672 Round 3: 648 peptides, 60 chains. Longest chain 30 peptides. Score 0.696 Round 4: 660 peptides, 63 chains. Longest chain 34 peptides. Score 0.694 Round 5: 651 peptides, 65 chains. Longest chain 32 peptides. Score 0.678 Taking the results from Round 3 Chains 62, Residues 588, Estimated correctness of the model 64.3 % 9 chains (159 residues) have been docked in sequence ------------------------------------------------------ 19941 reflections ( 99.69 % complete ) and 14968 restraints for refining 7557 atoms. 12064 conditional restraints added. Observations/parameters ratio is 0.66 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2380 (Rfree = 0.000) for 7557 atoms. Found 39 (47 requested) and removed 41 (33 requested) atoms. Cycle 17: After refmac, R = 0.2332 (Rfree = 0.000) for 7531 atoms. Found 27 (47 requested) and removed 38 (33 requested) atoms. Failed to save intermediate PDB Cycle 18: After refmac, R = 0.2244 (Rfree = 0.000) for 7508 atoms. Found 20 (47 requested) and removed 33 (33 requested) atoms. Cycle 19: After refmac, R = 0.2192 (Rfree = 0.000) for 7487 atoms. Found 10 (47 requested) and removed 33 (33 requested) atoms. Cycle 20: After refmac, R = 0.2175 (Rfree = 0.000) for 7462 atoms. Found 16 (46 requested) and removed 33 (33 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.27 3.18 Search for helices and strands: 0 residues in 0 chains, 7689 seeds are put forward NCS extension: 14 residues added (1 deleted due to clashes), 7703 seeds are put forward Round 1: 604 peptides, 68 chains. Longest chain 27 peptides. Score 0.622 Round 2: 655 peptides, 54 chains. Longest chain 37 peptides. Score 0.724 Round 3: 645 peptides, 66 chains. Longest chain 37 peptides. Score 0.669 Round 4: 644 peptides, 62 chains. Longest chain 38 peptides. Score 0.684 Round 5: 659 peptides, 67 chains. Longest chain 39 peptides. Score 0.677 Taking the results from Round 2 Chains 55, Residues 601, Estimated correctness of the model 70.1 % 7 chains (129 residues) have been docked in sequence Building loops using Loopy2018 55 chains (601 residues) following loop building 7 chains (129 residues) in sequence following loop building ------------------------------------------------------ 19941 reflections ( 99.69 % complete ) and 14933 restraints for refining 7560 atoms. 12052 conditional restraints added. Observations/parameters ratio is 0.66 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2331 (Rfree = 0.000) for 7560 atoms. Found 25 (47 requested) and removed 44 (33 requested) atoms. Cycle 22: After refmac, R = 0.2296 (Rfree = 0.000) for 7523 atoms. Found 25 (46 requested) and removed 33 (33 requested) atoms. Cycle 23: After refmac, R = 0.2255 (Rfree = 0.000) for 7507 atoms. Found 23 (44 requested) and removed 33 (33 requested) atoms. Cycle 24: After refmac, R = 0.2220 (Rfree = 0.000) for 7491 atoms. Found 18 (43 requested) and removed 33 (33 requested) atoms. Cycle 25: After refmac, R = 0.2185 (Rfree = 0.000) for 7472 atoms. Found 18 (42 requested) and removed 33 (33 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 3.28 3.19 Search for helices and strands: 0 residues in 0 chains, 7702 seeds are put forward NCS extension: 51 residues added (7 deleted due to clashes), 7753 seeds are put forward Round 1: 604 peptides, 65 chains. Longest chain 25 peptides. Score 0.635 Round 2: 645 peptides, 65 chains. Longest chain 50 peptides. Score 0.673 Round 3: 666 peptides, 64 chains. Longest chain 36 peptides. Score 0.695 Round 4: 664 peptides, 70 chains. Longest chain 32 peptides. Score 0.669 Round 5: 659 peptides, 68 chains. Longest chain 36 peptides. Score 0.673 Taking the results from Round 3 Chains 66, Residues 602, Estimated correctness of the model 64.1 % 4 chains (90 residues) have been docked in sequence ------------------------------------------------------ 19941 reflections ( 99.69 % complete ) and 15563 restraints for refining 7559 atoms. 