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 2gnr-3.4-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2gnr-3.4-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2gnr-3.4-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2gnr-3.4-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/2gnr-3.4-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2gnr-3.4-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 19:28:06 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/2gnr-3.4-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2gnr-3.4-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 212 and 0 Target number of residues in the AU: 212 Target solvent content: 0.6479 Checking the provided sequence file Detected sequence length: 145 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 290 Adjusted target solvent content: 0.52 Input MTZ file: 2gnr-3.4-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: 91 Cell parameters: 75.160 75.160 115.370 90.000 90.000 90.000 Input sequence file: 2gnr-3.4-parrot-hancs.fasta_lf Building free atoms model in initial map for 2320 target number of atoms Had to go as low as 0.65 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: 75.160 3.401 Wilson plot Bfac: 76.15 4909 reflections ( 99.47 % complete ) and 0 restraints for refining 2590 atoms. Observations/parameters ratio is 0.47 ------------------------------------------------------ Starting model: R = 0.3345 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2799 (Rfree = 0.000) for 2590 atoms. Found 16 (19 requested) and removed 36 (9 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 3.38 3.29 Search for helices and strands: 0 residues in 0 chains, 2622 seeds are put forward NCS extension: 0 residues added, 2622 seeds are put forward Round 1: 151 peptides, 27 chains. Longest chain 13 peptides. Score 0.398 Round 2: 166 peptides, 19 chains. Longest chain 26 peptides. Score 0.612 Round 3: 189 peptides, 22 chains. Longest chain 26 peptides. Score 0.644 Round 4: 190 peptides, 19 chains. Longest chain 20 peptides. Score 0.691 Round 5: 199 peptides, 16 chains. Longest chain 40 peptides. Score 0.754 Taking the results from Round 5 Chains 16, Residues 183, Estimated correctness of the model 70.7 % 0 chains (0 residues) have been docked in sequence ------------------------------------------------------ 4909 reflections ( 99.47 % complete ) and 4527 restraints for refining 2107 atoms. 3811 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2884 (Rfree = 0.000) for 2107 atoms. Found 9 (15 requested) and removed 20 (7 requested) atoms. Cycle 2: After refmac, R = 0.2601 (Rfree = 0.000) for 2072 atoms. Found 7 (15 requested) and removed 36 (7 requested) atoms. Cycle 3: After refmac, R = 0.2353 (Rfree = 0.000) for 2028 atoms. Found 8 (14 requested) and removed 9 (7 requested) atoms. Cycle 4: After refmac, R = 0.2303 (Rfree = 0.000) for 2024 atoms. Found 5 (14 requested) and removed 8 (7 requested) atoms. Cycle 5: After refmac, R = 0.2245 (Rfree = 0.000) for 2016 atoms. Found 5 (14 requested) and removed 8 (7 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 3.42 3.33 Search for helices and strands: 0 residues in 0 chains, 2113 seeds are put forward NCS extension: 49 residues added (21 deleted due to clashes), 2162 seeds are put forward Round 1: 177 peptides, 22 chains. Longest chain 17 peptides. Score 0.603 Round 2: 199 peptides, 18 chains. Longest chain 35 peptides. Score 0.730 Round 3: 213 peptides, 14 chains. Longest chain 46 peptides. Score 0.807 Round 4: 198 peptides, 17 chains. Longest chain 46 peptides. Score 0.740 Round 5: 202 peptides, 18 chains. Longest chain 36 peptides. Score 0.737 Taking the results from Round 3 Chains 17, Residues 199, Estimated correctness of the model 81.2 % 3 chains (83 residues) have been docked in sequence Building loops using Loopy2018 17 chains (199 residues) following loop building 3 chains (83 residues) in sequence following loop building ------------------------------------------------------ 4909 reflections ( 99.47 % complete ) and 3601 restraints for refining 2109 atoms. 