diff --git a/QA/tests/qmmm_rename/asa.pdb b/QA/tests/qmmm_rename/asa.pdb new file mode 100644 index 0000000000..0febb785ed --- /dev/null +++ b/QA/tests/qmmm_rename/asa.pdb @@ -0,0 +1,41 @@ +HEADER +TITLE +TITLE 2 +TITLE 3 +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.1, 25-OCT-1996 +CRYST1 23.686 23.686 23.686 90.00 90.00 90.00 +ATOM 1 N ALA 1 0.046 0.148 -5.010 0.00 N +ATOM 2 2H ALA 1 0.456 0.677 -5.763 0.00 H +ATOM 3 3H ALA 1 0.306 -0.847 -5.055 0.00 H +ATOM 4 4H ALA 1 -0.999 0.205 -5.050 0.00 H +ATOM 5 CA ALA 1 0.505 0.716 -3.732 0.00 C +ATOM 6 HA ALA 1 1.577 0.571 -3.636 0.00 H +ATOM 7 CB ALA 1 0.129 2.197 -3.681 0.00 C +ATOM 8 2HB ALA 1 0.453 2.654 -2.746 0.00 H +ATOM 9 3HB ALA 1 0.611 2.719 -4.509 0.00 H +ATOM 10 4HB ALA 1 -0.969 2.333 -3.780 0.00 H +ATOM 11 C ALA 1 -0.149 -0.033 -2.613 0.00 C +ATOM 12 O ALA 1 -0.997 -0.850 -2.942 0.00 O +ATOM 13 N SER 2 0.211 0.284 -1.377 0.00 N +ATOM 14 H SER 2 0.886 1.158 -1.257 0.00 H +ATOM 15 CA SER 2 -0.320 -0.351 -0.166 0.00 C +ATOM 16 HA SER 2 -1.405 -0.183 -0.132 0.00 H +ATOM 17 CB SER 2 -0.001 -1.879 -0.106 0.00 C +ATOM 18 2HB SER 2 1.092 -2.012 -0.038 0.00 H +ATOM 19 3HB SER 2 -0.469 -2.317 0.784 0.00 H +ATOM 20 OG SER 2 -0.452 -2.678 -1.192 0.00 O +ATOM 21 HG SER 2 -1.351 -2.421 -1.392 0.00 H +ATOM 22 C SER 2 0.252 0.338 1.076 0.00 C +ATOM 23 O SER 2 1.057 1.271 0.953 0.00 O +ATOM 24 N ALA 3 -0.157 -0.150 2.238 0.00 N +ATOM 25 H ALA 3 -0.841 -1.006 2.228 0.00 H +ATOM 26 CA ALA 3 0.267 0.382 3.528 0.00 C +ATOM 27 HA ALA 3 1.379 0.259 3.610 0.00 H +ATOM 28 CB ALA 3 -0.085 1.892 3.572 0.00 C +ATOM 29 2HB ALA 3 0.252 2.338 4.499 0.00 H +ATOM 30 3HB ALA 3 0.401 2.445 2.774 0.00 H +ATOM 31 4HB ALA 3 -1.167 2.029 3.465 0.00 H +ATOM 32 C ALA 3 -0.329 -0.406 4.703 0.00 C +ATOM 33 O ALA 3 -1.100 -1.361 4.450 0.00 O +ATOM 34 OXT ALA 3 0.025 -0.006 5.823 0.00 O +END diff --git a/QA/tests/qmmm_rename/asa.top b/QA/tests/qmmm_rename/asa.top new file mode 100644 index 0000000000..1277062d3b --- /dev/null +++ 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+1,2 @@ +C1 17 +OX 20 diff --git a/QA/tests/qmmm_rename/qmmm b/QA/tests/qmmm_rename/qmmm new file mode 100644 index 0000000000..e69de29bb2 diff --git a/QA/tests/qmmm_rename/qmmm_rename.nw b/QA/tests/qmmm_rename/qmmm_rename.nw new file mode 100644 index 0000000000..c32be6631d --- /dev/null +++ b/QA/tests/qmmm_rename/qmmm_rename.nw @@ -0,0 +1,58 @@ +echo +memory total 800 Mb + +start asa + +#prepare +# system asa_ref +# source asa.pdb +# new_top new_seq +# new_rst +# modify atom 2:_CB quantum +# modify atom 2:2HB quantum +# modify atom 2:3HB quantum +# modify atom 2:_OG quantum +# modify atom 2:_HG quantum +# center +# orient +# solvate +# fix segments beyond 0.5 2:_OG +# update lists +# ignore +# write asa_ref.rst +# write asa_ref.pdb # Write out PDB file to check structure +#end +#task prepare +# + +#---------------------------------------- +# this can be replaced by +# task shell "cp asa_ref.rst asa_qmmm.rst" +#----------------------------------------- +prepare +read asa_ref.rst +write asa_qmmm.rst +end +task prepare + +md + system asa_qmmm + cells 2 2 2 +end + +basis "ao basis" + * library "6-31G*" + C1 library "6-311++G**" +end + +dft + print low + iterations 500 +end + +qmmm +rename name.dat +end + +task qmmm dft energy + diff --git a/QA/tests/qmmm_rename/qmmm_rename.out b/QA/tests/qmmm_rename/qmmm_rename.out new file mode 100644 index 0000000000..966f74794c --- /dev/null +++ b/QA/tests/qmmm_rename/qmmm_rename.out @@ -0,0 +1,530 @@ +refund: UserID = marat +refund: SLURM Job ID = 1033237 +refund: Number of nodes = 4 +refund: Number of cores per node = 16 +refund: Number of cores = 64 +refund: Amount of time requested = 30 +refund: Directory = /home/marat/codes/nwchem-dev/QA/tests/qmmm_rename-save + +Processor list + +g[0-3] + + argument 1 = /home/marat/codes/nwchem-dev/QA/tests/qmmm_rename-save/qmmm_opt0.nw + + + +============================== echo of input deck ============================== +echo +memory total 800 Mb + +start asa + +#prepare +# system asa_ref +# source asa.pdb +# new_top new_seq +# new_rst +# modify atom 2:_CB quantum +# modify atom 2:2HB quantum +# modify atom 2:3HB quantum +# modify atom 2:_OG quantum +# modify atom 2:_HG quantum +# center +# orient +# solvate +# fix segments beyond 0.5 2:_OG +# update lists +# ignore +# write asa_ref.rst +# write asa_ref.pdb # Write out PDB file to check structure +#end +#task prepare +# + +#---------------------------------------- +# this can be replaced by +# task shell "cp asa_ref.rst asa_qmmm.rst" +#----------------------------------------- +prepare +read asa_ref.rst +write asa_qmmm.rst +end +task prepare + +md + system asa_qmmm + cells 2 2 2 +end + +basis "ao basis" + * library "6-31G*" + C1 library "6-311++G**" +end + +dft + print low + iterations 500 +end + +qmmm +rename name.dat +end + +task qmmm dft energy + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = g0 + program = /scratch/nwchem + date = Thu Feb 6 15:11:07 2014 + + compiled = Thu_Feb_06_15:10:30_2014 + source = /home/marat/codes/nwchem-dev + nwchem branch = Development + nwchem revision = 25198 + ga revision = 10467 + input = /home/marat/codes/nwchem-dev/QA/tests/qmmm_rename-save/qmmm_opt0.nw + prefix = asa. + data base = ./asa.db + status = startup + nproc = 64 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214401 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857602 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Prepare Module + -------------- + + Force field amber + + + Directories used for fragment and segment files + + /home/marat/codes/nwchem/src/data/amber_s/ + /home/marat/codes/nwchem/src/data/amber_q/ + /home/marat/codes/nwchem/src/data/amber_x/ + /home/marat/codes/nwchem/src/data/amber_u/ + ./ + + Parameter files used to resolve force field parameters + + /home/marat/codes/nwchem/src/data/amber_s/amber.par + /home/marat/codes/nwchem/src/data/amber_q/amber.par + /home/marat/codes/nwchem/src/data/amber_x/amber.par + /home/marat/codes/nwchem/src/data/amber_u/amber.par + ./amber.par + Using existing topology asa.top + Topology asa.top + + Restart generation using command file directives + + Read restart asa_ref.rst + + + Created restart asa_qmmm.rst + + + Task times cpu: 0.0s wall: 0.0s + + + NWChem Input Module + ------------------- + + + library name resolved from: environment + library file name is: < + /home/scicons/felicia/apps/nwchem/nwchem-6.3/src/basis/libraries/> + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C1 6-311++G** 10 23 5s4p1d + * 6-31G* on all atoms + + + in qmmm_input: + out of qmmm_input: + **************************************************** + * NWChem QM/MM Interface Module * + * * + * Developed Marat Valiev 2004 * + **************************************************** + QM/MM Interface Parameters + -------------------------- + operation task:operation energy + reference energy qmmm:uqmatm 0.000000 <--- Warning zero value is not advisable !!! + bqzone radius qmmm:bqzone 9.000000 + excluded bq's qmmm:bq_exclude none + link atom type qmmm:linkatm hydrogens + optimization method qmmm:optimization bfgs + ecp on link atoms qmmm:link_ecp auto + interface api qmmm:interface qm + ------------------------------------------------------ + + + number of quantum atoms 5 + Total number of Bq charges 362 + Number of solute Bq charges 29 + Number of solvent Bq charges 333 + Total Bq charge: -5.500000000000038E-002 + Loading custom atom names from name.dat + ---------------------------------------- + 6 + + C1 0.886894 1.685381 -0.084112 17 + H 1.896658 1.241348 -0.097263 18 + H 0.702993 2.180159 -1.045539 19 + OX 0.904933 2.735151 0.874459 20 + H 0.000000 2.992744 1.044729 21 + H_L 0.143504 0.878161 0.065495 15 + Total number of active Bq charges 41 + frozen_density,esp F F + Loading custom atom names from name.dat + ---------------------------------------- + 6 + + C1 0.886894 1.685381 -0.084112 17 + H 1.896658 1.241348 -0.097263 18 + H 0.702993 2.180159 -1.045539 19 + OX 0.904933 2.735151 0.874459 20 + H 0.000000 2.992744 1.044729 21 + H_L 0.143504 0.878161 0.065495 15 + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C1 (Carbon) + ----------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.56324000E+03 0.001967 + 1 S 6.82024000E+02 0.015231 + 1 S 1.54973000E+02 0.076127 + 1 S 4.44553000E+01 0.260801 + 1 S 1.30290000E+01 0.616462 + 1 S 1.82773000E+00 0.221006 + + 2 S 2.09642000E+01 0.114660 + 2 S 4.80331000E+00 0.919999 + 2 S 1.45933000E+00 -0.003031 + + 3 P 2.09642000E+01 0.040249 + 3 P 4.80331000E+00 0.237594 + 3 P 1.45933000E+00 0.815854 + + 4 S 4.83456000E-01 1.000000 + + 5 P 4.83456000E-01 1.000000 + + 6 S 1.45585000E-01 1.000000 + + 7 P 1.45585000E-01 1.000000 + + 8 S 4.38000000E-02 1.000000 + + 9 P 4.38000000E-02 1.000000 + + 10 D 6.26000000E-01 1.000000 + + 11 S 3.04752490E+03 0.001835 + 11 S 4.57369510E+02 0.014037 + 11 S 1.03948690E+02 0.068843 + 11 S 2.92101550E+01 0.232184 + 11 S 9.28666300E+00 0.467941 + 11 S 3.16392700E+00 0.362312 + + 12 S 7.86827240E+00 -0.119332 + 12 S 1.88128850E+00 -0.160854 + 12 S 5.44249300E-01 1.143456 + + 13 P 7.86827240E+00 0.068999 + 13 P 1.88128850E+00 0.316424 + 13 P 5.44249300E-01 0.744308 + + 14 S 1.68714400E-01 1.000000 + + 15 P 1.68714400E-01 1.000000 + + 16 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + OX (Oxygen) + ----------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + H_L (Hydrogen) + -------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C1 modified:6-311++G** 16 38 8s6p2d + H 6-31G* 2 2 2s + OX 6-31G* 6 15 3s2p1d + H_L 6-31G* 2 2 2s + + + + Caching 1-el integrals + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + + WARNING : Found 1 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 5.82525E-06 + Largest S eigenvalue : 5.82525E-06 + + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Resetting Diis + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + + + Total DFT energy = -114.795251273854 + One electron energy = -236.916526521550 + Coulomb energy = 96.229051732272 + Exchange-Corr. energy = -14.506596776394 + Nuclear repulsion energy = 40.398820291818 + + Numeric. integr. density = 18.000000044681 + + Total iterative time = 0.8s + + + Nuclear repulsion energy = 40.2316466749587 + Bq nuclear interaction energy = 0.167173616859156 + Bq nuclear interaction energy = 0.167173616859154 +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -114.795251274 (-.301395E+06 kjoule/mol) + quantum energy adjusted -114.795251274 (-.301395E+06 kjoule/mol) + quantum energy internal -114.783648488 (-.301364E+06 kjoule/mol) + Bq-nuclear energy 0.167173617 (0.438914E+03 kjoule/mol) + Bq-electron energy -0.178776403 (-.469377E+03 kjoule/mol) + classical energy 0.735231966 (0.193035E+04 kjoule/mol) + total qmmm energy -114.060019308 (-.299465E+06 kjoule/mol) +------------------------------------------------------------------------ + + + Task times cpu: 1.2s wall: 13.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 297 297 2716 1474 490 0 0 44 +number of processes/call 3.66e+00 1.76e+00 7.56e+00 0.00e+00 0.00e+00 +bytes total: 1.37e+07 3.57e+06 5.10e+06 0.00e+00 0.00e+00 3.52e+02 +bytes remote: 8.10e+06 1.08e+06 3.54e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 466768 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 59 131 + current total bytes 0 0 + maximum total bytes 210956936 393755376 + maximum total K-bytes 210957 393756 + maximum total M-bytes 211 394 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z. Zhang. + + Total times cpu: 1.7s wall: 21.4s