12855 conditional restraints added. Observations/parameters ratio is 0.66 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2333 (Rfree = 0.000) for 7559 atoms. Found 40 (40 requested) and removed 40 (33 requested) atoms. Cycle 27: After refmac, R = 0.2260 (Rfree = 0.000) for 7542 atoms. Found 26 (40 requested) and removed 34 (33 requested) atoms. Cycle 28: After refmac, R = 0.2207 (Rfree = 0.000) for 7528 atoms. Found 16 (40 requested) and removed 33 (33 requested) atoms. Failed to save intermediate PDB Cycle 29: After refmac, R = 0.2159 (Rfree = 0.000) for 7507 atoms. Found 19 (40 requested) and removed 33 (33 requested) atoms. Cycle 30: After refmac, R = 0.2088 (Rfree = 0.000) for 7489 atoms. Found 17 (40 requested) and removed 33 (33 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.27 3.18 Search for helices and strands: 0 residues in 0 chains, 7704 seeds are put forward NCS extension: 50 residues added (13 deleted due to clashes), 7754 seeds are put forward Round 1: 572 peptides, 76 chains. Longest chain 35 peptides. Score 0.549 Round 2: 644 peptides, 69 chains. Longest chain 36 peptides. Score 0.655 Round 3: 645 peptides, 74 chains. Longest chain 38 peptides. Score 0.635 Round 4: 642 peptides, 68 chains. Longest chain 38 peptides. Score 0.658 Round 5: 647 peptides, 68 chains. Longest chain 31 peptides. Score 0.662 Taking the results from Round 5 Chains 71, Residues 579, Estimated correctness of the model 56.7 % 5 chains (84 residues) have been docked in sequence ------------------------------------------------------ 19941 reflections ( 99.69 % complete ) and 15600 restraints for refining 7559 atoms. 13026 conditional restraints added. Observations/parameters ratio is 0.66 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2335 (Rfree = 0.000) for 7559 atoms. Found 40 (40 requested) and removed 38 (33 requested) atoms. Failed to save intermediate PDB Cycle 32: After refmac, R = 0.2226 (Rfree = 0.000) for 7541 atoms. Found 26 (40 requested) and removed 35 (33 requested) atoms. Cycle 33: After refmac, R = 0.2239 (Rfree = 0.000) for 7521 atoms. Found 28 (40 requested) and removed 33 (33 requested) atoms. Cycle 34: After refmac, R = 0.2161 (Rfree = 0.000) for 7509 atoms. Found 18 (40 requested) and removed 33 (33 requested) atoms. Cycle 35: After refmac, R = 0.2031 (Rfree = 0.000) for 7486 atoms. Found 19 (40 requested) and removed 34 (33 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 3.27 3.18 Search for helices and strands: 0 residues in 0 chains, 7701 seeds are put forward NCS extension: 21 residues added (2 deleted due to clashes), 7722 seeds are put forward Round 1: 557 peptides, 76 chains. Longest chain 22 peptides. Score 0.532 Round 2: 611 peptides, 70 chains. Longest chain 34 peptides. Score 0.619 Round 3: 610 peptides, 71 chains. Longest chain 35 peptides. Score 0.614 Round 4: 627 peptides, 74 chains. Longest chain 31 peptides. Score 0.617 Round 5: 641 peptides, 72 chains. Longest chain 25 peptides. Score 0.640 Taking the results from Round 5 Chains 75, Residues 569, Estimated correctness of the model 51.4 % 4 chains (59 residues) have been docked in sequence ------------------------------------------------------ Failed to save intermediate PDB 19941 reflections ( 99.69 % complete ) and 16125 restraints for refining 7560 atoms. 