diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 7d1f1a417b..a4fc5b7b4f 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -111,6 +111,7 @@ src/exceptions.h @rbberger src/fix_nh.* @athomps src/info.* @akohlmey @rbberger src/timer.* @akohlmey +src/min* @sjplimp @stanmoore1 # tools tools/msi2lmp/* @akohlmey diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 5a67c547df..3ff672a05d 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -68,7 +68,8 @@ How quickly your contribution will be integrated depends largely on how much eff Here is a checklist of steps you need to follow to submit a single file or user package for our consideration. Following these steps will save both you and us time. See existing files in packages in the source directory for examples. If you are uncertain, please ask on the lammps-users mailing list. * All source files you provide must compile with the most current version of LAMMPS with multiple configurations. In particular you need to test compiling LAMMPS from scratch with `-DLAMMPS_BIGBIG` set in addition to the default `-DLAMMPS_SMALLBIG` setting. Your code will need to work correctly in serial and in parallel using MPI. -* For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no lines over 80 characters. I/O is done via the C-style stdio library, style class header files should not import any system headers outside of , STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. There MUST NOT be any "using namespace XXX;" statements in headers. In the implementation file (.cpp) system includes should be placed in angular brackets (<>) and for c-library functions the C++ style header files should be included ( instead of , or instead of ). This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages. +* For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no lines over 80 characters. I/O is done via the C-style stdio library, style class header files should not import any system headers, STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. There MUST NOT be any "using namespace XXX;" statements in headers. In the implementation file (.cpp) system includes should be placed in angular brackets (<>) and for c-library functions the C++ style header files should be included ( instead of , or instead of ). This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages. +* Source, style name, and documentation file should follow the following naming convention: style names should be lowercase and words separated by a forward slash; for a new fix style 'foo/bar', the class should be named FixFooBar, the name of the source files should be 'fix_foo_bar.h' and 'fix_foo_bar.cpp' and the corresponding documentation should be in a file 'fix_foo_bar.txt'. * If you want your contribution to be added as a user-contributed feature, and it is a single file (actually a `.cpp` and `.h` file) it can be rapidly added to the USER-MISC directory. Include the one-line entry to add to the USER-MISC/README file in that directory, along with the 2 source files. You can do this multiple times if you wish to contribute several individual features. * If you want your contribution to be added as a user-contribution and it is several related features, it is probably best to make it a user package directory with a name like USER-FOO. In addition to your new files, the directory should contain a README text file. The README should contain your name and contact information and a brief description of what your new package does. If your files depend on other LAMMPS style files also being installed (e.g. because your file is a derived class from the other LAMMPS class), then an Install.sh file is also needed to check for those dependencies. See other README and Install.sh files in other USER directories as examples. Send us a tarball of this USER-FOO directory. * Your new source files need to have the LAMMPS copyright, GPL notice, and your name and email address at the top, like other user-contributed LAMMPS source files. They need to create a class that is inside the LAMMPS namespace. If the file is for one of the USER packages, including USER-MISC, then we are not as picky about the coding style (see above). I.e. the files do not need to be in the same stylistic format and syntax as other LAMMPS files, though that would be nice for developers as well as users who try to read your code. diff --git a/bench/POTENTIALS/CH.airebo b/bench/POTENTIALS/CH.airebo deleted file mode 100644 index 3be02a9d8c..0000000000 --- a/bench/POTENTIALS/CH.airebo +++ /dev/null @@ -1,37592 +0,0 @@ -# AI-REBO Brenner/Stuart potential -# need to cite the appropriate papers here - -1.7 rcmin_CC -1.3 rcmin_CH -1.1 rcmin_HH -2.0 rcmax_CC -1.8 rcmax_CH -1.7 rcmax_HH -2.0 rcmaxp_CC -1.6 rcmaxp_CH -1.7 rcmaxp_HH -0.1 smin -2.0 Nmin -3.0 Nmax -3.2 NCmin -3.7 NCmax -0.31346 Q_CC -0.340776 Q_CH -0.370471 Q_HH -4.7465391 alpha_CC -4.1025498 alpha_CH -3.5362986 alpha_HH -10953.544 A_CC -149.94099 A_CH -32.817356 A_HH -12388.792 BIJc_CC1 -17.567065 BIJc_CC2 -30.714932 BIJc_CC3 -32.355187 BIJc_CH1 -0.0 BIJc_CH2 -0.0 BIJc_CH3 -29.632593 BIJc_HH1 -0.0 BIJc_HH2 -0.0 BIJc_HH3 -4.7204523 Beta_CC1 -1.4332132 Beta_CC2 -1.3826913 Beta_CC3 -1.4344581 Beta_CH1 -0.0 Beta_CH2 -0.0 Beta_CH3 -1.7158922 Beta_HH1 -0.0 Beta_HH2 -0.0 Beta_HH3 -0.0 rho_CC -1.09 rho_CH -0.7415887 rho_HH -3.4 rcLJmin_CC -3.025 rcLJmin_CH -2.65 rcLJmin_HH -3.816370964 rcLJmax_CC -3.395447696 rcLJmax_CH -2.974524428 rcLJmax_HH -0.77 bLJmin_CC -0.75 bLJmin_CH -0.32 bLJmin_HH -0.81 bLJmax_CC -0.9 bLJmax_CH -0.42 bLJmax_HH -0.00284 epsilon_CC -0.0020639767 epsilon_CH -0.0015 epsilon_HH -3.4 sigma_CC -3.025 sigma_CH -2.65 sigma_HH -0.3079 epsilonT_CCCC -0.1787 epsilonT_CCCH -0.125 epsilonT_HCCH - -# gC1 and gC2 - -5 --1.0 --0.6666666667 --0.5 --0.3333333333 -1.0 - - 0.2816950000 - 1.0627430000 - 2.1363075000 - 2.5334145000 - 1.5544035000 - 0.3862485000 - 0.2827390000 - 1.0718770000 - 2.1681365000 - 2.5885710000 - 1.6019100000 - 0.4025160000 - 0.6900250000 - 5.4601600000 - 23.0108000000 - 54.9086400000 - 68.6124000000 - 34.7051520000 - 0.2718560918 - 0.4892740137 - -0.4328177539 - -0.5616817383 - 1.2708702246 - -0.0375008379 - - 0.2816950000 - 1.0627430000 - 2.1363075000 - 2.5334145000 - 1.5544035000 - 0.3862485000 - 0.2827390000 - 1.0718770000 - 2.1681365000 - 2.5885710000 - 1.6019100000 - 0.4025160000 - 0.6900250000 - 5.4601600000 - 23.0108000000 - 54.9086400000 - 68.6124000000 - 34.7051520000 - 0.3754514434 - 1.4072691309 - 2.2551320117 - 2.0288747461 - 1.4269207324 - 0.5063519355 - -# gH - -4 --1.0 --0.8333333333 --0.5 -1.0 - - 270.4568000026 - 1549.6358000143 - 3781.7719000316 - 4582.1544000348 - 2721.4308000191 - 630.6336000042 - 16.9534406250 - -21.0823875000 - -102.4683000000 - -210.6432299999 - -229.8471299999 - -94.9946400000 - 19.0650249321 - 2.0177562840 - -2.5664219198 - 3.2913322346 - -2.6535615062 - 0.8376699753 - -# pCC - -4 -0.0 -4.0 -0.0 -4.0 - - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - -0.0986400000 - 0.0657600000 - 0.0000000000 - 0.0000000000 - 0.0657600000 - -0.0438400000 - -0.0025000000 - 0.0060000000 - -0.0045000000 - 0.0010000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.2339100000 - -0.6402960000 - 0.4802220000 - -0.1067160000 - -0.1559400000 - 0.4268640000 - -0.3201480000 - 0.0711440000 - 0.4650000000 - -0.5985000000 - 0.2493750000 - -0.0332500000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - -1.9074060000 - 2.4787080000 - -1.0327950000 - 0.1377060000 - 1.2716040000 - -1.6524720000 - 0.6885300000 - -0.0918040000 - -1.2900000000 - 1.1610000000 - -0.3386250000 - 0.0322500000 - 0.0000000000 - 0.0000000000 - 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1.8235680000 - 48.6284800000 - -43.7656320000 - 12.7649760000 - -1.2157120000 - -0.6502100000 - 0.0000000000 - -1.0558290000 - 0.7038860000 - 1.5845040000 - 0.0000000000 - 1.5611040000 - -1.0407360000 - -1.1883780000 - 0.0000000000 - -1.1708280000 - 0.7805520000 - 0.2640840000 - 0.0000000000 - 0.2601840000 - -0.1734560000 - 9.9867120000 - -26.3732760000 - 19.7799570000 - -4.3955460000 - -26.3537880000 - 68.3007840000 - -51.2255880000 - 11.3834640000 - 19.7653410000 - -51.2255880000 - 38.4191910000 - -8.5375980000 - -4.3922980000 - 11.3834640000 - -8.5375980000 - 1.8972440000 - -32.2817400000 - 43.0423200000 - -17.9343000000 - 2.3912400000 - 96.8452200000 - -129.1269600000 - 53.8029000000 - -7.1737200000 - -72.6339150000 - 96.8452200000 - -40.3521750000 - 5.3802900000 - 16.1408700000 - -21.5211600000 - 8.9671500000 - -1.1956200000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 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5.6800473044990030e-03 5.5759556638887986e-03 5.4736548753111791e-03 5.3731128660109428e-03 5.2742983838981461e-03 - 5.1771809583849582e-03 5.0817308639591330e-03 4.9879190862693046e-03 4.8957172905357560e-03 4.8050977921015592e-03 - 4.7160335289582467e-03 4.6284980360953021e-03 4.5424654215287241e-03 4.4579103438822931e-03 4.3748079913988880e-03 - 4.2931340622749670e-03 4.2128647462132407e-03 4.1339767071033873e-03 4.0564470667446839e-03 3.9802533895282599e-03 - 3.9053736680121076e-03 3.8317863093158128e-03 3.7594701222811860e-03 3.6884043053326127e-03 3.6185684349951674e-03 - 3.5499424550168301e-03 3.4825066660512660e-03 3.4162417158645347e-03 3.3511285900229004e-03 3.2871486030347646e-03 - 3.2242833899080170e-03 3.1625148980992668e-03 3.1018253798278661e-03 3.0421973847258310e-03 2.9836137528083811e-03 - 2.9260576077371064e-03 2.8695123503632708e-03 2.8139616525287708e-03 2.7593894511106498e-03 2.7057799422959966e-03 - 2.6531175760685227e-03 2.6013870509009052e-03 2.5505733086344240e-03 2.5006615295404683e-03 2.4516371275501436e-03 - 2.4034857456453340e-03 2.3561932514012535e-03 2.3097457326723414e-03 2.2641294934160616e-03 2.2193310496436136e-03 - 2.1753371254977782e-03 2.1321346494441173e-03 2.0897107505768314e-03 2.0480527550303662e-03 2.0071481824917164e-03 - 1.9669847428123305e-03 1.9275503327108034e-03 1.8888330325659355e-03 1.8508211032951805e-03 1.8135029833145980e-03 - 1.7768672855772646e-03 1.7409027946878666e-03 1.7055984640891586e-03 1.6709434133182904e-03 1.6369269253308227e-03 - 1.6035384438881917e-03 1.5707675710093030e-03 1.5386040644797400e-03 1.5070378354209296e-03 1.4760589459142243e-03 - 1.4456576066784674e-03 1.4158241748004133e-03 1.3865491515145517e-03 1.3578231800324136e-03 1.3296370434173130e-03 - 1.3019816625059188e-03 1.2748480938728074e-03 1.2482275278369870e-03 1.2221112865106742e-03 1.1964908218862064e-03 - 1.1713577139624703e-03 1.1467036689077198e-03 1.1225205172586891e-03 1.0988002121543120e-03 1.0755348276031765e-03 - 1.0527165567835728e-03 1.0303377103750150e-03 1.0083907149206553e-03 9.8686811121878604e-04 9.6576255274356815e-04 - 9.4506680409354657e-04 9.2477373946662708e-04 9.0487634116191706e-04 8.8536769810608137e-04 8.6624100440530968e-04 - 8.4748955791986991e-04 8.2910675886310736e-04 8.1108610842155551e-04 7.9342120739794852e-04 7.7610575487466887e-04 - 7.5913354689786591e-04 7.4249847518158968e-04 7.2619452583109687e-04 7.1021577808524222e-04 6.9455640307671332e-04 - 6.7921066261025093e-04 6.6417290795844214e-04 6.4943757867335500e-04 6.3499920141575628e-04 6.2085238879914031e-04 - 6.0699183824991856e-04 5.9341233088238896e-04 5.8010873038847818e-04 5.6707598194186137e-04 5.5430911111587280e-04 - 5.4180322281523891e-04 5.2955350022104025e-04 5.1755520374872563e-04 5.0580367001857793e-04 4.9429431083891986e-04 - 4.8302261220136561e-04 4.7198413328763435e-04 4.6117450548847222e-04 4.5058943143359842e-04 4.4022468403297037e-04 - 4.3007610552883886e-04 4.2013960655883260e-04 4.1041116522908330e-04 4.0088682619821882e-04 3.9156269977118005e-04 - 3.8243496100300207e-04 3.7349984881274514e-04 3.6475366510662147e-04 3.5619277391102898e-04 3.4781360051482253e-04 - 3.3961263062063513e-04 3.3158640950565685e-04 3.2373154119109092e-04 3.1604468762060252e-04 3.0852256784754707e-04 - 3.0116195723081836e-04 2.9395968663908575e-04 2.8691264166377101e-04 2.8001776184017647e-04 2.7327203987681688e-04 - 2.6667252089326854e-04 2.6021630166557681e-04 2.5390052988028163e-04 2.4772240339593181e-04 2.4167916951265550e-04 - 2.3576812424967210e-04 2.2998661163024531e-04 2.2433202297460642e-04 2.1880179620031078e-04 2.1339341513026532e-04 - 2.0810440880823181e-04 2.0293235082175821e-04 1.9787485863260665e-04 1.9292959291436311e-04 1.8809425689761319e-04 - 1.8336659572205580e-04 1.7874439579616125e-04 1.7422548416372047e-04 1.6980772787763936e-04 1.6548903338088530e-04 - 1.6126734589430591e-04 1.5714064881157744e-04 1.5310696310104604e-04 1.4916434671449329e-04 1.4531089400280153e-04 - 1.4154473513841234e-04 1.3786403554466153e-04 1.3426699533172857e-04 1.3075184873951283e-04 1.2731686358694039e-04 - 1.2396034072819674e-04 1.2068061351527565e-04 1.1747604726729168e-04 1.1434503874632306e-04 1.1128601563955686e-04 - 1.0829743604811193e-04 1.0537778798212988e-04 1.0252558886227753e-04 9.9739385027582898e-05 9.7017751249615057e-05 - 9.4359290252773662e-05 9.1762632240957511e-05 8.9226434430383569e-05 8.6749380588361721e-05 8.4330180578390864e-05 - 8.1967569911181246e-05 7.9660309301724484e-05 7.7407184232279429e-05 7.5207004521348451e-05 7.3058603898526649e-05 - 7.0960839585107720e-05 6.8912591880629977e-05 6.6912763755002085e-05 6.4960280446513426e-05 6.3054089065330086e-05 - 6.1193158202771814e-05 5.9376477546041213e-05 5.7603057498502742e-05 5.5871928805544500e-05 5.4182142185708361e-05 - 5.2532767967318744e-05 5.0922895730446966e-05 4.9351633954125953e-05 4.7818109668823321e-05 4.6321468114150300e-05 - 4.4860872401664663e-05 4.3435503182825573e-05 4.2044558321957873e-05 4.0687252574273750e-05 3.9362817268785450e-05 - 3.8070499996214428e-05 3.6809564301621984e-05 3.5579289382025496e-05 3.4378969788611451e-05 3.3207915133769052e-05 - 3.2065449802711312e-05 3.0950912669766876e-05 2.9863656819185611e-05 2.8803049270468119e-05 2.7768470708167169e-05 - 2.6759315216115260e-05 2.5774990015931323e-05 2.4814915209964844e-05 2.3878523528387922e-05 2.2965260080560611e-05 - 2.2074582110528148e-05 2.1205958756658535e-05 2.0358870815317476e-05 1.9532810508535560e-05 1.8727281255713447e-05 - 1.7941797449145505e-05 1.7175884233475961e-05 1.6429077288930018e-05 1.5700922618341645e-05 1.4990976337865471e-05 - 1.4298804471386687e-05 1.3623982748522034e-05 1.2966096406226424e-05 1.2324739993882115e-05 1.1699517181902770e-05 - 1.1090040573734860e-05 1.0495931521266495e-05 9.9168199435395021e-06 9.3523441487842465e-06 8.8021506596591475e-06 - 8.2658940417265321e-06 7.7432367350197678e-06 7.2338488887770244e-06 6.7374081991923703e-06 6.2535997501888662e-06 - 5.7821158571569505e-06 5.3226559136389283e-06 4.8749262408651290e-06 4.4386399401326240e-06 4.0135167480073166e-06 - 3.5992828942305738e-06 3.1956709623667747e-06 2.8024197531120341e-06 2.4192741502208947e-06 2.0459849890155880e-06 - 1.6823089274468580e-06 1.3280083196495871e-06 9.8285109196557868e-07 6.4661062138351467e-07 3.1906561636122974e-07 - 0. 0. 0. 0. 0. - - diff --git a/bench/POTENTIALS/Cu_u3.eam b/bench/POTENTIALS/Cu_u3.eam new file mode 120000 index 0000000000..892d592f81 --- /dev/null +++ b/bench/POTENTIALS/Cu_u3.eam @@ -0,0 +1 @@ +../../potentials/Cu_u3.eam \ No newline at end of file diff --git a/bench/POTENTIALS/Ni.adp b/bench/POTENTIALS/Ni.adp deleted file mode 100644 index 7cc301c678..0000000000 --- a/bench/POTENTIALS/Ni.adp +++ /dev/null @@ -1,43007 +0,0 @@ -Nickel ADP potential: Mishin et al. Acta Mater 2005 pp 4029 -Data below r=1.5 A is extrapolated -F(rho) data not extrapolated -1 Ni -3001 9.7054386687161695E-04 10000 5.1685168516851690E-04 5.1680000000000001E+00 -28 58.690000 3.520000 bcc -0.0000000000000000E+00 --3.0290737299999999E-02 --5.0634721479999999E-02 --6.9797312240000006E-02 --8.8564051170000005E-02 --1.0717802630000001E-01 --1.2573466940000000E-01 --1.4427463460000001E-01 --1.6281478960000001E-01 --1.8136070720000000E-01 --1.9991233659999999E-01 --2.1846679510000000E-01 --2.3701981929999999E-01 --2.5556654820000002E-01 --2.7410195389999997E-01 --2.9262107840000001E-01 --3.1111916309999998E-01 --3.2959171329999998E-01 --3.4803452779999999E-01 --3.6644370580000002E-01 --3.8481564250000000E-01 --4.0314701679999998E-01 --4.2143477629999998E-01 --4.3967611990000000E-01 --4.5786848019999998E-01 --4.7600950640000000E-01 --4.9409704809999999E-01 --5.1212913940000004E-01 --5.3010398489999999E-01 --5.4801994549999999E-01 --5.6587552679999997E-01 --5.8366936719999996E-01 --6.0140022810000004E-01 --6.1906698350000000E-01 --6.3666861190000001E-01 --6.5420418790000001E-01 --6.7167287529999997E-01 --6.8907391990000000E-01 --7.0640664360000005E-01 --7.2367043900000005E-01 --7.4086476369999998E-01 --7.5798913580000005E-01 --7.7504312980000001E-01 --7.9202637200000003E-01 --8.0893853729999998E-01 --8.2577934590000002E-01 --8.4254855930000006E-01 --8.5924597840000005E-01 --8.7587144029999997E-01 --8.9242481610000002E-01 --9.0890600820000000E-01 --9.2531494839999995E-01 --9.4165159590000003E-01 --9.5791593580000001E-01 --9.7410797689999995E-01 --9.9022775019999998E-01 --1.0062753080000000E+00 --1.0222507210000000E+00 --1.0381540800000000E+00 --1.0539854900000001E+00 --1.0697450749999999E+00 --1.0854329720000000E+00 --1.1010493330000000E+00 --1.1165943210000000E+00 --1.1320681130000001E+00 --1.1474708970000000E+00 --1.1628028710000000E+00 --1.1780642440000000E+00 --1.1932552329999999E+00 --1.2083760649999999E+00 --1.2234269739999999E+00 --1.2384082009999999E+00 --1.2533199970000000E+00 --1.2681626150000000E+00 --1.2829363170000001E+00 --1.2976413720000000E+00 --1.3122780510000001E+00 --1.3268466230000000E+00 --1.3413473300000001E+00 --1.3557803710000000E+00 --1.3701459140000001E+00 --1.3844440910000000E+00 --1.3986750180000000E+00 --1.4128387830000000E+00 --1.4269354599999999E+00 --1.4409651070000000E+00 --1.4549277709999999E+00 --1.4688234890000000E+00 --1.4826522929999999E+00 --1.4964142090000001E+00 --1.5101092580000000E+00 --1.5237374640000001E+00 --1.5372988460000001E+00 --1.5507934280000000E+00 --1.5642212350000000E+00 --1.5775822930000001E+00 --1.5908766360000000E+00 --1.6041043010000000E+00 --1.6172653290000001E+00 --1.6303597679999999E+00 --1.6433876740000000E+00 --1.6563491070000000E+00 --1.6692441370000000E+00 --1.6820728410000001E+00 --1.6948353009999999E+00 --1.7075316100000000E+00 --1.7201618670000001E+00 --1.7327261800000000E+00 --1.7452246659999999E+00 --1.7576574469999999E+00 --1.7700246570000000E+00 --1.7823264360000000E+00 --1.7945629320000001E+00 --1.8067343020000000E+00 --1.8188407110000000E+00 --1.8308823310000000E+00 --1.8428593400000000E+00 --1.8547719279999999E+00 --1.8666202890000001E+00 --1.8784046260000000E+00 --1.8901251480000001E+00 --1.9017820710000000E+00 --1.9133756200000001E+00 --1.9249060240000000E+00 --1.9363735179999999E+00 --1.9477783479999999E+00 --1.9591207589999999E+00 --1.9704010100000000E+00 --1.9816193580000001E+00 --1.9927760720000001E+00 --2.0038714230000001E+00 --2.0149056879999998E+00 --2.0258791480000000E+00 --2.0367920900000001E+00 --2.0476448060000001E+00 --2.0584375929999998E+00 --2.0691707490000000E+00 --2.0798445810000001E+00 --2.0904593960000000E+00 --2.1010155089999998E+00 --2.1115132330000002E+00 --2.1219528880000000E+00 --2.1323347990000001E+00 --2.1426592900000001E+00 --2.1529266909999998E+00 --2.1631373350000000E+00 --2.1732915560000001E+00 --2.1833896920000000E+00 --2.1934320820000002E+00 --2.2034190680000001E+00 --2.2133509960000000E+00 --2.2232282099999998E+00 --2.2330510609999998E+00 --2.2428198970000000E+00 --2.2525350720000001E+00 --2.2621969370000001E+00 --2.2718058490000002E+00 --2.2813621629999998E+00 --2.2908662350000002E+00 --2.3003184260000000E+00 --2.3097190940000001E+00 --2.3190685990000000E+00 --2.3283673029999998E+00 --2.3376155679999999E+00 --2.3468137560000000E+00 --2.3559622290000002E+00 --2.3650613510000000E+00 --2.3741114859999999E+00 --2.3831129970000000E+00 --2.3920662490000000E+00 --2.4009716060000001E+00 --2.4098294320000000E+00 --2.4186400920000000E+00 --2.4274039470000002E+00 --2.4361213639999999E+00 --2.4447927049999998E+00 --2.4534183340000002E+00 --2.4619986130000000E+00 --2.4705339039999998E+00 --2.4790245700000000E+00 --2.4874709710000000E+00 --2.4958734690000002E+00 --2.5042324219999998E+00 --2.5125481900000000E+00 --2.5208211309999999E+00 --2.5290516030000001E+00 --2.5372399630000002E+00 --2.5453865659999999E+00 --2.5534917660000001E+00 --2.5615559189999999E+00 --2.5695793750000000E+00 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--1.4866214033824219E-08 --1.4223413993515892E-08 --1.3601625751322447E-08 --1.3000390679644334E-08 --1.2419252490600745E-08 --1.1857763011146499E-08 --1.1315476808619242E-08 --1.0791954599677132E-08 --1.0286762051513243E-08 --9.7994683074129686E-09 --9.3296495784861910E-09 --8.8768842354633953E-09 --8.4407585245141295E-09 --8.0208619557496970E-09 --7.6167895630817633E-09 --7.2281420904837388E-09 --6.8545232349760602E-09 --6.4955442050555536E-09 --6.1508183849660006E-09 --5.8199666338722945E-09 --5.5026137187817486E-09 --5.1983892543797646E-09 --4.9069292867461168E-09 --4.6278723979633209E-09 --4.3608649466215645E-09 --4.1055556793654406E-09 --3.8616002800722149E-09 --3.6286590616325362E-09 --3.4063965046082363E-09 --3.1944841626415147E-09 --2.9925958610998772E-09 --2.8004132501180830E-09 --2.6176207741868601E-09 --2.4439091723227222E-09 --2.2789745698618595E-09 --2.1225166208134801E-09 --1.9742425760555375E-09 --1.8338618682468397E-09 --1.7010915898259416E-09 --1.5756521986997543E-09 --1.4572697390043510E-09 --1.3456763938851140E-09 --1.2406073222362054E-09 --1.1418056470454685E-09 --1.0490167649383810E-09 --9.6199338384017097E-10 --8.8049227003083141E-10 --8.0427504250002919E-10 --7.3311016287488540E-10 --6.6676864961636898E-10 --6.0502965934625762E-10 --5.4767490229679998E-10 --4.9449289774138324E-10 --4.4527699284214277E-10 --3.9982467175762660E-10 --3.5794087314491195E-10 --3.1943284875747906E-10 --2.8411594159965001E-10 --2.5180851434792234E-10 --2.2233511707284062E-10 --1.9552592807064303E-10 --1.7121460860159049E-10 --1.4924275740892149E-10 --1.2945422976277375E-10 --1.1170072186078897E-10 --9.5837568309496897E-11 --8.1725593636869548E-11 --6.9232035143674366E-11 --5.8227065979996797E-11 --4.8589113817898478E-11 --4.0198998019636638E-11 --3.2944955130422726E-11 --2.6719588764544600E-11 --2.1420266312769912E-11 --1.6951489990687653E-11 --1.3220303816900579E-11 --1.0142115692954298E-11 --7.6350564157245434E-12 --5.6241182526454802E-12 --4.0394621565471332E-12 --2.8152841090332069E-12 --1.8934873635463345E-12 --1.2183351879044278E-12 --7.4250779871519885E-13 --4.2196259985249582E-13 --2.1839191798943897E-13 --9.9035346821695661E-14 --3.5381277322081621E-14 --9.3397035389237926E-15 --4.4862118882457237E-15 --4.3963887862075566E-15 diff --git a/bench/POTENTIALS/Ni.adp b/bench/POTENTIALS/Ni.adp new file mode 120000 index 0000000000..1c4f621747 --- /dev/null +++ b/bench/POTENTIALS/Ni.adp @@ -0,0 +1 @@ +../../potentials/Ni.adp \ No newline at end of file diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 8f7ac9a6e7..ddad6c2626 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -37,7 +37,7 @@ include(PreventInSourceBuilds) if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) #release comes with -O3 by default - set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) + set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE) @@ -52,8 +52,15 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR}) include(CheckCCompilerFlag) include(CheckIncludeFileCXX) -if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") - set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") +if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict -std=c++11") +endif() + +option(DISABLE_CXX11_REQUIREMENT "Disable check that requires C++11 for compiling LAMMPS" OFF) +if(DISABLE_CXX11_REQUIREMENT) + add_definitions(-DLAMMPS_CXX98) +# else() +# set(CMAKE_CXX_STANDARD 11) endif() # GNU compiler features @@ -106,6 +113,8 @@ if(BUILD_LIB) endif() endif() +option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF) + if(NOT BUILD_EXE AND NOT BUILD_LIB) message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE") endif() @@ -131,6 +140,24 @@ foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) option(PKG_${PKG} "Build ${PKG} Package" OFF) endforeach() +###################################################### +# download and unpack support binaries for compilation +# of windows binaries. +###################################################### +if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + set(LAMMPS_THIRDPARTY_URL "http://download.lammps.org/thirdparty") + file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz" + EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d) + execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86") + set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win32/libOpenCL.dll") + elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64") + set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win64/libOpenCL.dll") + endif() + set(OpenCL_INCLUDE_DIR "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/include") +endif() + +###################################################### ###################################################### # packages with special compiler needs or external libs ###################################################### @@ -146,6 +173,7 @@ if(PKG_USER-ADIOS) endif() # do MPI detection after language activation, if MPI for these language is required +set(MPI_CXX_SKIP_MPICXX TRUE) find_package(MPI QUIET) option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) if(BUILD_MPI) @@ -173,11 +201,13 @@ add_definitions(-DLAMMPS_${LAMMPS_SIZES}) set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_${LAMMPS_SIZES}") # posix_memalign is not available on Windows -if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") +if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + set(LAMMPS_MEMALIGN "0" CACHE STRING "posix_memalign() is not available on Windows" FORCE) +else() set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Set to 0 to disable") - if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0") - add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) - endif() +endif() +if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0") + add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) endif() option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF) @@ -217,14 +247,18 @@ if(BUILD_OMP) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") endif() - -if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUIP OR PKG_LATTE) +if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) + enable_language(C) find_package(LAPACK) find_package(BLAS) if(NOT LAPACK_FOUND OR NOT BLAS_FOUND) + if(CMAKE_GENERATOR STREQUAL "Ninja") + status(FATAL_ERROR "Cannot build internal linear algebra library with Ninja build tool due to lack for Fortran support") + endif() enable_language(Fortran) file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF]) add_library(linalg STATIC ${LAPACK_SOURCES}) + set(BLAS_LIBRARIES linalg) set(LAPACK_LIBRARIES linalg) else() list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES}) @@ -289,15 +323,17 @@ endif() include(Packages/KSPACE) include(Packages/PYTHON) include(Packages/VORONOI) -include(Packages/USER-SCAFACOS) -include(Packages/USER-PLUMED) +include(Packages/USER-COLVARS) include(Packages/USER-MOLFILE) include(Packages/USER-NETCDF) -include(Packages/USER-SMD) -include(Packages/USER-QUIP) +include(Packages/USER-PLUMED) include(Packages/USER-QMMM) +include(Packages/USER-QUIP) +include(Packages/USER-SCAFACOS) +include(Packages/USER-SMD) include(Packages/USER-VTK) include(Packages/KIM) +include(Packages/LATTE) include(Packages/MESSAGE) include(Packages/MSCG) include(Packages/COMPRESS) @@ -384,8 +420,7 @@ endforeach() ############################################## # add lib sources of (simple) enabled packages ############################################ -foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD - USER-QMMM) +foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD USER-QMMM) if(PKG_${SIMPLE_LIB}) string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}") string(TOLOWER "${PKG_LIB}" PKG_LIB) @@ -399,10 +434,6 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include) elseif(PKG_LIB STREQUAL h5md) target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include ${HDF5_INCLUDE_DIRS}) - elseif(PKG_LIB STREQUAL colvars) - target_compile_options(colvars PRIVATE -DLEPTON) - target_include_directories(colvars PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton/include) - target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars) else() target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}) endif() @@ -491,10 +522,43 @@ if(BUILD_LIB) if(LAMMPS_DEPS) add_dependencies(lammps ${LAMMPS_DEPS}) endif() + set(LAMMPS_CXX_HEADERS + ${LAMMPS_SOURCE_DIR}/angle.h + ${LAMMPS_SOURCE_DIR}/atom.h + ${LAMMPS_SOURCE_DIR}/bond.h + ${LAMMPS_SOURCE_DIR}/citeme.h + ${LAMMPS_SOURCE_DIR}/comm.h + ${LAMMPS_SOURCE_DIR}/compute.h + ${LAMMPS_SOURCE_DIR}/dihedral.h + ${LAMMPS_SOURCE_DIR}/domain.h + ${LAMMPS_SOURCE_DIR}/error.h + ${LAMMPS_SOURCE_DIR}/fix.h + ${LAMMPS_SOURCE_DIR}/force.h + ${LAMMPS_SOURCE_DIR}/group.h + ${LAMMPS_SOURCE_DIR}/improper.h + ${LAMMPS_SOURCE_DIR}/input.h + ${LAMMPS_SOURCE_DIR}/kspace.h + ${LAMMPS_SOURCE_DIR}/lammps.h + ${LAMMPS_SOURCE_DIR}/lattice.h + ${LAMMPS_SOURCE_DIR}/lmppython.h + ${LAMMPS_SOURCE_DIR}/memory.h + ${LAMMPS_SOURCE_DIR}/modify.h + ${LAMMPS_SOURCE_DIR}/neighbor.h + ${LAMMPS_SOURCE_DIR}/neigh_list.h + ${LAMMPS_SOURCE_DIR}/output.h + ${LAMMPS_SOURCE_DIR}/pair.h + ${LAMMPS_SOURCE_DIR}/pointers.h + ${LAMMPS_SOURCE_DIR}/region.h + ${LAMMPS_SOURCE_DIR}/timer.h + ${LAMMPS_SOURCE_DIR}/universe.h + ${LAMMPS_SOURCE_DIR}/update.h + ${LAMMPS_SOURCE_DIR}/variable.h) + set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) + install(FILES ${LAMMPS_CXX_HEADERS} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) configure_file(FindLAMMPS.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake @ONLY) @@ -517,6 +581,20 @@ if(BUILD_EXE) set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY}) install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1) +endif() + +if(BUILD_TOOLS) + add_executable(binary2txt ${LAMMPS_TOOLS_DIR}/binary2txt.cpp) + install(TARGETS binary2txt DESTINATION ${CMAKE_INSTALL_BINDIR}) + + # ninja-build currently does not support fortran. thus we skip building this tool + if(NOT CMAKE_GENERATOR STREQUAL "Ninja") + message(STATUS "Skipping building 'chain.x' with Ninja build tool due to lack of Fortran support") + enable_language(Fortran) + add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f) + target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) + install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR}) + endif() enable_language(C) get_filename_component(MSI2LMP_SOURCE_DIR ${LAMMPS_TOOLS_DIR}/msi2lmp/src ABSOLUTE) @@ -525,7 +603,6 @@ if(BUILD_EXE) target_link_libraries(msi2lmp m) install(TARGETS msi2lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES ${LAMMPS_DOC_DIR}/msi2lmp.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1) - endif() include(Documentation) @@ -533,11 +610,11 @@ include(Documentation) ############################################################################### # Install potential and force field files in data directory ############################################################################### -set(LAMMPS_INSTALL_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials) -install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_POTENTIALS_DIR}) - -set(LAMMPS_INSTALL_FRC_FILES_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/frc_files) -install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files/ DESTINATION ${LAMMPS_INSTALL_FRC_FILES_DIR}) +set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps) +install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_DATADIR}) +if(BUILD_TOOLS) + install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files DESTINATION ${LAMMPS_INSTALL_DATADIR}) +endif() configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY) configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY) @@ -655,5 +732,10 @@ if(PKG_KOKKOS) message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}") endif() if(PKG_KSPACE) - message(STATUS "Using ${FFT} as FFT") + message(STATUS "Using ${FFT} as primary FFT library") + if(FFT_SINGLE) + message(STATUS "Using single precision FFTs") + else() + message(STATUS "Using double precision FFTs") + endif() endif() diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index 99f570820a..feff66a9b2 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -9,9 +9,7 @@ if(BUILD_DOC) set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv) - file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/[^.]*.txt) - file(GLOB PDF_EXTRA_SOURCES ${LAMMPS_DOC_DIR}/src/lammps_commands*.txt ${LAMMPS_DOC_DIR}/src/lammps_support.txt ${LAMMPS_DOC_DIR}/src/lammps_tutorials.txt) - list(REMOVE_ITEM DOC_SOURCES ${PDF_EXTRA_SOURCES}) + file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/[^.]*.rst) add_custom_command( OUTPUT docenv @@ -28,25 +26,10 @@ if(BUILD_DOC) COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters ) - set(RST_FILES "") - set(RST_DIR ${CMAKE_BINARY_DIR}/rst) - file(MAKE_DIRECTORY ${RST_DIR}) - foreach(TXT_FILE ${DOC_SOURCES}) - get_filename_component(FILENAME ${TXT_FILE} NAME_WE) - set(RST_FILE ${RST_DIR}/${FILENAME}.rst) - list(APPEND RST_FILES ${RST_FILE}) - add_custom_command( - OUTPUT ${RST_FILE} - DEPENDS requirements.txt docenv ${TXT_FILE} - COMMAND ${DOCENV_BINARY_DIR}/txt2rst -o ${RST_DIR} ${TXT_FILE} - ) - endforeach() - add_custom_command( OUTPUT html - DEPENDS ${RST_FILES} - COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DOC_DIR}/src ${RST_DIR} - COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -j ${NPROCS} -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${RST_DIR} html + DEPENDS ${DOC_SOURCES} docenv requirements.txt + COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -j ${NPROCS} -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${LAMMPS_DOC_DIR}/src html ) add_custom_target( diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake index 5108b0f98c..17c195e62f 100644 --- a/cmake/Modules/FindKIM-API.cmake +++ b/cmake/Modules/FindKIM-API.cmake @@ -37,6 +37,26 @@ # KIM-API-CMAKE_Fortran_COMPILER # +function(_KIMAPI_GET_VERSION _OUT_ver _version_hdr) + if(NOT EXISTS ${_version_hdr}) + message(FATAL_ERROR "Header file ${_version_hdr} not found (check value of KIM-API_INCLUDE_DIR)") + endif() + foreach(_var KIM_VERSION_MAJOR KIM_VERSION_MINOR KIM_VERSION_PATCH) + file(STRINGS ${_version_hdr} _contents REGEX "#define ${_var}[ \t]+") + if(_contents) + string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9]+).*" "\\1" _${_var} "${_contents}") + if(${_${_var}} STREQUAL "") + message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, got empty return!") + elseif(NOT ${_${_var}} MATCHES "^[0-9]+$") + message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, excepted a number but got ${_${_var}}!") + endif() + else() + message(FATAL_ERROR "No ${_var} line found in include file ${_version_hdr}") + endif() + endforeach() + set(${_OUT_ver} ${_KIM_VERSION_MAJOR}.${_KIM_VERSION_MINOR}.${_KIM_VERSION_PATCH} PARENT_SCOPE) +endfunction() + if(KIM-API_FIND_QUIETLY) set(REQ_OR_QUI "QUIET") else() @@ -54,6 +74,12 @@ if(KIM-API_FOUND) pkg_get_variable(KIM-API_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER) endif() +if(KIM-API_INCLUDEDIR) + _KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h) +else() + set(KIM-API_VERSION 0) +endif() + # handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE # if all listed variables are TRUE -find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES) +find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES VERSION_VAR KIM-API_VERSION) diff --git a/cmake/Modules/FindNetCDF.cmake b/cmake/Modules/FindNetCDF.cmake index a28c959acf..2a992b6b3b 100644 --- a/cmake/Modules/FindNetCDF.cmake +++ b/cmake/Modules/FindNetCDF.cmake @@ -46,10 +46,14 @@ endif() find_path (NETCDF_INCLUDE_DIR netcdf.h HINTS "${NETCDF_DIR}/include") mark_as_advanced (NETCDF_INCLUDE_DIR) + set (NETCDF_C_INCLUDE_DIRS ${NETCDF_INCLUDE_DIR}) +string(REGEX REPLACE "/include/?$" "" + NETCDF_LIB_HINT ${NETCDF_INCLUDE_DIR}) + find_library (NETCDF_LIBRARY NAMES netcdf - HINTS "${NETCDF_DIR}/lib") + HINTS "${NETCDF_DIR}" "${NETCDF_LIB_HINT}" PATH_SUFFIXES lib lib64) mark_as_advanced (NETCDF_LIBRARY) set (NETCDF_C_LIBRARIES ${NETCDF_LIBRARY}) diff --git a/cmake/Modules/FindPNetCDF.cmake b/cmake/Modules/FindPNetCDF.cmake new file mode 100644 index 0000000000..bc3a5f9538 --- /dev/null +++ b/cmake/Modules/FindPNetCDF.cmake @@ -0,0 +1,55 @@ +# source: https://ftp.space.dtu.dk/pub/Ioana/pism0.6.1-10/CMake/FindPNetCDF.cmake +# license: GPL v3 (https://ftp.space.dtu.dk/pub/Ioana/pism0.6.1-10/COPYING) +# +# - Find PNetCDF +# Find the native PNetCDF includes and library +# +# PNETCDF_INCLUDES - where to find netcdf.h, etc +# PNETCDF_LIBRARIES - Link these libraries when using NetCDF +# PNETCDF_FOUND - True if PNetCDF was found +# +# Normal usage would be: +# find_package (PNetCDF REQUIRED) +# target_link_libraries (uses_pnetcdf ${PNETCDF_LIBRARIES}) + +if (PNETCDF_INCLUDES AND PNETCDF_LIBRARIES) + # Already in cache, be silent + set (PNETCDF_FIND_QUIETLY TRUE) +endif (PNETCDF_INCLUDES AND PNETCDF_LIBRARIES) + +find_path (PNETCDF_INCLUDES pnetcdf.h + HINTS "${PNETCDF_ROOT}/include" "$ENV{PNETCDF_ROOT}/include") + +string(REGEX REPLACE "/include/?$" "" + PNETCDF_LIB_HINT ${PNETCDF_INCLUDES}) + +find_library (PNETCDF_LIBRARIES + NAMES pnetcdf + HINTS ${PNETCDF_LIB_HINT} PATH_SUFFIXES lib lib64) + +if ((NOT PNETCDF_LIBRARIES) OR (NOT PNETCDF_INCLUDES)) + message(STATUS "Trying to find PNetCDF using LD_LIBRARY_PATH (we're desperate)...") + + file(TO_CMAKE_PATH "$ENV{LD_LIBRARY_PATH}" LD_LIBRARY_PATH) + + find_library(PNETCDF_LIBRARIES + NAMES pnetcdf + HINTS ${LD_LIBRARY_PATH}) + + if (PNETCDF_LIBRARIES) + get_filename_component(PNETCDF_LIB_DIR ${PNETCDF_LIBRARIES} PATH) + string(REGEX REPLACE "/(lib|lib64)/?