2500 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2603 (Rfree = 0.000) for 2109 atoms. Found 6 (13 requested) and removed 25 (7 requested) atoms. Cycle 7: After refmac, R = 0.2411 (Rfree = 0.000) for 2073 atoms. Found 8 (13 requested) and removed 11 (7 requested) atoms. Failed to save intermediate PDB Cycle 8: After refmac, R = 0.2314 (Rfree = 0.000) for 2060 atoms. Found 3 (13 requested) and removed 24 (7 requested) atoms. Failed to save intermediate PDB Cycle 9: After refmac, R = 0.2257 (Rfree = 0.000) for 2038 atoms. Found 5 (13 requested) and removed 8 (7 requested) atoms. Cycle 10: After refmac, R = 0.2172 (Rfree = 0.000) for 2033 atoms. Found 3 (12 requested) and removed 9 (7 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 3.35 3.26 Search for helices and strands: 0 residues in 0 chains, 2086 seeds are put forward NCS extension: 25 residues added (25 deleted due to clashes), 2111 seeds are put forward Round 1: 174 peptides, 21 chains. Longest chain 20 peptides. Score 0.608 Round 2: 195 peptides, 19 chains. Longest chain 21 peptides. Score 0.706 Round 3: 211 peptides, 19 chains. Longest chain 27 peptides. Score 0.748 Round 4: 213 peptides, 19 chains. Longest chain 39 peptides. Score 0.753 Round 5: 214 peptides, 20 chains. Longest chain 35 peptides. Score 0.744 Taking the results from Round 4 Chains 22, Residues 194, Estimated correctness of the model 70.5 % 2 chains (47 residues) have been docked in sequence Building loops using Loopy2018 22 chains (194 residues) following loop building 2 chains (47 residues) in sequence following loop building ------------------------------------------------------ 4909 reflections ( 99.47 % complete ) and 4043 restraints for refining 2109 atoms. 3113 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2463 (Rfree = 0.000) for 2109 atoms. Found 11 (12 requested) and removed 22 (7 requested) atoms. Failed to save intermediate PDB Cycle 12: After refmac, R = 0.2179 (Rfree = 0.000) for 2083 atoms. Found 8 (12 requested) and removed 12 (7 requested) atoms. Cycle 13: After refmac, R = 0.2144 (Rfree = 0.000) for 2073 atoms. Found 6 (11 requested) and removed 15 (7 requested) atoms. Failed to save intermediate PDB Cycle 14: After refmac, R = 0.2056 (Rfree = 0.000) for 2054 atoms. Found 3 (11 requested) and removed 9 (7 requested) atoms. Cycle 15: After refmac, R = 0.2000 (Rfree = 0.000) for 2042 atoms. Found 4 (11 requested) and removed 9 (7 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 3.36 3.27 Search for helices and strands: 0 residues in 0 chains, 2092 seeds are put forward NCS extension: 25 residues added (10 deleted due to clashes), 2117 seeds are put forward Round 1: 187 peptides, 26 chains. Longest chain 16 peptides. Score 0.573 Round 2: 205 peptides, 18 chains. Longest chain 46 peptides. Score 0.745 Round 3: 203 peptides, 19 chains. Longest chain 41 peptides. Score 0.728 Round 4: 203 peptides, 20 chains. Longest chain 29 peptides. Score 0.715 Round 5: 198 peptides, 22 chains. Longest chain 22 peptides. Score 0.673 Taking the results from Round 2 Chains 21, Residues 187, Estimated correctness of the model 68.7 % 2 chains (59 residues) have been docked in sequence Building loops using Loopy2018 21 chains (187 residues) following loop building 2 chains (59 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 4909 reflections ( 99.47 % complete ) and 3886 restraints for refining 2108 atoms. 