13676 conditional restraints added. Observations/parameters ratio is 0.66 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2494 (Rfree = 0.000) for 7560 atoms. Found 40 (40 requested) and removed 39 (33 requested) atoms. Cycle 37: After refmac, R = 0.2374 (Rfree = 0.000) for 7538 atoms. Found 30 (40 requested) and removed 36 (33 requested) atoms. Failed to save intermediate PDB Cycle 38: After refmac, R = 0.2307 (Rfree = 0.000) for 7524 atoms. Found 29 (40 requested) and removed 34 (33 requested) atoms. Cycle 39: After refmac, R = 0.2185 (Rfree = 0.000) for 7505 atoms. Found 24 (40 requested) and removed 35 (33 requested) atoms. Cycle 40: After refmac, R = 0.2097 (Rfree = 0.000) for 7488 atoms. Found 20 (40 requested) and removed 33 (33 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.28 3.19 Search for helices and strands: 0 residues in 0 chains, 7711 seeds are put forward NCS extension: 24 residues added (6 deleted due to clashes), 7735 seeds are put forward Round 1: 549 peptides, 79 chains. Longest chain 22 peptides. Score 0.507 Round 2: 611 peptides, 71 chains. Longest chain 32 peptides. Score 0.615 Round 3: 608 peptides, 64 chains. Longest chain 34 peptides. Score 0.643 Round 4: 590 peptides, 70 chains. Longest chain 34 peptides. Score 0.598 Round 5: 621 peptides, 65 chains. Longest chain 32 peptides. Score 0.651 Taking the results from Round 5 Chains 68, Residues 556, Estimated correctness of the model 54.1 % 9 chains (160 residues) have been docked in sequence ------------------------------------------------------ 19941 reflections ( 99.69 % complete ) and 14805 restraints for refining 7559 atoms. 11994 conditional restraints added. Observations/parameters ratio is 0.66 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2347 (Rfree = 0.000) for 7559 atoms. Found 40 (40 requested) and removed 49 (33 requested) atoms. Cycle 42: After refmac, R = 0.2241 (Rfree = 0.000) for 7528 atoms. Found 40 (40 requested) and removed 33 (33 requested) atoms. Cycle 43: After refmac, R = 0.2146 (Rfree = 0.000) for 7526 atoms. Found 20 (40 requested) and removed 33 (33 requested) atoms. Cycle 44: After refmac, R = 0.2050 (Rfree = 0.000) for 7509 atoms. Found 25 (40 requested) and removed 35 (33 requested) atoms. Failed to save intermediate PDBFailed to save intermediate PDB Cycle 45: After refmac, R = 0.1997 (Rfree = 0.000) for 7490 atoms. Found 17 (40 requested) and removed 33 (33 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 3.29 3.20 Search for helices and strands: 0 residues in 0 chains, 7707 seeds are put forward NCS extension: 25 residues added (5 deleted due to clashes), 7732 seeds are put forward Round 1: 476 peptides, 67 chains. Longest chain 26 peptides. Score 0.483 Round 2: 530 peptides, 64 chains. Longest chain 21 peptides. Score 0.563 Round 3: 534 peptides, 66 chains. Longest chain 26 peptides. Score 0.558 Round 4: 541 peptides, 60 chains. Longest chain 34 peptides. Score 0.595 Round 5: 542 peptides, 65 chains. Longest chain 21 peptides. Score 0.572 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 62, Residues 481, Estimated correctness of the model 39.7 % 6 chains (103 residues) have been docked in sequence Sequence coverage is 21 % Consider running further cycles of model building using 2pgc-3_warpNtrace.pdb as input Building loops using Loopy2018 62 chains (481 residues) following loop building 6 chains (103 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 19941 reflections ( 99.69 % complete ) and 15789 restraints for refining 7560 atoms. 13499 conditional restraints added. Observations/parameters ratio is 0.66 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2221 (Rfree = 0.000) for 7560 atoms. Found 0 (40 requested) and removed 30 (33 requested) atoms. Cycle 47: After refmac, R = 0.2182 (Rfree = 0.000) for 7513 atoms. Found 0 (40 requested) and removed 8 (33 requested) atoms. Cycle 48: After refmac, R = 0.2626 (Rfree = 0.000) for 7498 atoms. Found 0 (40 requested) and removed 33 (33 requested) atoms. Cycle 49: After refmac, R = 0.2269 (Rfree = 0.000) for 7459 atoms. Found 0 (40 requested) and removed 22 (33 requested) atoms. Writing output files ... Normal termination of warpNtrace Tue 25 Dec 21:24:16 GMT 2018 Job finished. TimeTaking 116.31