$" "/include" + PNETCDF_H_HINT ${PNETCDF_LIB_DIR}) + + find_path (PNETCDF_INCLUDES pnetcdf.h + HINTS ${PNETCDF_H_HINT} + DOC "Path to pnetcdf.h") + endif() +endif() + +# handle the QUIETLY and REQUIRED arguments and set PNETCDF_FOUND to TRUE if +# all listed variables are TRUE +include (FindPackageHandleStandardArgs) +find_package_handle_standard_args (PNetCDF DEFAULT_MSG PNETCDF_LIBRARIES PNETCDF_INCLUDES) + +mark_as_advanced (PNETCDF_LIBRARIES PNETCDF_INCLUDES) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 21ebd0f8e0..a75e248097 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -1,25 +1,53 @@ if(PKG_KIM) + set(KIM-API_MIN_VERSION 2.1) find_package(CURL) if(CURL_FOUND) include_directories(${CURL_INCLUDE_DIRS}) list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES}) add_definitions(-DLMP_KIM_CURL) + set(LMP_DEBUG_CURL OFF CACHE STRING "Set libcurl verbose mode on/off. If on, it displays a lot of verbose information about its operations.") + mark_as_advanced(LMP_DEBUG_CURL) + if(LMP_DEBUG_CURL) + add_definitions(-DLMP_DEBUG_CURL) + endif() + set(LMP_NO_SSL_CHECK OFF CACHE STRING "Tell libcurl to not verify the peer. If on, the connection succeeds regardless of the names in the certificate. Insecure - Use with caution!") + mark_as_advanced(LMP_NO_SSL_CHECK) + if(LMP_NO_SSL_CHECK) + add_definitions(-DLMP_NO_SSL_CHECK) + endif() endif() find_package(KIM-API QUIET) if(KIM-API_FOUND) - set(DOWNLOAD_KIM_DEFAULT OFF) + if (KIM-API_VERSION VERSION_LESS ${KIM-API_MIN_VERSION}) + if ("${DOWNLOAD_KIM}" STREQUAL "") + message(WARNING "Unsuitable KIM-API version \"${KIM-API_VERSION}\" found, but required is at least \"${KIM-API_MIN_VERSION}\". Default behavior set to download and build our own.") + endif() + set(DOWNLOAD_KIM_DEFAULT ON) + else() + set(DOWNLOAD_KIM_DEFAULT OFF) + endif() else() + if ("${DOWNLOAD_KIM}" STREQUAL "") + message(WARNING "KIM-API package not found. Default behavior set to download and build our own") + endif() set(DOWNLOAD_KIM_DEFAULT ON) endif() option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT}) if(DOWNLOAD_KIM) + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded KIM-API library with Ninja build tool") + endif() message(STATUS "KIM-API download requested - we will build our own") - enable_language(C) - enable_language(Fortran) + include(CheckLanguage) include(ExternalProject) + enable_language(C) + check_language(Fortran) + if(NOT CMAKE_Fortran_COMPILER) + message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler") + endif() ExternalProject_Add(kim_build - URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz - URL_MD5 537d9c0abd30f85b875ebb584f9143fa + URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz + URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8 BINARY_DIR build CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} @@ -32,7 +60,7 @@ if(PKG_KIM) set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}) list(APPEND LAMMPS_DEPS kim_build) else() - find_package(KIM-API REQUIRED) + find_package(KIM-API ${KIM-API_MIN_VERSION} REQUIRED) endif() list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}") include_directories(${KIM-API_INCLUDE_DIRS}) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 2f7d401802..428588ec9d 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -1,15 +1,24 @@ if(PKG_KOKKOS) - set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) - set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) + # TODO: this option needs to be documented when this works with a + # regular release version of KOKKOS, and a version compatibility check + # of external KOKKOS lib versus what the KOKKOS package needs is required. + option(EXTERNAL_KOKKOS "Build against external kokkos library") + if(EXTERNAL_KOKKOS) + find_package(Kokkos REQUIRED) + list(APPEND LAMMPS_LINK_LIBS Kokkos::kokkos) + else() + set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) + set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) + add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) + + set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src + ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src + ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src + ${LAMMPS_LIB_KOKKOS_BIN_DIR}) + include_directories(${Kokkos_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS kokkos) + endif() add_definitions(-DLMP_KOKKOS) - add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) - - set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src - ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src - ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src - ${LAMMPS_LIB_KOKKOS_BIN_DIR}) - include_directories(${Kokkos_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS kokkos) set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS) set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp @@ -17,12 +26,15 @@ if(PKG_KOKKOS) ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) @@ -38,6 +50,7 @@ if(PKG_KOKKOS) # register kokkos-only styles RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h) RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h) + RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.h) if(PKG_USER-DPD) get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) diff --git a/cmake/Modules/Packages/KSPACE.cmake b/cmake/Modules/Packages/KSPACE.cmake index 6938a93a36..63c42baf2d 100644 --- a/cmake/Modules/Packages/KSPACE.cmake +++ b/cmake/Modules/Packages/KSPACE.cmake @@ -1,5 +1,5 @@ if(PKG_KSPACE) - option(FFT_SINGLE "Use single precision FFT instead of double" OFF) + option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF) set(FFTW "FFTW3") if(FFT_SINGLE) set(FFTW "FFTW3F") @@ -7,26 +7,30 @@ if(PKG_KSPACE) endif() find_package(${FFTW} QUIET) if(${FFTW}_FOUND) - set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package") + set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package") else() set(FFT "KISS" CACHE STRING "FFT library for KSPACE package") endif() - set(FFT_VALUES KISS ${FFTW} MKL) + set(FFT_VALUES KISS FFTW3 MKL) set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES}) validate_option(FFT FFT_VALUES) string(TOUPPER ${FFT} FFT) - if(NOT FFT STREQUAL "KISS") - find_package(${FFT} REQUIRED) - if(NOT FFT STREQUAL "FFTW3F") - add_definitions(-DFFT_FFTW) - else() - add_definitions(-DFFT_${FFT}) - endif() - include_directories(${${FFT}_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) + + if(FFT STREQUAL "FFTW3") + find_package(${FFTW} REQUIRED) + add_definitions(-DFFT_FFTW3) + include_directories(${${FFTW}_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES}) + elseif(FFT STREQUAL "MKL") + find_package(MKL REQUIRED) + add_definitions(-DFFT_MKL) + include_directories(${MKL_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES}) else() + # last option is KISSFFT add_definitions(-DFFT_KISS) endif() + set(FFT_PACK "array" CACHE STRING "Optimization for FFT") set(FFT_PACK_VALUES array pointer memcpy) set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES}) diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake index a709561562..de7116780b 100644 --- a/cmake/Modules/Packages/LATTE.cmake +++ b/cmake/Modules/Packages/LATTE.cmake @@ -11,6 +11,9 @@ if(PKG_LATTE) if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7") endif() + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded LATTE library with Ninja build tool") + endif() message(STATUS "LATTE download requested - we will build our own") include(ExternalProject) ExternalProject_Add(latte_build diff --git a/cmake/Modules/Packages/MESSAGE.cmake b/cmake/Modules/Packages/MESSAGE.cmake index 3c1bdde855..aff9c2964a 100644 --- a/cmake/Modules/Packages/MESSAGE.cmake +++ b/cmake/Modules/Packages/MESSAGE.cmake @@ -1,4 +1,7 @@ if(PKG_MESSAGE) + if(LAMMPS_SIZES STREQUAL BIGBIG) + message(FATAL_ERROR "The MESSAGE Package is not compatible with -DLAMMPS_BIGBIG") + endif() option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF) file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c diff --git a/cmake/Modules/Packages/MSCG.cmake b/cmake/Modules/Packages/MSCG.cmake index e8744bc192..b442580583 100644 --- a/cmake/Modules/Packages/MSCG.cmake +++ b/cmake/Modules/Packages/MSCG.cmake @@ -11,6 +11,9 @@ if(PKG_MSCG) if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7") endif() + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded MSCG library with Ninja build tool") + endif() include(ExternalProject) if(NOT LAPACK_FOUND) set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a") diff --git a/cmake/Modules/Packages/USER-COLVARS.cmake b/cmake/Modules/Packages/USER-COLVARS.cmake new file mode 100644 index 0000000000..b7fb91917c --- /dev/null +++ b/cmake/Modules/Packages/USER-COLVARS.cmake @@ -0,0 +1,42 @@ +if(PKG_USER-COLVARS) + + set(COLVARS_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars) + + file(GLOB COLVARS_SOURCES ${COLVARS_SOURCE_DIR}/[^.]*.cpp) + + # Build Lepton by default + set(COLVARS_LEPTON_DEFAULT ON) + # but not if C++11 is disabled per user request + if(DEFINED DISABLE_CXX11_REQUIREMENT) + if(DISABLE_CXX11_REQUIREMENT) + set(COLVARS_LEPTON_DEFAULT OFF) + endif() + endif() + + option(COLVARS_LEPTON "Build and link the Lepton library" ${COLVARS_LEPTON_DEFAULT}) + + # Verify that the user's choice is consistent + if(DEFINED DISABLE_CXX11_REQUIREMENT) + if((DISABLE_CXX11_REQUIREMENT) AND (COLVARS_LEPTON)) + message(FATAL_ERROR "Building the Lepton library requires C++11 or later.") + endif() + endif() + + if(COLVARS_LEPTON) + set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton) + file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp) + add_library(lepton STATIC ${LEPTON_SOURCES}) + target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include) + endif() + + add_library(colvars STATIC ${COLVARS_SOURCES}) + target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars) + list(APPEND LAMMPS_LINK_LIBS colvars) + + if(COLVARS_LEPTON) + list(APPEND LAMMPS_LINK_LIBS lepton) + target_compile_options(colvars PRIVATE -DLEPTON) + target_include_directories(colvars PUBLIC ${LEPTON_DIR}/include) + endif() + +endif() diff --git a/cmake/Modules/Packages/USER-MOLFILE.cmake b/cmake/Modules/Packages/USER-MOLFILE.cmake index 16ffc34994..b8c4234d26 100644 --- a/cmake/Modules/Packages/USER-MOLFILE.cmake +++ b/cmake/Modules/Packages/USER-MOLFILE.cmake @@ -1,4 +1,8 @@ if(PKG_USER-MOLFILE) + if (CMAKE_VERSION VERSION_LESS "3.10") # due to INTERFACE without a library + message(FATAL_ERROR "For configuring USER-MOLFILE you need CMake 3.10 or later") + endif() + set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers") add_library(molfile INTERFACE) target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS}) diff --git a/cmake/Modules/Packages/USER-NETCDF.cmake b/cmake/Modules/Packages/USER-NETCDF.cmake index a90725bbbc..f60c046ab9 100644 --- a/cmake/Modules/Packages/USER-NETCDF.cmake +++ b/cmake/Modules/Packages/USER-NETCDF.cmake @@ -1,6 +1,24 @@ if(PKG_USER-NETCDF) - find_package(NetCDF REQUIRED) - include_directories(${NETCDF_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARIES}) - add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020) + # USER-NETCDF can use NetCDF, Parallel NetCDF (PNetCDF), or both. At least one necessary. + # NetCDF library enables dump sytle "netcdf", while PNetCDF enables dump style "netcdf/mpiio" + find_package(NetCDF) + if(NETCDF_FOUND) + find_package(PNetCDF) + else(NETCDF_FOUND) + find_package(PNetCDF REQUIRED) + endif(NETCDF_FOUND) + + if(NETCDF_FOUND) + include_directories(${NETCDF_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARIES}) + add_definitions(-DLMP_HAS_NETCDF) + endif(NETCDF_FOUND) + + if(PNETCDF_FOUND) + include_directories(${PNETCDF_INCLUDES}) + list(APPEND LAMMPS_LINK_LIBS ${PNETCDF_LIBRARIES}) + add_definitions(-DLMP_HAS_PNETCDF) + endif(PNETCDF_FOUND) + + add_definitions(-DNC_64BIT_DATA=0x0020) endif() diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index 422527dd06..bf5c502d84 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -1,11 +1,23 @@ if(PKG_USER-PLUMED) - find_package(GSL REQUIRED) set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library") set(PLUMED_MODE_VALUES static shared runtime) set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES}) validate_option(PLUMED_MODE PLUMED_MODE_VALUES) string(TOUPPER ${PLUMED_MODE} PLUMED_MODE) + set(PLUMED_LINK_LIBS "") + if(PLUMED_MODE STREQUAL "STATIC") + find_package(LAPACK REQUIRED) + find_package(BLAS REQUIRED) + find_package(GSL REQUIRED) + list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES}) + list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${GSL_LIBRARIES}) + find_package(ZLIB QUIET) + if(ZLIB_FOUND) + list(APPEND PLUMED_LINK_LIBS ${ZLIB_LIBRARIES}) + endif() + endif() + find_package(PkgConfig QUIET) set(DOWNLOAD_PLUMED_DEFAULT ON) if(PKG_CONFIG_FOUND) @@ -17,6 +29,9 @@ if(PKG_USER-PLUMED) option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT}) if(DOWNLOAD_PLUMED) + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded Plumed library with Ninja build tool") + endif() if(BUILD_MPI) set(PLUMED_CONFIG_MPI "--enable-mpi") set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER}) @@ -34,8 +49,8 @@ if(PKG_USER-PLUMED) message(STATUS "PLUMED download requested - we will build our own") include(ExternalProject) ExternalProject_Add(plumed_build - URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz - URL_MD5 c2a7b519e32197a120cdf47e0f194f81 + URL https://github.com/plumed/plumed2/releases/download/v2.5.3/plumed-src-2.5.3.tgz + URL_MD5 de30d6e7c2dcc0973298e24a6da24286 BUILD_IN_SOURCE 1 CONFIGURE_COMMAND /configure --prefix= ${CONFIGURE_REQUEST_PIC} @@ -50,11 +65,11 @@ if(PKG_USER-PLUMED) list(APPEND LAMMPS_DEPS plumed_build) if(PLUMED_MODE STREQUAL "STATIC") add_definitions(-D__PLUMED_WRAPPER_CXX=1) - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS}) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${PLUMED_LINK_LIBS} ${CMAKE_DL_LIBS}) elseif(PLUMED_MODE STREQUAL "SHARED") - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS}) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} ${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX} ${CMAKE_DL_LIBS}) elseif(PLUMED_MODE STREQUAL "RUNTIME") - add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so) + add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}) list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS}) endif() set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include") @@ -67,7 +82,7 @@ if(PKG_USER-PLUMED) elseif(PLUMED_MODE STREQUAL "SHARED") include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared) elseif(PLUMED_MODE STREQUAL "RUNTIME") - add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel.so) + add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}) include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime) endif() list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD}) diff --git a/cmake/Modules/Packages/USER-SCAFACOS.cmake b/cmake/Modules/Packages/USER-SCAFACOS.cmake index adb002081f..475f2585c8 100644 --- a/cmake/Modules/Packages/USER-SCAFACOS.cmake +++ b/cmake/Modules/Packages/USER-SCAFACOS.cmake @@ -13,6 +13,9 @@ if(PKG_USER-SCAFACOS) endif() option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT}) if(DOWNLOAD_SCAFACOS) + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded ScaFaCoS library with Ninja build tool") + endif() message(STATUS "ScaFaCoS download requested - we will build our own") include(ExternalProject) ExternalProject_Add(scafacos_build diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake index df4551b6e7..89fa70bf98 100644 --- a/cmake/Modules/Packages/VORONOI.cmake +++ b/cmake/Modules/Packages/VORONOI.cmake @@ -7,6 +7,9 @@ if(PKG_VORONOI) endif() option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT}) if(DOWNLOAD_VORO) + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded Voro++ library with Ninja build tool") + endif() message(STATUS "Voro++ download requested - we will build our own") include(ExternalProject) @@ -15,8 +18,12 @@ if(PKG_VORONOI) else() set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}") endif() - string(APPEND VORO_BUILD_CFLAGS ${CMAKE_CXX_FLAGS}) - set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS}) + if(APPLE) + get_filename_component(VORO_CXX ${CMAKE_CXX_COMPILER} NAME_WE) + set(VORO_BUILD_OPTIONS CXX=${VORO_CXX} CFLAGS=${VORO_BUILD_CFLAGS}) + else() + set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS}) + endif() ExternalProject_Add(voro_build URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz diff --git a/cmake/README.md b/cmake/README.md index c11326f9d5..6255307ef3 100644 --- a/cmake/README.md +++ b/cmake/README.md @@ -33,12 +33,17 @@ tasks, act as a reference and provide examples of typical use cases. * [Package-Specific Configuration Options](#package-specific-configuration-options) * [KSPACE Package](#kspace-package) * [MKL](#mkl) - * [FFTW2](#fftw2) * [FFTW3](#fftw3) + * [BLAS](#blas) * [LAPACK](#lapack) * [PYTHON Package](#python-package) * [GPU Package](#gpu-package) + * [MESSAGE Package](#message-package) + * [MSCG Package](#mscg-package) * [VORONOI Package](#voronoi-package) + * [USER-LATTE Package](#user-latte-package) + * [USER-PLUMED Package](#user-plumed-package) + * [USER-SCAFACOS Package](#user-scafacos-package) * [USER-SMD Package](#user-smd-package) * [Optional Features](#optional-features) * [zlib support](#zlib-support) @@ -50,8 +55,6 @@ tasks, act as a reference and provide examples of typical use cases. * [Building with GNU Compilers](#building-with-gnu-compilers) * [Building with Intel Compilers](#building-with-intel-compilers) * [Building with LLVM/Clang Compilers](#building-with-llvmclang-compilers) - * [Examples](#examples) - ## Quick Start for the Impatient If you want to skip ahead and just run the compilation using `cmake`, please @@ -205,8 +208,10 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP Controls if debugging symbols are added to the generated binaries
-
Release (default)
+
RelWithDebInfo (default)
+
Release
Debug
+
MinSizeRel
@@ -249,6 +254,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP + + LAMMPS_LONGLONG_TO_LONG + Workaround if your system or MPI version does not recognize long long data types + +
+
off (default)
+
on
+
+ + LAMMPS_MEMALIGN controls the alignment of blocks of memory allocated by LAMMPS @@ -271,7 +286,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP LAMMPS_MACHINE - allows appending a machine suffix to the generate LAMMPS binary + allows appending a machine suffix to the generated LAMMPS binary + +
+
*none* (default)
+
+ + + + LAMMPS_LIB_SUFFIX + allows appending a suffix to the generated LAMMPS library
*none* (default)
@@ -319,8 +343,8 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP - LAMMPS_LONGLONG_TO_LONG - Workaround if your system or MPI version does not recognize long long data types + BUILD_TOOLS + control whether to build LAMMPS tools
off (default)
@@ -561,23 +585,6 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
- - PKG_MEAM - -