2922 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2205 (Rfree = 0.000) for 2108 atoms. Found 7 (10 requested) and removed 18 (7 requested) atoms. Cycle 17: After refmac, R = 0.2073 (Rfree = 0.000) for 2091 atoms. Found 4 (10 requested) and removed 10 (7 requested) atoms. Failed to save intermediate PDB Cycle 18: After refmac, R = 0.2012 (Rfree = 0.000) for 2083 atoms. Found 5 (10 requested) and removed 11 (7 requested) atoms. Cycle 19: After refmac, R = 0.1976 (Rfree = 0.000) for 2076 atoms. Found 1 (10 requested) and removed 7 (7 requested) atoms. Cycle 20: After refmac, R = 0.1859 (Rfree = 0.000) for 2068 atoms. Found 4 (9 requested) and removed 14 (7 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.42 3.33 Search for helices and strands: 0 residues in 0 chains, 2095 seeds are put forward NCS extension: 42 residues added (18 deleted due to clashes), 2137 seeds are put forward Round 1: 175 peptides, 24 chains. Longest chain 17 peptides. Score 0.561 Round 2: 198 peptides, 21 chains. Longest chain 26 peptides. Score 0.687 Round 3: 188 peptides, 17 chains. Longest chain 48 peptides. Score 0.713 Round 4: 193 peptides, 19 chains. Longest chain 48 peptides. Score 0.700 Round 5: 192 peptides, 19 chains. Longest chain 43 peptides. Score 0.697 Taking the results from Round 3 Chains 19, Residues 171, Estimated correctness of the model 61.1 % 2 chains (63 residues) have been docked in sequence Building loops using Loopy2018 19 chains (171 residues) following loop building 2 chains (63 residues) in sequence following loop building ------------------------------------------------------ 4909 reflections ( 99.47 % complete ) and 3951 restraints for refining 2109 atoms. 3036 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2154 (Rfree = 0.000) for 2109 atoms. Found 4 (9 requested) and removed 18 (7 requested) atoms. Cycle 22: After refmac, R = 0.1976 (Rfree = 0.000) for 2088 atoms. Found 3 (9 requested) and removed 11 (7 requested) atoms. Failed to save intermediate PDB Cycle 23: After refmac, R = 0.2033 (Rfree = 0.000) for 2076 atoms. Found 7 (8 requested) and removed 14 (7 requested) atoms. Failed to save intermediate PDB Cycle 24: After refmac, R = 0.1942 (Rfree = 0.000) for 2065 atoms. Found 7 (8 requested) and removed 7 (7 requested) atoms. Cycle 25: After refmac, R = 0.1912 (Rfree = 0.000) for 2060 atoms. Found 4 (8 requested) and removed 8 (7 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 3.41 3.32 Search for helices and strands: 0 residues in 0 chains, 2100 seeds are put forward NCS extension: 35 residues added (12 deleted due to clashes), 2135 seeds are put forward Round 1: 177 peptides, 22 chains. Longest chain 17 peptides. Score 0.603 Round 2: 188 peptides, 19 chains. Longest chain 41 peptides. Score 0.685 Round 3: 189 peptides, 16 chains. Longest chain 42 peptides. Score 0.729 Round 4: 197 peptides, 17 chains. Longest chain 33 peptides. Score 0.737 Round 5: 185 peptides, 19 chains. Longest chain 27 peptides. Score 0.676 Taking the results from Round 4 Chains 20, Residues 180, Estimated correctness of the model 66.9 % 2 chains (33 residues) have been docked in sequence Building loops using Loopy2018 20 chains (180 residues) following loop building 2 chains (33 residues) in sequence following loop building ------------------------------------------------------ 4909 reflections ( 99.47 % complete ) and 4239 restraints for refining 2109 atoms. 