A pair style for the modified embedded atom (MEAM) potential.

- -

Please note that the MEAM package has been superseded by the USER-MEAMC package, -which is a direct translation of the MEAM package to C++. USER-MEAMC contains -additional optimizations making it run faster than MEAM on most machines, while -providing the identical features and USER interface.

- - -
-
off (default)
-
on
-
- - PKG_MISC @@ -634,21 +641,6 @@ providing the identical features and USER interface.

- - PKG_REAX - - A pair style which wraps a Fortran library which implements the ReaxFF - potential, which is a universal reactive force field. See the USER-REAXC - package for an alternate implementation in C/C++. Also a fix reax/bonds - command for monitoring molecules as bonds are created and destroyed. - - -
-
off (default)
-
on
-
- - PKG_REPLICA @@ -695,6 +687,16 @@ providing the identical features and USER interface.

+ + PKG_SPIN + Model atomic magnetic spins classically, coupled to atoms moving in the usual manner via MD. Various pair, fix, and compute styles. + +
+
off (default)
+
on
+
+ + PKG_SNAP @@ -757,6 +759,16 @@ providing the identical features and USER interface.

+ + PKG_MESSAGE + Commands to use LAMMPS as either a client or server and couple it to another application. + +
+
off (default)
+
on
+
+ + PKG_MSCG @@ -811,6 +823,18 @@ providing the identical features and USER interface.

+ + PKG_VORONOI + + A compute command which calculates the Voronoi tesselation of a collection of atoms by wrapping the Voro++ library. This can be used to calculate the local volume or each atoms or its near neighbors. + + +
+
off (default)
+
on
+
+ + @@ -825,6 +849,16 @@ providing the identical features and USER interface.

+ + PKG_USER-ADIOS + ADIOS is a high-performance I/O library. This package implements the dump “atom/adios†and dump “custom/adios†commands to write data using the ADIOS library. + +
+
off (default)
+
on
+
+ + PKG_USER-ATC @@ -853,6 +887,18 @@ providing the identical features and USER interface.

+ + PKG_USER-BOCS + + This package provides fix bocs, a modified version of fix npt which includes the pressure correction to the barostat as outlined in: N. J. H. Dunn and W. G. Noid, “Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids,†J. Chem. Phys. 143, 243148 (2015). + + +
+
off (default)
+
on
+
+ + PKG_USER-CGDNA @@ -1142,6 +1188,30 @@ providing the identical features and USER interface.

+ + PKG_USER-PLUMED + + The fix plumed command allows you to use the PLUMED free energy plugin for molecular dynamics to analyze and bias your LAMMPS trajectory on the fly. The PLUMED library is called from within the LAMMPS input script by using the fix plumed command. + + +
+
off (default)
+
on
+
+ + + + PKG_USER-PTM + + A compute ptm/atom command that calculates local structure characterization using the Polyhedral Template Matching methodology. + + +
+
off (default)
+
on
+
+ + PKG_USER-QTB @@ -1197,6 +1267,33 @@ providing the identical features and USER interface.

+ + PKG_USER-SCAFACOS + + A KSpace style which wraps the ScaFaCoS Coulomb solver library to compute long-range Coulombic interactions. + + +
+
off (default)
+
on
+
+ + + + PKG_USER-SDPD + + A pair style for smoothed dissipative particle dynamics (SDPD), which is an + extension of smoothed particle hydrodynamics (SPH) to mesoscale where thermal + fluctuations are important (see the USER-SPH package). Also two fixes for + moving and rigid body integration of SPH/SDPD particles (particles of + atom_style meso). + +
+
off (default)
+
on
+
+ + PKG_USER-SMD @@ -1280,6 +1377,23 @@ providing the identical features and USER interface.

+ + PKG_USER-YAFF + + Some potentials that are also implemented in the Yet Another Force Field (YAFF) code. + The expressions and their use are discussed in the following papers: + + + +
+
off (default)
+
on
+
+ + @@ -1300,14 +1414,27 @@ providing the identical features and USER interface.

FFT

FFT library for KSPACE package

-

If either MKL or FFTW is selected cmake will try to locate these libraries automatically. To control which one should be used please see the options below for each FFT library.

+

If either MKL or FFTW is selected cmake will try to locate + these libraries automatically. To control which one should be used please see + the options below for each FFT library. Otherwise it will default to KISS + FFT.

-
KISS
FFTW3
FFTW2
MKL
+
KISS (default)
+
+ + + + FFT_SINGLE + Use single-precision floating-point in FFT + +
+
off (default = double precision)
+
on
@@ -1325,60 +1452,6 @@ providing the identical features and USER interface.