3412 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2272 (Rfree = 0.000) for 2109 atoms. Found 7 (7 requested) and removed 12 (7 requested) atoms. Cycle 27: After refmac, R = 0.2129 (Rfree = 0.000) for 2097 atoms. Found 6 (7 requested) and removed 7 (7 requested) atoms. Cycle 28: After refmac, R = 0.2097 (Rfree = 0.000) for 2091 atoms. Found 2 (7 requested) and removed 10 (7 requested) atoms. Cycle 29: After refmac, R = 0.1935 (Rfree = 0.000) for 2080 atoms. Found 1 (7 requested) and removed 7 (7 requested) atoms. Cycle 30: After refmac, R = 0.1968 (Rfree = 0.000) for 2073 atoms. Found 2 (7 requested) and removed 7 (7 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.43 3.34 Search for helices and strands: 0 residues in 0 chains, 2117 seeds are put forward NCS extension: 29 residues added (6 deleted due to clashes), 2146 seeds are put forward Round 1: 173 peptides, 22 chains. Longest chain 21 peptides. Score 0.588 Round 2: 180 peptides, 18 chains. Longest chain 24 peptides. Score 0.675 Round 3: 189 peptides, 19 chains. Longest chain 24 peptides. Score 0.688 Round 4: 171 peptides, 21 chains. Longest chain 21 peptides. Score 0.597 Round 5: 179 peptides, 18 chains. Longest chain 26 peptides. Score 0.672 Taking the results from Round 3 Chains 22, Residues 170, Estimated correctness of the model 54.7 % 2 chains (32 residues) have been docked in sequence ------------------------------------------------------ 4909 reflections ( 99.47 % complete ) and 4325 restraints for refining 2109 atoms. 3536 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2334 (Rfree = 0.000) for 2109 atoms. Found 5 (7 requested) and removed 8 (7 requested) atoms. Cycle 32: After refmac, R = 0.2180 (Rfree = 0.000) for 2102 atoms. Found 2 (7 requested) and removed 8 (7 requested) atoms. Failed to save intermediate PDB Cycle 33: After refmac, R = 0.2217 (Rfree = 0.000) for 2093 atoms. Found 7 (7 requested) and removed 9 (7 requested) atoms. Cycle 34: After refmac, R = 0.2141 (Rfree = 0.000) for 2089 atoms. Found 2 (7 requested) and removed 8 (7 requested) atoms. Failed to save intermediate PDB Cycle 35: After refmac, R = 0.1998 (Rfree = 0.000) for 2082 atoms. Found 1 (7 requested) and removed 7 (7 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 3.46 3.37 Search for helices and strands: 0 residues in 0 chains, 2123 seeds are put forward NCS extension: 21 residues added (3 deleted due to clashes), 2144 seeds are put forward Round 1: 149 peptides, 20 chains. Longest chain 21 peptides. Score 0.528 Round 2: 164 peptides, 19 chains. Longest chain 20 peptides. Score 0.605 Round 3: 179 peptides, 19 chains. Longest chain 22 peptides. Score 0.657 Round 4: 181 peptides, 16 chains. Longest chain 28 peptides. Score 0.707 Round 5: 165 peptides, 21 chains. Longest chain 20 peptides. Score 0.574 Taking the results from Round 4 Chains 16, Residues 165, Estimated correctness of the model 59.6 % 1 chains (27 residues) have been docked in sequence ------------------------------------------------------ Failed to save intermediate PDB 4909 reflections ( 99.47 % complete ) and 4313 restraints for refining 2109 atoms. 