-### MKL - - - - - - - - - - - - - - - - - - - - - -
OptionDescriptionValues
MKL_INCLUDE_DIRS -
MKL_LIBRARIES -
- -TODO static vs dynamic linking - -### FFTW2 - - - - - - - - - - - - - - - - - - - - - -
OptionDescriptionValues
FFTW2_INCLUDE_DIRS -
FFTW2_LIBRARIES -
- ### FFTW3 @@ -1392,24 +1465,57 @@ TODO static vs dynamic linking - + - +
FFTW3_INCLUDE_DIRSpath to FFTW3 include files
FFTW3_LIBRARIESlist of paths to FFTW3 libraries
+### MKL + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
MKL_INCLUDE_DIRSpath to MKL include files +
MKL_LIBRARIESlist of paths to MKL libraries +
+ +### BLAS + +See [FindBLAS documentation](https://cmake.org/cmake/help/latest/module/FindBLAS.html) + ### LAPACK -TODO + +See [FindLAPACK documentation](https://cmake.org/cmake/help/latest/module/FindLAPACK.html) ### PYTHON Package +See [FindPYTHON documentation](https://cmake.org/cmake/help/latest/module/FindPython.html) + ### USER-INTEL Package @@ -1499,10 +1605,11 @@ target API. @@ -1534,13 +1641,14 @@ target API.
sm_20 (Fermi)
-
sm_30 (Kepler)
+
sm_30 (Kepler) (default)
sm_50 (Maxwell)
sm_60 (Pascal)
sm_70 (Volta)
+
sm_75 (Turing)
-### VORONOI Package +### KIM Package -TODO +Requires installation of the KIM library with API v2 -### USER-SMD Package - -Requires a Eigen3 installation +If `DOWNLOAD_KIM` is set, the KIM library will be downloaded and built inside +the CMake build directory. If the KIM library is already on your system (in a +location CMake cannot find it), set the `PKG_CONFIG_PATH` environment variable +so that `libkim-api` can be found. @@ -1551,9 +1659,349 @@ Requires a Eigen3 installation + + + + + + +
DOWNLOAD_KIMDownload KIM API v2 and compile it as part of the build. +
+
off (default)
+
on
+
+
+ +### MESSAGE Package + +This package can optionally include support for messaging via sockets, using the open-source [ZeroMQ library](http://zeromq.org/), which must be installed on your system. + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
MESSAGE_ZMQBuild with ZeroMQ support +
+
off (default)
+
on
+
+
ZMQ_LIBRARY + ZMQ library file (only needed if at custom location) + +
ZMG_INCLUDE_DIR + Provide include directory of existing ZMQ installation (only needed if at custom location) + +
+ +### MSCG Package + +Requires installation of the MSCG library + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_MSCGDownload MSCG and compile it as part of the build +
+
off (default)
+
on
+
+
MSCG_LIBRARY + MSCG library file (only needed if at custom location) + +
MSCG_INCLUDE_DIR + Provide include directory of existing MSCG installation (only needed if at custom location) + +
+ +### VORONOI Package + +Requires installation of the Voro++ library + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_VORODownload Voro++ and compile it as part of the build +
+
off (default)
+
on
+
+
VORO_LIBRARY + Voro++ library file (only needed if at custom location) + +
VORO_INCLUDE_DIR + Provide include directory of existing Voro++ installation (only needed if at custom location) + +
+ +### USER-COLVARS Package + +Requires a C++11 compiler to compile with the Lepton library included. + + + + + + + + + + + + + + + +
OptionDescriptionValues
COLVARS_LEPTONEnable the use of the Lepton library inside the Colvars library. + +
+
on (default)
+
off
+
+
+ +### USER-LATTE Package + +Requires installation of the LATTE library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_LATTEDownload LATTE and compile it as part of the build +
+
off (default)
+
on
+
+
LATTE_LIBRARY + LATTE library file (only needed if at custom location) + +
+ +### USER-PLUMED Package + +Requires installation of the PLUMED library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_PLUMEDDownload PLUMED and compile it as part of the build +
+
off (default)
+
on
+
+
PLUMED_MODE + Determines the linkage mode for the PLUMED library. + +
+
static (default)
+
shared
+
runtime
+
+
+ +### USER-LATTE Package + +Requires installation of the LATTE library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_LATTEDownload LATTE and compile it as part of the build +
+
off (default)
+
on
+
+
LATTE_LIBRARY + LATTE library file (only needed if at custom location) + +
+ +### USER-SMD Package + +Requires installation of the Eigen3 library + + + + + + + + + + + + + + + - + + + + +
OptionDescriptionValues
DOWNLOAD_EIGEN3Download Eigen3 and compile it as part of the build +
+
off (default)
+
on
+
+
EIGEN3_INCLUDE_DIR + Provide include directory of existing Eigen3 installation (only needed if at custom location) + +
+ + +### USER-SCAFACOS Package + +To build with this package, you must download and build the [ScaFaCoS Coulomb solver library](http://www.scafacos.de/) + + + + + + + + + + + + + + + + + + + + + + + @@ -1791,5 +2239,82 @@ cmake -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icpc -D CMAKE_Fortran_COMPIL cmake -D CMAKE_C_COMPILER=clang -D CMAKE_CXX_COMPILER=clang++ -D CMAKE_Fortran_COMPILER=flang ../cmake ``` +## LAMMPS Developer Options -## Examples + +
OptionDescriptionValues
DOWNLOAD_SCAFACOSDownload SCAFACOS and compile it as part of the build +
+
off (default)
+
on
+
+
SCAFACOS_LIBRARY + SCAFACOS library file (only needed if at custom location) + +
SCAFACOS_INCLUDE_DIR + SCAFACOS include directory (only needed if at custom location) +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
ENABLE_TESTINGControl wheather to add tests via CTest +
+
off (default)
+
on
+
+
LAMMPS_TESTING_SOURCE_DIRCustom location of lammps-testing repository (optional). If not specified it will download it via Git +
LAMMPS_TESTING_GIT_TAGIf lammps-testing repository is cloned, this is the tag/commit that will be checked out +
+
master (default)
+
+
ENABLE_COVERAGEEnables code coverage support via gcov and adds a gcovr build target to generate a coverage report. +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_ADDRESSEnables Address Sanitizer support when compiling using GCC or Clang for detecting memory leaks in binaries while running them. See https://clang.llvm.org/docs/AddressSanitizer.html +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_UNDEFINEDEnables Undefined Behavior Sanitizer support when compiling using GCC or Clang for detecting code that is running into undefined behavior of the language. See https://clang.llvm.org/docs/UndefinedBehaviorSanitizer.html +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_THREADEnables Thread Sanitizer support when compiling using GCC or Clang for detecting data races in binaries while running them. See https://clang.llvm.org/docs/ThreadSanitizer.html +
+
off (default)
+
on
+
+
diff --git a/cmake/etc/profile.d/lammps.csh.in b/cmake/etc/profile.d/lammps.csh.in index 42f222d67c..1c13583914 100644 --- a/cmake/etc/profile.d/lammps.csh.in +++ b/cmake/etc/profile.d/lammps.csh.in @@ -1,4 +1,4 @@ # set environment for LAMMPS and msi2lmp executables # to find potential and force field files -if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS @LAMMPS_POTENTIALS_DIR@ -if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY @LAMMPS_FRC_FILES_DIR@ +if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS @LAMMPS_INSTALL_DATADIR@/potentials +if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY @LAMMPS_INSTALL_DATADIR@/frc_files diff --git a/cmake/etc/profile.d/lammps.sh.in b/cmake/etc/profile.d/lammps.sh.in index c1967cb5b2..1542a8982f 100644 --- a/cmake/etc/profile.d/lammps.sh.in +++ b/cmake/etc/profile.d/lammps.sh.in @@ -1,5 +1,5 @@ # set environment for LAMMPS and msi2lmp executables # to find potential and force field files -LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS-@LAMMPS_POTENTIALS_DIR@} -MSI2LMP_LIBRARY=${MSI2LMP_LIBRARY-@LAMMPS_FRC_FILES_DIR@} +LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS-@LAMMPS_INSTALL_DATADIR@/potentials} +MSI2LMP_LIBRARY=${MSI2LMP_LIBRARY-@LAMMPS_INSTALL_DATADIR@/frc_files} export LAMMPS_POTENTIALS MSI2LMP_LIBRARY diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index b53e5a7b93..920b377e48 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -3,9 +3,9 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-INTEL USER-MANIFOLD - USER-MEAMC USER-MESO USER-MISC USER-MOFFF USER-MOLFILE USER-OMP - USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD USER-SMD - USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF) + USER-MEAMC USER-MESO USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE + USER-OMP USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD + USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF) foreach(PKG ${WIN_PACKAGES}) set(PKG_${PKG} ON CACHE BOOL "" FORCE) @@ -14,4 +14,4 @@ endforeach() set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE) set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE) set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE) -set(INTEL_LRT_MODE "none" CACHE STRING "" FORCE) +set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer") diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 35ad7ba55c..eed560b995 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -4,10 +4,10 @@ set(ALL_PACKAGES ASPHERE CLASS2 COLLOID CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MISC MOLECULE OPT PERI - PYTHON QEQ REPLICA RIGID SHOCK SRD VORONOI + PYTHON QEQ REPLICA RIGID SHOCK SNAP SRD VORONOI USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-FEP USER-MEAMC USER-MESO - USER-MISC USER-MOFFF USER-OMP USER-PLUMED USER-PHONON USER-REAXC + USER-MISC USER-MOFFF USER-OMP USER-PHONON USER-REAXC USER-SPH USER-SMD USER-UEF USER-YAFF) foreach(PKG ${ALL_PACKAGES}) diff --git a/doc/.gitignore b/doc/.gitignore index 88679898a8..ca450f00f9 100644 --- a/doc/.gitignore +++ b/doc/.gitignore @@ -6,3 +6,5 @@ /LAMMPS.mobi /Manual.pdf /Developer.pdf +/doctrees +/docenv diff --git a/doc/Makefile b/doc/Makefile index 5c679440b8..a3c4906cec 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -1,12 +1,12 @@ # Makefile for LAMMPS documentation SHELL = /bin/bash -SHA1 = $(shell echo ${USER}-${PWD} | python utils/sha1sum.py) -BUILDDIR = /tmp/lammps-docs-$(SHA1) -RSTDIR = $(BUILDDIR)/rst +BUILDDIR = ${CURDIR} +RSTDIR = $(BUILDDIR)/src +TXTDIR = $(BUILDDIR)/txt VENV = $(BUILDDIR)/docenv TXT2RST = $(VENV)/bin/txt2rst -ANCHORCHECK = $(VENV)/bin/doc_anchor_check +ANCHORCHECK = $(VENV)/bin/rst_anchor_check PYTHON = $(shell which python3) VIRTUALENV = virtualenv @@ -28,10 +28,10 @@ HAS_VIRTUALENV = YES endif SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') -SOURCES=$(filter-out $(wildcard src/lammps_commands*.txt) src/lammps_support.txt src/lammps_tutorials.txt,$(wildcard src/*.txt)) -OBJECTS=$(SOURCES:src/%.txt=$(RSTDIR)/%.rst) +SOURCES=$(filter-out $(wildcard $(TXTDIR)/lammps_commands*.txt) $(TXTDIR)/lammps_support.txt $(TXTDIR)/lammps_tutorials.txt,$(wildcard $(TXTDIR)/*.txt)) +OBJECTS=$(SOURCES:$(TXTDIR)/%.txt=$(RSTDIR)/%.rst) -.PHONY: help clean-all clean epub mobi html pdf old venv spelling anchor_check +.PHONY: help clean-all clean epub mobi rst html pdf venv spelling anchor_check style_check # ------------------------------------------ @@ -39,36 +39,38 @@ help: @echo "Please use \`make ' where is one of" @echo " html create HTML doc pages in html dir" @echo " pdf create Developer.pdf and Manual.pdf in this dir" - @echo " old create old-style HTML doc pages and Manual.pdf in old dir" @echo " fetch fetch HTML and PDF files from LAMMPS web site" @echo " epub create ePUB format manual for e-book readers" @echo " mobi convert ePUB to MOBI format manual for e-book readers (e.g. Kindle)" @echo " (requires ebook-convert tool from calibre)" @echo " clean remove all intermediate RST files" @echo " clean-all reset the entire build environment" - @echo " txt2html build txt2html tool" @echo " anchor_check scan for duplicate anchor labels" + @echo " style_check check for complete and consistent style lists" @echo " spelling spell-check the manual" # ------------------------------------------ clean-all: clean - rm -rf $(BUILDDIR)/* utils/txt2html/txt2html.exe + rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees clean: - rm -rf $(RSTDIR) html old epub latex + rm -rf html epub latex rm -rf spelling clean-spelling: rm -rf spelling +rst: clean $(OBJECTS) $(ANCHORCHECK) + html: $(OBJECTS) $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ;\ - cp -r src/* $(RSTDIR)/ ;\ sphinx-build $(SPHINXEXTRA) -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ echo "############################################" ;\ - doc_anchor_check src/*.txt ;\ + rst_anchor_check src/*.rst ;\ + env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ + python utils/check-styles.py -s ../src -d src ;\ echo "############################################" ;\ deactivate ;\ ) @@ -88,8 +90,7 @@ spelling: $(OBJECTS) utils/sphinx-config/false_positives.txt @(\ . $(VENV)/bin/activate ;\ pip install sphinxcontrib-spelling ;\ - cp -r src/* $(RSTDIR)/ ;\ - cp utils/sphinx-config/false_positives.txt $(RSTDIR)/ ;\ + cp utils/sphinx-config/false_positives.txt $(RSTDIR)/ ;\ sphinx-build -b spelling -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) spelling ;\ deactivate ;\ ) @@ -102,7 +103,6 @@ epub: $(OBJECTS) @cp src/JPG/*.* epub/JPG @(\ . $(VENV)/bin/activate ;\ - cp -r src/* $(RSTDIR)/ ;\ sphinx-build $(SPHINXEXTRA) -b epub -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\ deactivate ;\ ) @@ -124,25 +124,27 @@ pdf: $(OBJECTS) $(ANCHORCHECK) cd ../../; \ ) @(\ - . $(VENV)/bin/activate ;\ - cp -r src/* $(RSTDIR)/ ;\ - sphinx-build $(SPHINXEXTRA) -b latex -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\ - echo "############################################" ;\ - doc_anchor_check src/*.txt ;\ - echo "############################################" ;\ - deactivate ;\ + . $(VENV)/bin/activate ;\ + sphinx-build $(SPHINXEXTRA) -b latex -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\ + echo "############################################" ;\ + rst_anchor_check src/*.rst ;\ + env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ + python utils/check-styles.py -s ../src -d src ;\ + echo "############################################" ;\ + deactivate ;\ ) @cd latex && \ - sed 's/latexmk -pdf -dvi- -ps-/pdflatex/g' Makefile > temp && \ - mv temp Makefile && \ - sed 's/\\begin{equation}//g' LAMMPS.tex > tmp.tex && \ - mv tmp.tex LAMMPS.tex && \ - sed 's/\\end{equation}//g' LAMMPS.tex > tmp.tex && \ - mv tmp.tex LAMMPS.tex && \ - make && \ - make && \ - mv LAMMPS.pdf ../Manual.pdf && \ - cd ../; + sed 's/latexmk -pdf -dvi- -ps-/pdflatex/g' Makefile > temp && \ + mv temp Makefile && \ + sed 's/\\begin{equation}//g' LAMMPS.tex > tmp.tex && \ + mv tmp.tex LAMMPS.tex && \ + sed 's/\\end{equation}//g' LAMMPS.tex > tmp.tex && \ + mv tmp.tex LAMMPS.tex && \ + make && \ + make && \ + make && \ + mv LAMMPS.pdf ../Manual.pdf && \ + cd ../; @rm -rf latex/_sources @rm -rf latex/PDF @rm -rf latex/USER @@ -154,27 +156,6 @@ pdf: $(OBJECTS) $(ANCHORCHECK) @rm -rf latex/USER/*/*.[sg]* @echo "Build finished. Manual.pdf and Developer.pdf are in this directory." -old: utils/txt2html/txt2html.exe - @rm -rf old - @mkdir old; mkdir old/Eqs; mkdir old/JPG; mkdir old/PDF - @cd src; ../utils/txt2html/txt2html.exe -b *.txt; \ - mv *.html ../old; \ - cp Eqs/*.jpg ../old/Eqs; \ - cp JPG/* ../old/JPG; \ - cp PDF/* ../old/PDF; - @( set -e;\ - cd src/Developer; \ - pdflatex developer; \ - pdflatex developer; \ - mv developer.pdf ../../old/Developer.pdf; \ - cd ../../old; \ - for s in `echo ../src/*.txt | sed -e 's,\.\./src/,,g' -e 's/ \(pairs\|bonds\|angles\|dihedrals\|impropers\|commands_list\|fixes\|computes\).txt/ /g' | sed -e 's,\.txt,\.html,g'` ; \ - do grep -q ^$$s ../src/lammps.book || \ - echo WARNING: doc file $$s missing in src/lammps.book; done; \ - htmldoc --batch ../src/lammps.book; \ - ) - - fetch: @rm -rf html_www Manual_www.pdf Developer_www.pdf @curl -s -o Manual_www.pdf http://lammps.sandia.gov/doc/Manual.pdf @@ -183,21 +164,23 @@ fetch: @tar xzf lammps-doc.tar.gz @rm -f lammps-doc.tar.gz -txt2html: utils/txt2html/txt2html.exe - anchor_check : $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ;\ - doc_anchor_check src/*.txt ;\ + rst_anchor_check src/*.txt ;\ + deactivate ;\ + ) + +style_check : + @(\ + . $(VENV)/bin/activate ;\ + python utils/check-styles.py -s ../src -d src ;\ deactivate ;\ ) # ------------------------------------------ -utils/txt2html/txt2html.exe: utils/txt2html/txt2html.cpp - g++ -O -Wall -o $@ $< - -$(RSTDIR)/%.rst : src/%.txt $(TXT2RST) +$(RSTDIR)/%.rst : $(TXTDIR)/%.txt $(TXT2RST) @(\ mkdir -p $(RSTDIR) ; \ . $(VENV)/bin/activate ;\ diff --git a/doc/README b/doc/README index 6db4ba3ca7..1416584eed 100644 --- a/doc/README +++ b/doc/README @@ -5,7 +5,7 @@ sub-directories and optionally 2 PDF files and an ePUB file: src content files for LAMMPS documentation html HTML version of the LAMMPS manual (see html/Manual.html) -tools tools and settings for building the documentation +utils utilities and settings for building the documentation Manual.pdf large PDF version of entire manual Developer.pdf small PDF with info about how LAMMPS is structured LAMMPS.epub Manual in ePUB format @@ -25,17 +25,12 @@ the fetched documentation will include those changes (but your source code will not, unless you update your local repository). (b) You can build the HTML and PDF files yourself, by typing "make -html" followed by "make pdf". Note that the PDF make requires the -HTML files already exist. This requires various tools including -Sphinx, which the build process will attempt to download and install -on your system, if not already available. See more details below. - -(c) You can genererate an older, simpler, less-fancy style of HTML -documentation by typing "make old". This will create an "old" -directory. This can be useful if (b) does not work on your box for -some reason, or you want to quickly view the HTML version of a doc -page you have created or edited yourself within the src directory. -E.g. if you are planning to submit a new feature to LAMMPS. +html" or by "make pdf", respectively. This requires various tools +including the Python documentation processing tool Sphinx, which the +build process will attempt to download and install on your system into +a python virtual environment, if not already available. The PDF file +will require a working LaTeX installation with several add-on packages +in addition to the Python/Sphinx setup. See more details below. ---------------- @@ -46,11 +41,10 @@ Options: make html # generate HTML in html dir using Sphinx make pdf # generate 2 PDF files (Manual.pdf,Developer.pdf) - # in this dir via htmldoc and pdflatex -make old # generate old-style HTML pages in old dir via txt2html + # in this dir via Sphinx and PDFLaTeX make fetch # fetch HTML doc pages and 2 PDF files from web site # as a tarball and unpack into html dir and 2 PDFs -make epub # generate LAMMPS.epub in ePUB format using Sphinx +make epub # generate LAMMPS.epub in ePUB format using Sphinx make clean # remove intermediate RST files created by HTML build make clean-all # remove entire build folder and any cached data @@ -94,8 +88,17 @@ This will install virtualenv from the Python Package Index. Installing prerequisites for PDF build -[TBA] - +Same as for HTML plus a compatible LaTeX installation with +support for PDFLaTeX. Also the following LaTeX packages need +to be installed (e.g. from texlive): +- amsmath +- babel +- cmap +- fncychap +- geometry +- hyperref +- hypcap +- times ---------------- Installing prerequisites for epub build @@ -103,7 +106,11 @@ Installing prerequisites for epub build ## ePUB Same as for HTML. This uses the same tools and configuration -files as the HTML tree. +files as the HTML tree. The ePUB format conversion currently +does not support processing mathematical expressions via MathJAX, +so there will be limitations on some pages. For the time being +until this is resolved, building and using the PDF format file +is recommended instead. For converting the generated ePUB file to a mobi format file (for e-book readers like Kindle, that cannot read ePUB), you diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md new file mode 100644 index 0000000000..132f2ec4eb --- /dev/null +++ b/doc/include-file-conventions.md @@ -0,0 +1,133 @@ +# Outline of include file conventions in LAMMPS + +This purpose of this document is to provide a point of reference +for LAMMPS developers and contributors as to what include files +and definitions to put where into LAMMPS source. +Last change 2019-07-05 + +## Table of Contents + + * [Motivation](#motivation) + * [Rules](#rules) + * [Tools](#tools) + * [Legacy Code](#legacy-code) + +## Motivation + +The conventions outlined in this document are supposed to help make +maintenance of the LAMMPS software easier. By trying to achieve +consistency across files contributed by different developers, it will +become easier for the code maintainers to modify and adjust files and, +overall, the chance for errors or portability issues will be reduced. +The rules employed are supposed to minimize naming conflicts and +simplify dependencies between files and thus speed up compilation. They +may, as well, make otherwise hidden dependencies visible. + +## Rules + +Below are the various rules that are applied. Not all are enforced +strictly and automatically. If there are no significant side effects, +exceptions may be possible for cases where a full compliance to the +rules may require a large effort compared to the benefit. + +### Core Files Versus Package Files + +All rules listed below are most strictly observed for core LAMMPS files, +which are the files that are not part of a package, and the files of the +packages MOLECULE, MANYBODY, KSPACE, and RIGID. On the other end of +the spectrum are USER packages and legacy packages that predate these +rules and thus may not be fully compliant. Also, new contributions +will be checked more closely, while existing code will be incrementally +adapted to the rules as time and required effort permits. + +### System Versus Local Header Files + +All system- or library-provided include files are included with angular +brackets (examples: `#include ` or `#include `) while +include files provided with LAMMPS are included with double quotes +(examples: `#include "pointers.h"` or `#include "compute_temp.h"`). + +For headers declaring functions of the