3564 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2308 (Rfree = 0.000) for 2109 atoms. Found 7 (7 requested) and removed 9 (7 requested) atoms. Failed to save intermediate PDB Cycle 37: After refmac, R = 0.2126 (Rfree = 0.000) for 2098 atoms. Found 7 (7 requested) and removed 7 (7 requested) atoms. Cycle 38: After refmac, R = 0.2130 (Rfree = 0.000) for 2088 atoms. Found 7 (7 requested) and removed 7 (7 requested) atoms. Cycle 39: After refmac, R = 0.2099 (Rfree = 0.000) for 2086 atoms. Found 6 (7 requested) and removed 7 (7 requested) atoms. Cycle 40: After refmac, R = 0.2064 (Rfree = 0.000) for 2085 atoms. Found 4 (7 requested) and removed 7 (7 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.41 3.32 Search for helices and strands: 0 residues in 0 chains, 2140 seeds are put forward NCS extension: 27 residues added (4 deleted due to clashes), 2167 seeds are put forward Round 1: 154 peptides, 22 chains. Longest chain 17 peptides. Score 0.511 Round 2: 175 peptides, 19 chains. Longest chain 20 peptides. Score 0.644 Round 3: 171 peptides, 25 chains. Longest chain 17 peptides. Score 0.527 Round 4: 167 peptides, 23 chains. Longest chain 20 peptides. Score 0.547 Round 5: 167 peptides, 20 chains. Longest chain 20 peptides. Score 0.599 Taking the results from Round 2 Chains 20, Residues 156, Estimated correctness of the model 42.3 % 1 chains (9 residues) have been docked in sequence ------------------------------------------------------ Failed to save intermediate PDB 4909 reflections ( 99.47 % complete ) and 4645 restraints for refining 2109 atoms. 4012 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2204 (Rfree = 0.000) for 2109 atoms. Found 7 (7 requested) and removed 8 (7 requested) atoms. Cycle 42: After refmac, R = 0.2182 (Rfree = 0.000) for 2102 atoms. Found 7 (7 requested) and removed 8 (7 requested) atoms. Failed to save intermediate PDB Cycle 43: After refmac, R = 0.2171 (Rfree = 0.000) for 2095 atoms. Found 7 (7 requested) and removed 8 (7 requested) atoms. Cycle 44: After refmac, R = 0.2130 (Rfree = 0.000) for 2093 atoms. Found 7 (7 requested) and removed 7 (7 requested) atoms. Failed to save intermediate PDB Cycle 45: After refmac, R = 0.2096 (Rfree = 0.000) for 2088 atoms. Found 7 (7 requested) and removed 8 (7 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 3.41 3.32 Search for helices and strands: 0 residues in 0 chains, 2128 seeds are put forward NCS extension: 6 residues added (2 deleted due to clashes), 2134 seeds are put forward Round 1: 133 peptides, 19 chains. Longest chain 18 peptides. Score 0.478 Round 2: 157 peptides, 19 chains. Longest chain 20 peptides. Score 0.579 Round 3: 174 peptides, 22 chains. Longest chain 20 peptides. Score 0.591 Round 4: 178 peptides, 24 chains. Longest chain 19 peptides. Score 0.573 Round 5: 166 peptides, 22 chains. Longest chain 20 peptides. Score 0.561 Taking the results from Round 3 Last building cycle: Chain fragments will be rearranged Chains 22, Residues 152, Estimated correctness of the model 25.6 % 0 chains (0 residues) have been docked in sequence Sequence coverage is 0 % Consider running further cycles of model building using 2gnr-3_warpNtrace.pdb as input ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 4909 reflections ( 99.47 % complete ) and 4742 restraints for refining 2109 atoms. 4156 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2120 (Rfree = 0.000) for 2109 atoms. Found 0 (7 requested) and removed 7 (7 requested) atoms. Cycle 47: After refmac, R = 0.2074 (Rfree = 0.000) for 2094 atoms. Found 0 (7 requested) and removed 7 (7 requested) atoms. Cycle 48: After refmac, R = 0.2124 (Rfree = 0.000) for 2087 atoms. Found 0 (7 requested) and removed 7 (7 requested) atoms. Cycle 49: After refmac, R = 0.2081 (Rfree = 0.000) for 2075 atoms. Found 0 (7 requested) and removed 7 (7 requested) atoms. Writing output files ... Normal termination of warpNtrace Tue 25 Dec 20:15:46 GMT 2018 Job finished. TimeTaking 47.82