C-library, the corresponding +C++ versions should be included (examples: `#include ` or +`#include `). However, these includes are limited to those defined +in the C++98 standard. Some files thus must use the older style until +the minimum C++ standard requirement of LAMMPS is lifted to C++11 or +even beyond (examples: `#include ` versus `#include ` +or `#include ` versus `#include `). + +### C++ Standard Compliance + +LAMMPS core files currently correspond to the C++98 standard. Files +requiring C++11 or later are only permitted in (optional) packages +and particularly packages that are not part of the list of commonly +used packages such as MOLECULE, KSPACE, MANYBODY, or RIGID. + +Also, LAMMPS uses the C-style stdio library for I/O instead of iostreams. +Since using both at the same time can cause problems, iostreams should +be avoided where possible. + +### Lean Header Files + +Header files will typically contain the definition of a (single) class. +These header files should have as few include statements as possible. +This is particularly important for classes that implement a "style" and +thus use a macro of the kind `SomeStyle(some/name,SomeName)`. These will +all be included in the auto-generated `"some_style.h"` files which +results in a high potential for direct or indirect symbol name clashes. + +In the ideal case, the header would only include one file defining the +parent class. That would typically be either `#include "pointers.h"` for +the `Pointers` class, or a header of a class derived from it like +`#include "pair.h"` for the `Pair` class and so on. References to other +classes inside the class should be make through pointers, for which forward +declarations (inside the `LAMMPS_NS` or the new class' namespace) can +be employed. The full definition will then be included into the corresponding +implementation file. In the given example from above, the header file +would be called `some_name.h` and the implementation `some_name.cpp` (all +lower case with underscores, while the class itself would be in camel case +and no underscores `SomeName`, and the style name with lower case names separated by +a forward slash). + +### Implementation Files + +In the implementation files (typically, those would have the same base name +as the corresponding header with a .cpp extension instead of .h) include +statements should follow the "include what you use" principle. + +### Order of Include Statements + +Include files should be included in this order: +* the header matching the implementation (`some_class.h` for file `some_class.cpp`) +* mpi.h +* system and library headers (anything that is using angular brackets; C-library headers first, then C++) +* LAMMPS local headers (preferably in alphabetical order) + +### Special Cases and Exceptions + +#### pointers.h + +The `pointer.h` header file also includes `cstdio` and `lmptype.h` +(and through it `stdint.h`, `intttypes.h`, cstdlib, and `climits`). +This means any header including `pointers.h` can assume that `FILE`, +`NULL`, `INT_MAX` are defined. + +## Tools + +The [Include What You Use tool](https://include-what-you-use.org/) +can be used to provide supporting information about compliance with +the rules listed here. There are some limitations and the IWYU tool +may give incorrect advice. The tools is activated by setting the +CMake variable `CMAKE_CXX_INCLUDE_WHAT_YOU_USE` variable to the +path of the `include-what-you-use` command. When activated, the +tool will be run after each compilation and provide suggestions for +which include files should be added or removed. + +## Legacy Code + +A lot of code predates the application of the rules in this document +and the rules themselves are a moving target. So there are going to be +significant chunks of code that do not fully comply. This applies +for example to the USER-REAXC, or the USER-ATC package. The LAMMPS +developers are dedicated to make an effort to improve the compliance +and welcome volunteers wanting to help with the process. + diff --git a/doc/lammps.1 b/doc/lammps.1 index f4a801779a..4355e64961 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "5 June 2019" "2019-06-05" +.TH LAMMPS "9 January 2020" "2020-01-09" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/.gitignore b/doc/src/.gitignore new file mode 100644 index 0000000000..e0b9693457 --- /dev/null +++ b/doc/src/.gitignore @@ -0,0 +1,3 @@ +/Eqs +/JPG +/false_positives.txt diff --git a/doc/src/Build.rst b/doc/src/Build.rst new file mode 100644 index 0000000000..2eba3ddd48 --- /dev/null +++ b/doc/src/Build.rst @@ -0,0 +1,28 @@ +Build LAMMPS +************ + +LAMMPS can be built as an executable or library from source code via +either traditional makefiles (which may require manual editing) +for use with GNU make or gmake, or a build environment generated by CMake +(Unix Makefiles, Xcode, Visual Studio, KDevelop or more). As an +alternative you can download a package with pre-built executables +as described on the :doc:`Install ` doc page. + + +.. toctree:: + :maxdepth: 1 + + Build_cmake + Build_make + Build_link + Build_basics + Build_settings + Build_package + Build_extras + Build_windows + Build_development + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst new file mode 100644 index 0000000000..cf77c81e69 --- /dev/null +++ b/doc/src/Build_basics.rst @@ -0,0 +1,437 @@ +Basic build options +=================== + +The following topics are covered on this page, for building both with +CMake and make: + +* :ref:`Serial vs parallel build ` +* :ref:`Choice of compiler and compile/link options ` +* :ref:`Build LAMMPS as an executable or a library ` +* :ref:`Build the LAMMPS documentation ` +* :ref:`Install LAMMPS after a build ` + + +---------- + + +.. _serial: + +Serial vs parallel build +------------------------------------- + +LAMMPS can be built to run in parallel using the ubiquitous `MPI (message-passing interface) `_ +library. Or it can built to run on a single processor (serial) +without MPI. It can also be built with support for OpenMP threading +(see more discussion below). + +**CMake variables**\ : + + +.. parsed-literal:: + + -D BUILD_MPI=value # yes or no, default is yes if CMake finds MPI, else no + -D BUILD_OMP=value # yes or no (default) + -D LAMMPS_MACHINE=name # name = mpi, serial, mybox, titan, laptop, etc + # no default value + +The executable created by CMake (after running make) is lmp\_name. If +the LAMMPS\_MACHINE variable is not specified, the executable is just +lmp. Using BUILD\_MPI=no will produce a serial executable. + +**Traditional make**\ : + + +.. parsed-literal:: + + cd lammps/src + make mpi # parallel build, produces lmp_mpi using Makefile.mpi + make serial # serial build, produces lmp_serial using Makefile/serial + make mybox # uses Makefile.mybox to produce lmp_mybox + +Serial build (see src/MAKE/Makefile.serial): + + +.. parsed-literal:: + + MPI_INC = -I../STUBS + MPI_PATH = -L../STUBS + MPI_LIB = -lmpi_stubs + +For a parallel build, if MPI is installed on your system in the usual +place (e.g. under /usr/local), you do not need to specify the 3 +variables MPI\_INC, MPI\_PATH, MPI\_LIB. The MPI wrapper on the compiler +(e.g. mpicxx, mpiCC) knows where to find the needed include and +library files. Failing this, these 3 variables can be used to specify +where the mpi.h file (MPI\_INC), and the MPI library files (MPI\_PATH) +are found, and the name of the library files (MPI\_LIB). + +For a serial build, you need to specify the 3 variables, as shown +above. + +For a serial LAMMPS build, use the dummy MPI library provided in +src/STUBS. You also need to build the STUBS library for your platform +before making LAMMPS itself. A "make serial" build does this for. +Otherwise, type "make mpi-stubs" from the src directory, or "make" +from the src/STUBS dir. If the build fails, you will need to edit the +STUBS/Makefile for your platform. + +The file STUBS/mpi.c provides a CPU timer function called MPI\_Wtime() +that calls gettimeofday() . If your system doesn't support +gettimeofday() , you'll need to insert code to call another timer. +Note that the ANSI-standard function clock() rolls over after an hour +or so, and is therefore insufficient for timing long LAMMPS +simulations. + +**CMake and make info**\ : + +If you are installing MPI yourself, we recommend MPICH2 from Argonne +National Laboratory or OpenMPI. MPICH can be downloaded from the +`Argonne MPI site `_. +OpenMPI can be downloaded from the `OpenMPI site `_. Other MPI packages should also work. +If you are running on a large parallel machine, your system admins or +the vendor should have already installed a version of MPI, which is +likely to be faster than a self-installed MPICH or OpenMPI, so find +out how to build and link with it. + +The majority of OpenMP (threading) support in LAMMPS is provided by +the USER-OMP package; see the :doc:`Speed omp ` doc page for +details. The USER-INTEL package also provides OpenMP support (it is +compatible with USER-OMP) and adds vectorization support when compiled +with the Intel compilers on top of that. Also, the KOKKOS package can +be compiled for using OpenMP threading. + +However, there are a few commands in LAMMPS that have native OpenMP +support. These are commands in the MPIIO, SNAP, USER-DIFFRACTION, and +USER-DPD packages. In addition some packages support OpenMP threading +indirectly through the libraries they interface to: e.g. LATTE and +USER-COLVARS. See the :doc:`Packages details ` doc +page for more info on these packages and the doc pages for their +respective commands for OpenMP threading info. + +For CMake, if you use BUILD\_OMP=yes, you can use these packages and +turn on their native OpenMP support and turn on their native OpenMP +support at run time, by setting the OMP\_NUM\_THREADS environment +variable before you launch LAMMPS. + +For building via conventional make, the CCFLAGS and LINKFLAGS +variables in Makefile.machine need to include the compiler flag that +enables OpenMP. For GNU compilers it is -fopenmp. For (recent) Intel +compilers it is -qopenmp. If you are using a different compiler, +please refer to its documentation. + +.. _default-none-issues: + +**OpenMP Compiler compatibility info**\ : + +Some compilers do not fully support the 'default(none)' directive +and others (e.g. GCC version 9 and beyond) may implement OpenMP 4.0 +semantics, which are incompatible with the OpenMP 3.1 directives used +in LAMMPS (for maximal compatibility with compiler versions in use). +In those case, all 'default(none)' directives (which aid in detecting +incorrect and unwanted sharing) can be replaced with 'default(shared)' +while dropping all 'shared()' directives. The script +'src/USER-OMP/hack\_openmp\_for\_pgi\_gcc9.sh' can be used to automate +this conversion. + + +---------- + + +.. _compile: + +Choice of compiler and compile/link options +--------------------------------------------------------- + +The choice of compiler and compiler flags can be important for +performance. Vendor compilers can produce faster code than +open-source compilers like GNU. On boxes with Intel CPUs, we suggest +trying the `Intel C++ compiler `_. + +.. _intel: https://software.intel.com/en-us/intel-compilers + + + +On parallel clusters or supercomputers which use "modules" for their +compile/link environments, you can often access different compilers by +simply loading the appropriate module before building LAMMPS. + +**CMake variables**\ : + + +.. parsed-literal:: + + -D CMAKE_CXX_COMPILER=name # name of C++ compiler + -D CMAKE_C_COMPILER=name # name of C compiler + -D CMAKE_Fortran_COMPILER=name # name of Fortran compiler + + -D CMAKE_CXX_FLAGS=string # flags to use with C++ compiler + -D CMAKE_C_FLAGS=string # flags to use with C compiler + -D CMAKE_Fortran_FLAGS=string # flags to use with Fortran compiler + +By default CMake will use a compiler it finds and it will add +optimization flags appropriate to that compiler and any :doc:`accelerator packages ` you have included in the build. + +You can tell CMake to look for a specific compiler with these variable +settings. Likewise you can specify the FLAGS variables if you want to +experiment with alternate optimization flags. You should specify all +3 compilers, so that the small number of LAMMPS source files written +in C or Fortran are built with a compiler consistent with the one used +for all the C++ files: + + +.. parsed-literal:: + + Building with GNU Compilers: + cmake ../cmake -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran + Building with Intel Compilers: + cmake ../cmake -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DCMAKE_Fortran_COMPILER=ifort + Building with LLVM/Clang Compilers: + cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_Fortran_COMPILER=flang + +.. note:: + + When the cmake command completes, it prints info to the screen + as to which compilers it is using, and what flags will be used in the + compilation. Note that if the top-level compiler is mpicxx, it is + simply a wrapper on a real compiler. The underlying compiler info is + what will be listed in the CMake output. You should check to insure + you are using the compiler and optimization flags are the ones you + want. + +**Makefile.machine settings**\ : + +Parallel build (see src/MAKE/Makefile.mpi): + + +.. parsed-literal:: + + CC = mpicxx + CCFLAGS = -g -O3 + LINK = mpicxx + LINKFLAGS = -g -O + +Serial build (see src/MAKE/Makefile.serial): + + +.. parsed-literal:: + + CC = g++ + CCFLAGS = -g -O3 + LINK = g++ + LINKFLAGS = -g -O + +The "compiler/linker settings" section of a Makefile.machine lists +compiler and linker settings for your C++ compiler, including +optimization flags. You should always use mpicxx or mpiCC for +a parallel build, since these compiler wrappers will include +a variety of settings appropriate for your MPI installation. + +.. note:: + + If you build LAMMPS with any :doc:`accelerator packages ` included, they have specific + optimization flags that are either required or recommended for optimal + performance. You need to include these in the CCFLAGS and LINKFLAGS + settings above. For details, see the individual package doc pages + listed on the :doc:`Speed packages ` doc page. Or + examine these files in the src/MAKE/OPTIONS directory. They + correspond to each of the 5 accelerator packages and their hardware + variants: + + +.. parsed-literal:: + + Makefile.opt # OPT package + Makefile.omp # USER-OMP package + Makefile.intel_cpu # USER-INTEL package for CPUs + Makefile.intel_coprocessor # USER-INTEL package for KNLs + Makefile.gpu # GPU package + Makefile.kokkos_cuda_mpi # KOKKOS package for GPUs + Makefile.kokkos_omp # KOKKOS package for CPUs (OpenMP) + Makefile.kokkos_phi # KOKKOS package for KNLs (OpenMP) + + +---------- + + +.. _exe: + +Build LAMMPS as an executable or a library +---------------------------------------------------- + +LAMMPS can be built as either an executable or as a static or shared +library. The LAMMPS library can be called from another application or +a scripting language. See the :doc:`Howto couple ` doc +page for more info on coupling LAMMPS to other codes. See the +:doc:`Python ` doc page for more info on wrapping and +running LAMMPS from Python via its library interface. + +**CMake variables**\ : + + +.. parsed-literal:: + + -D BUILD_EXE=value # yes (default) or no + -D BUILD_LIB=value # yes or no (default) + -D BUILD_SHARED_LIBS=value # yes or no (default) + -D LAMMPS_LIB_SUFFIX=name # name = mpi, serial, mybox, titan, laptop, etc + # no default value + +Setting BUILD\_EXE=no will not produce an executable. Setting +BUILD\_LIB=yes will produce a static library named liblammps.a. +Setting both BUILD\_LIB=yes and BUILD\_SHARED\_LIBS=yes will produce a +shared library named liblammps.so. If LAMMPS\_LIB\_SUFFIX is set the generated +libraries will be named liblammps\_name.a or liblammps\_name.so instead. + +**Traditional make**\ : + + +.. parsed-literal:: + + cd lammps/src + make machine # build LAMMPS executable lmp_machine + make mode=lib machine # build LAMMPS static lib liblammps_machine.a + make mode=shlib machine # build LAMMPS shared lib liblammps_machine.so + +The two library builds also create generic soft links, named +liblammps.a and liblammps.so, which point to the liblammps\_machine +files. + +**CMake and make info**\ : + +Note that for a shared library to be usable by a calling program, all +the auxiliary libraries it depends on must also exist as shared +libraries. This will be the case for libraries included with LAMMPS, +such as the dummy MPI library in src/STUBS or any package libraries in +the lib/packages directory, since they are always built as shared +libraries using the -fPIC switch. However, if a library like MPI or +FFTW does not exist as a shared library, the shared library build will +generate an error. This means you will need to install a shared +library version of the auxiliary library. The build instructions for +the library should tell you how to do this. + +As an example, here is how to build and install the `MPICH library `_, a popular open-source version of MPI, distributed by +Argonne National Lab, as a shared library in the default +/usr/local/lib location: + +.. _mpich: http://www-unix.mcs.anl.gov/mpi + + + + +.. parsed-literal:: + + ./configure --enable-shared + make + make install + +You may need to use "sudo make install" in place of the last line if +you do not have write privileges for /usr/local/lib. The end result +should be the file /usr/local/lib/libmpich.so. + + +---------- + + +.. _doc: + +Build the LAMMPS documentation +---------------------------------------- + +**CMake variable**\ : + + +.. parsed-literal:: + + -D BUILD_DOC=value # yes or no (default) + +This will create the HTML doc pages within the CMake build directory. +The reason to do this is if you want to "install" LAMMPS on a system +after the CMake build via "make install", and include the doc pages in +the install. + +**Traditional make**\ : + + +.. parsed-literal:: + + cd lammps/doc + make html # html doc pages + make pdf # single Manual.pdf file + +This will create a lammps/doc/html dir with the HTML doc pages so that +you can browse them locally on your system. Type "make" from the +lammps/doc dir to see other options. + +.. note:: + + You can also download a tarball of the documentation for the + current LAMMPS version (HTML and PDF files), from the website + `download page `_. + + +---------- + + +.. _tools: + +Build LAMMPS tools +------------------------------ + +Some tools described in :doc:`Auxiliary tools ` can be built directly +using CMake or Make. + +**CMake variable**\ : + + +.. parsed-literal:: + + -D BUILD_TOOLS=value # yes or no (default) + +The generated binaries will also become part of the LAMMPS installation (see below) + +**Traditional make**\ : + + +.. parsed-literal:: + + cd lammps/tools + make all # build all binaries of tools + make binary2txt # build only binary2txt tool + make chain # build only chain tool + make micelle2d # build only micelle2d tool + make thermo_extract # build only thermo_extract tool + + +---------- + + +.. _install: + +Install LAMMPS after a build +------------------------------------------ + +After building LAMMPS, you may wish to copy the LAMMPS executable of +library, along with other LAMMPS files (library header, doc files) to +a globally visible place on your system, for others to access. Note +that you may need super-user privileges (e.g. sudo) if the directory +you want to copy files to is protected. + +**CMake variable**\ : + + +.. parsed-literal:: + + cmake -D CMAKE_INSTALL_PREFIX=path [options ...] ../cmake + make # perform make after CMake command + make install # perform the installation into prefix + +**Traditional make**\ : + +There is no "install" option in the src/Makefile for LAMMPS. If you +wish to do this you will need to first build LAMMPS, then manually +copy the desired LAMMPS files to the appropriate system directories. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst new file mode 100644 index 0000000000..78459bb990 --- /dev/null +++ b/doc/src/Build_cmake.rst @@ -0,0 +1,245 @@ +Build LAMMPS with CMake +======================= + +This page is a short summary of how to use CMake to build LAMMPS. +Details on CMake variables that enable specific LAMMPS build options +are given on the pages linked to from the :doc:`Build ` doc page. + +Richard Berger (Temple U) has also written a `more comprehensive guide `_ +for how to use CMake to build LAMMPS. If you are new to CMake it is a +good place to start. + + +---------- + + +Building LAMMPS with CMake is a two-step process. First you use CMake +to create a build environment in a new directory. On Linux systems, +this will be based on makefiles for use with make. Then you use the +make command to build LAMMPS, which uses the created +Makefile(s). Example: + + +.. parsed-literal:: + + cd lammps # change to the LAMMPS distribution directory + mkdir build; cd build # create a new directory (folder) for build + cmake [options ...] ../cmake # configuration with (command-line) cmake + make # compilation + +The cmake command will detect available features, enable selected +packages and options, and will generate the build environment. By default +this build environment will be created for "Unix Makefiles" on most +platforms and particularly on Linux. However, alternate build tools +(e.g. Ninja) and support files for Integrated Development Environments +(IDE) like Eclipse, CodeBlocks, or Kate can be generated, too. This is +selected via the "-G" command line flag. For the rest of the documentation +we will assume that the build environment is generated for makefiles +and thus the make command will be used to compile and link LAMMPS as +indicated above, producing (by default) an executable called "lmp" and +a library called "liblammps.a" in the "build" folder. When generating +a build environment for the "Ninja" build tool, the build command would +be "ninja" instead of "make". + +If your machine has multiple CPU cores (most do these days), using a +command like "make -jN" (with N being the number of available local +CPU cores) can be much faster. If you plan to do development on +LAMMPS or need to re-compile LAMMPS repeatedly, installation of the +ccache (= Compiler Cache) software may speed up repeated compilation +even more. + +After compilation, you may optionally install the LAMMPS executable into +your system with: + + +.. parsed-literal:: + + make install # optional, copy LAMMPS executable & library elsewhere + +This will install the lammps executable and library (if requested), some +tools (if configured) and additional files like library API headers, +manpages, potential and force field files. The location of the installation +tree is set by the CMake variable "CMAKE\_INSTALL\_PREFIX" which defaults +to ${HOME}/.local + + +---------- + + +There are 3 variants of CMake: a command-line version (cmake), a text mode +UI version (ccmake), and a graphical GUI version (cmake-GUI). You can use +any of them interchangeably to configure and create the LAMMPS build +environment. On Linux all the versions produce a Makefile as their +output. See more details on each below. + +You can specify a variety of options with any of the 3 versions, which +affect how the build is performed and what is included in the LAMMPS +executable. Links to pages explaining all the options are listed on +the :doc:`Build ` doc page. + +You must perform the CMake build system generation and compilation in +a new directory you create. It can be anywhere on your local machine. +In these Build pages we assume that you are building in a directory +called "lammps/build". You can perform separate builds independently +with different options, so long as you perform each of them in a +separate directory you create. All the auxiliary files created by one +build process (executable, object files, log files, etc) are stored in +this directory or sub-directories within it that CMake creates. + +.. note:: + + To perform a CMake build, no packages can be installed or a + build been previously attempted in the LAMMPS src directory by using + "make" commands to :doc:`perform a conventional LAMMPS build `. CMake detects if this is the case and + generates an error, telling you to type "make no-all purge" in the src + directory to un-install all packages. The purge removes all the \*.h + files auto-generated by make. + +You must have CMake version 2.8 or later on your system to build +LAMMPS. A handful of LAMMPS packages (KOKKOS, LATTE, MSCG) require a +later version. CMake will print a message telling you if a later +version is required. Installation instructions for CMake are below. + +After the initial build, if you edit LAMMPS source files, or add your +own new files to the source directory, you can just re-type make from +your build directory and it will re-compile only the files that have +changed. If you want to change CMake options you can run cmake (or +ccmake or cmake-gui) again from the same build directory and alter +various options; see details below. Or you can remove the entire build +folder, recreate the directory and start over. + + +---------- + + +**Command-line version of CMake**\ : + + +.. parsed-literal:: + + cmake [options ...] /path/to/lammps/cmake # build from any dir + cmake [options ...] ../cmake # build from lammps/build + +The cmake command takes one required argument, which is the LAMMPS +cmake directory which contains the CMakeLists.txt file. + +The argument can be preceeded or followed by various CMake +command-line options. Several useful ones are: + + +.. parsed-literal:: + + -D CMAKE_INSTALL_PREFIX=path # where to install LAMMPS executable/lib if desired + -D CMAKE_BUILD_TYPE=type # type = RelWithDebInfo (default), Release, MinSizeRel, or Debug + -G output # style of output CMake generates + -DVARIABLE=value # setting for a LAMMPS feature to enable + -D VARIABLE=value # ditto, but cannot come after CMakeLists.txt dir + -C path/to/preset/file # load some CMake settings before configuring + +All the LAMMPS-specific -D variables that a LAMMPS build supports are +described on the pages linked to from the :doc:`Build ` doc page. +All of these variable names are upper-case and their values are +lower-case, e.g. -D LAMMPS\_SIZES=smallbig. For boolean values, any of +these forms can be used: yes/no, on/off, 1/0. + +On Unix/Linux machines, CMake generates a Makefile by default to +perform the LAMMPS build. Alternate forms of build info can be +generated via the -G switch, e.g. Visual Studio on a Windows machine, +Xcode on MacOS, or KDevelop on Linux. Type "cmake --help" to see the +"Generator" styles of output your system supports. + +.. note:: + + When CMake runs, it prints configuration info to the screen. + You should review this to verify all the features you requested were + enabled, including packages. You can also see what compilers and + compile options will be used for the build. Any errors in CMake + variable syntax will also be flagged, e.g. mis-typed variable names or + variable values. + +CMake creates a CMakeCache.txt file when it runs. This stores all the +settings, so that when running CMake again you can use the current +folder '.' instead of the path to the LAMMPS cmake folder as the +required argument to the CMake command. Either way the existing +settings will be inherited unless the CMakeCache.txt file is removed. + +If you later want to change a setting you can rerun cmake in the build +directory with different setting. Please note that some automatically +detected variables will not change their value when you rerun cmake. +In these cases it is usually better to first remove all the +files/directories in the build directory, or start with a fresh build +directory. + + +---------- + + +**Curses version (terminal-style menu) of CMake**\ : + + +.. parsed-literal:: + + ccmake ../cmake + +You initiate the configuration and build environment generation steps +separately. For the first you have to type **c**\ , for the second you +have to type **g**\ . You may need to type **c** multiple times, and may be +required to edit some of the entries of CMake configuration variables +in between. Please see the `ccmake manual `_ for +more information. + + +---------- + + +**GUI version of CMake**\ : + + +.. parsed-literal:: + + cmake-gui ../cmake + +You initiate the configuration and build environment generation steps +separately. For the first you have to click on the **Configure** button, +for the second you have to click on the **Generate** button. You may +need to click on **Configure** multiple times, and may be required to +edit some of the entries of CMake configuration variables in between. +Please see the `cmake-gui manual `_ +for more information. + + +---------- + + +**Installing CMake** + +Check if your machine already has CMake installed: + + +.. parsed-literal:: + + which cmake # do you have it? + which cmake3 # version 3 may have this name + cmake --version # what specific version you have + +On clusters or supercomputers which use environment modules to manage +software packages, do this: + + +.. parsed-literal:: + + module list # is a cmake module already loaded? + module avail # is a cmake module available? + module load cmake3 # load cmake module with appropriate name + +Most Linux distributions offer pre-compiled cmake packages through +their package management system. If you do not have CMake or a new +enough version, you can download the latest version at +`https://cmake.org/download/ `_. +Instructions on how to install it on various platforms can be found +`on this page `_. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst new file mode 100644 index 0000000000..7286caf7b3 --- /dev/null +++ b/doc/src/Build_development.rst @@ -0,0 +1,120 @@ +Development build options (CMake only) +====================================== + +The CMake build of LAMMPS has a few extra options which are useful during +development, testing or debugging. + + +---------- + + +.. _compilation: + +Verify compilation flags +------------------------------------------ + +Sometimes it is necessary to verify the complete sequence of compilation flags +generated by the CMake build. To enable a more verbose output during +compilation you can use the following option. + + +.. parsed-literal:: + + -D CMAKE_VERBOSE_MAKEFILE=value # value = no (default) or yes + +Another way of doing this without reconfiguration is calling make with variable VERBOSE set to 1: + + +.. parsed-literal:: + + make VERBOSE=1 + + +---------- + + +.. _sanitizer: + +Address, Undefined Behavior, and Thread Sanitizer Support +------------------------------------------------------------------------- + +Compilers such as GCC and Clang support generating binaries which use different +sanitizers to detect problems in code during run-time. They can detect `memory leaks `_, +code that runs into `undefined behavior `_ of the +language and `data races `_ in threaded code. + +The following settings allow you enable these features if your compiler supports +it. Please note that they come with a performance hit. However, they are +usually faster than using tools like Valgrind. + + +.. parsed-literal:: + + -D ENABLE_SANITIZE_ADDRESS=value # enable Address Sanitizer, value = no (default) or yes + -D ENABLE_SANITIZE_UNDEFINED=value # enable Undefined Behaviour Sanitizer, value = no (default) or yes + -D ENABLE_SANITIZE_THREAD=value # enable Thread Sanitizer, value = no (default) or yes + + +---------- + + +.. _testing: + +Code Coverage and Testing +--------------------------------------- + +We do extensive regression testing of the LAMMPS code base on a continuous +basis. Some of the logic to do this has been added to the CMake build so +developers can run the tests directly on their workstation. + +.. note:: + + this is incomplete and only represents a small subset of tests that we run + + +.. parsed-literal:: + + -D ENABLE_TESTING=value # enable simple run tests of LAMMPS, value = no (default) or yes + -D LAMMPS_TESTING_SOURCE_DIR=path # path to lammps-testing repository (option if in custom location) + -D LAMMPS_TESTING_GIT_TAG=value # version of lammps-testing repository that should be used, value = master (default) or custom git commit or tag + +If you enable testing in the CMake build it will create an additional target called "test". You can run them with: + + +.. parsed-literal:: + + make test + +The test cases used come from the lammps-testing repository. They are +derivatives of the examples folder with some modifications to make the run +faster. + +You can also collect code coverage metrics while running the tests by enabling +coverage support during building. + + +.. parsed-literal:: + + -D ENABLE_COVERAGE=value # enable coverage measurements, value = no (default) or yes + +This will also add the following targets to generate coverage reports after running the LAMMPS executable: + + +.. parsed-literal:: + + make test # run tests first! + make gen_coverage_html # generate coverage report in HTML format + make gen_coverage_xml # generate coverage report in XML format + +These reports require GCOVR to be installed. The easiest way to do this to install it via pip: + + +.. parsed-literal:: + + pip install git+https://github.com/gcovr/gcovr.git + + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst new file mode 100644 index 0000000000..2cba59bde0 --- /dev/null +++ b/doc/src/Build_extras.rst @@ -0,0 +1,1419 @@ +Packages with extra build options +================================= + +When building with some packages, additional steps may be required, +in addition to: + + +.. parsed-literal:: + + -D PKG_NAME=yes # CMake + make yes-name # make + +as described on the :doc:`Build\_package ` doc page. + +For a CMake build there may be additional optional or required +variables to set. For a build with make, a provided library under the +lammps/lib directory may need to be built first. Or an external +library may need to exist on your system or be downloaded and built. +You may need to tell LAMMPS where it is found on your system. + +This is the list of packages that may require additional steps. + ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`COMPRESS ` | :ref:`GPU ` | :ref:`KIM ` | :ref:`KOKKOS ` | :ref:`LATTE ` | :ref:`MESSAGE ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`MSCG ` | :ref:`OPT ` | :ref:`POEMS ` | :ref:`PYTHON ` | :ref:`VORONOI ` | :ref:`USER-ADIOS ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-ATC ` | :ref:`USER-AWPMD ` | :ref:`USER-COLVARS ` | :ref:`USER-H5MD ` | :ref:`USER-INTEL ` | :ref:`USER-MOLFILE ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-NETCDF ` | :ref:`USER-PLUMED ` | :ref:`USER-OMP ` | :ref:`USER-QMMM ` | :ref:`USER-QUIP ` | :ref:`USER-SCAFACOS ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-SMD ` | :ref:`USER-VTK ` | | | | | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ + + +---------- + + +.. _compress: + +COMPRESS package +------------------------------- + +To build with this package you must have the zlib compression library +available on your system. + +**CMake build**\ : + +If CMake cannot find the library, you can set these variables: + + +.. parsed-literal:: + + -D ZLIB_INCLUDE_DIR=path # path to zlib.h header file + -D ZLIB_LIBRARIES=path # path to libz.a (.so) file + +**Traditional make**\ : + +If make cannot find the library, you can edit the +lib/compress/Makefile.lammps file to specify the paths and library +name. + + +---------- + + +.. _gpu: + +GPU package +--------------------- + +To build with this package, you must choose options for precision and +which GPU hardware to build for. + +**CMake build**\ : + + +.. parsed-literal:: + + -D GPU_API=value # value = opencl (default) or cuda + -D GPU_PREC=value # precision setting + # value = double or mixed (default) or single + -D OCL_TUNE=value # hardware choice for GPU_API=opencl + # generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA) + -D GPU_ARCH=value # primary GPU hardware choice for GPU_API=cuda + # value = sm_XX, see below + # default is sm_30 + -D CUDPP_OPT=value # optimization setting for GPU_API=cuda + # enables CUDA Performance Primitives Optimizations + # value = yes (default) or no + -D CUDA_MPS_SUPPORT=value # enables some tweaks required to run with active nvidia-cuda-mps daemon + # value = yes or no (default) + +GPU\_ARCH settings for different GPU hardware is as follows: + +* sm\_12 or sm\_13 for GT200 (supported by CUDA 3.2 until CUDA 6.5) +* sm\_20 or sm\_21 for Fermi (supported by CUDA 3.2 until CUDA 7.5) +* sm\_30 or sm\_35 or sm\_37 for Kepler (supported since CUDA 5) +* sm\_50 or sm\_52 for Maxwell (supported since CUDA 6) +* sm\_60 or sm\_61 for Pascal (supported since CUDA 8) +* sm\_70 for Volta (supported since CUDA 9) +* sm\_75 for Turing (supported since CUDA 10) + +A more detailed list can be found, for example, +at `Wikipedia's CUDA article `_ + +CMake can detect which version of the CUDA toolkit is used and thus can +include support for **all** major GPU architectures supported by this toolkit. +Thus the GPU\_ARCH setting is merely an optimization, to have code for +the preferred GPU architecture directly included rather than having to wait +for the JIT compiler of the CUDA driver to translate it. + +**Traditional make**\ : + +Before building LAMMPS, you must build the GPU library in lib/gpu. +You can do this manually if you prefer; follow the instructions in +lib/gpu/README. Note that the GPU library uses MPI calls, so you must +use the same MPI library (or the STUBS library) settings as the main +LAMMPS code. This also applies to the -DLAMMPS\_BIGBIG, +-DLAMMPS\_SMALLBIG, or -DLAMMPS\_SMALLSMALL settings in whichever +Makefile you use. + +You can also build the library in one step from the lammps/src dir, +using a command like these, which simply invoke the lib/gpu/Install.py +script with the specified args: + + +.. parsed-literal:: + + make lib-gpu # print help message + make lib-gpu args="-b" # build GPU library with default Makefile.linux + make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision + make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed precision and P100 using other settings in Makefile.mpi + +Note that this procedure starts with a Makefile.machine in lib/gpu, as +specified by the "-m" switch. For your convenience, machine makefiles +for "mpi" and "serial" are provided, which have the same settings as +the corresponding machine makefiles in the main LAMMPS source +folder. In addition you can alter 4 important settings in the +Makefile.machine you start from via the corresponding -c, -a, -p, -e +switches (as in the examples above), and also save a copy of the new +Makefile if desired: + +* CUDA\_HOME = where NVIDIA CUDA software is installed on your system +* CUDA\_ARCH = sm\_XX, what GPU hardware you have, same as CMake GPU\_ARCH above +* CUDA\_PRECISION = precision (double, mixed, single) +* EXTRAMAKE = which Makefile.lammps.\* file to copy to Makefile.lammps + +The file Makefile.linux\_multi is set up to include support for multiple +GPU architectures as supported by the CUDA toolkit in use. This is done +through using the "--gencode " flag, which can be used multiple times and +thus support all GPU architectures supported by your CUDA compiler. + +If the library build is successful, 3 files should be created: +lib/gpu/libgpu.a, lib/gpu/nvc\_get\_devices, and +lib/gpu/Makefile.lammps. The latter has settings that enable LAMMPS +to link with CUDA libraries. If the settings in Makefile.lammps for +your machine are not correct, the LAMMPS build will fail, and +lib/gpu/Makefile.lammps may need to be edited. + +.. note:: + + If you re-build the GPU library in lib/gpu, you should always + un-install the GPU package in lammps/src, then re-install it and + re-build LAMMPS. This is because the compilation of files in the GPU + package uses the library settings from the lib/gpu/Makefile.machine + used to build the GPU library. + + +---------- + + +.. _kim: + +KIM package +--------------------- + +To build with this package, the KIM library with API v2 must be downloaded +and built on your system. It must include the KIM models that you want to +use with LAMMPS. If you want to use the :doc:`kim\_query ` +command, you also need to have libcurl installed with the matching +development headers and the curl-config tool. + +See `Obtaining KIM Models `_ to +learn how to install a pre-build binary of the OpenKIM Repository of Models. +See the list of all KIM models here: https://openkim.org/browse/models + +(Also note that when downloading and installing from source +the KIM API library with all its models, may take a long time (tens of +minutes to hours) to build. Of course you only need to do that once.) + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_KIM=value # download OpenKIM API v2 for build, value = no (default) or yes + -D LMP_DEBUG_CURL=value # set libcurl verbose mode on/off, value = off (default) or on + -D LMP_NO_SSL_CHECK=value # tell libcurl to not verify the peer, value = no (default) or yes + +If DOWNLOAD\_KIM is set, the KIM library will be downloaded and built +inside the CMake build directory. If the KIM library is already on +your system (in a location CMake cannot find it), set the PKG\_CONFIG\_PATH +environment variable so that libkim-api can be found. + +For using OpenKIM web queries in LAMMPS. + +If LMP\_DEBUG\_CURL is set, the libcurl verbose mode will be on, and any +libcurl calls within the KIM web query display a lot of information about +libcurl operations. You hardly ever want this set in production use, you will +almost always want this when you debug/report problems. + +The libcurl performs peer SSL certificate verification by default. This +verification is done using a CA certificate store that the SSL library can +use to make sure the peer's server certificate is valid. If SSL reports an +error ("certificate verify failed") during the handshake and thus refuses +further communication with that server, you can set LMP\_NO\_SSL\_CHECK. +If LMP\_NO\_SSL\_CHECK is set, libcurl does not verify the peer and connection +succeeds regardless of the names in the certificate. This option is insecure. +As an alternative, you can specify your own CA cert path by setting the +environment variable CURL\_CA\_BUNDLE to the path of your choice. A call to the +KIM web query would get this value from the environmental variable. + +**Traditional make**\ : + +You can download and build the KIM library manually if you prefer; +follow the instructions in lib/kim/README. You can also do it in one +step from the lammps/src dir, using a command like these, which simply +invoke the lib/kim/Install.py script with the specified args. + + +.. parsed-literal:: + + make lib-kim # print help message + make lib-kim args="-b " # (re-)install KIM API lib with only example models + make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model + make lib-kim args="-b -a everything" # install KIM API lib with all models + make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver + make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location + make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver + + +---------- + + +.. _kokkos: + +KOKKOS package +--------------------------- + +To build with this package, you must choose which hardware you want to +build for, either CPUs (multi-threading via OpenMP) or KNLs (OpenMP) +or GPUs (NVIDIA Cuda). + +For a CMake or make build, these are the possible choices for the +KOKKOS\_ARCH settings described below. Note that for CMake, these are +really Kokkos variables, not LAMMPS variables. Hence you must use +case-sensitive values, e.g. BDW, not bdw. + +* ARMv80 = ARMv8.0 Compatible CPU +* ARMv81 = ARMv8.1 Compatible CPU +* ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU +* BGQ = IBM Blue Gene/Q CPUs +* Power8 = IBM POWER8 CPUs +* Power9 = IBM POWER9 CPUs +* SNB = Intel Sandy/Ivy Bridge CPUs +* HSW = Intel Haswell CPUs +* BDW = Intel Broadwell Xeon E-class CPUs +* SKX = Intel Sky Lake Xeon E-class HPC CPUs (AVX512) +* KNC = Intel Knights Corner Xeon Phi +* KNL = Intel Knights Landing Xeon Phi +* Kepler30 = NVIDIA Kepler generation CC 3.0 +* Kepler32 = NVIDIA Kepler generation CC 3.2 +* Kepler35 = NVIDIA Kepler generation CC 3.5 +* Kepler37 = NVIDIA Kepler generation CC 3.7 +* Maxwell50 = NVIDIA Maxwell generation CC 5.0 +* Maxwell52 = NVIDIA Maxwell generation CC 5.2 +* Maxwell53 = NVIDIA Maxwell generation CC 5.3 +* Pascal60 = NVIDIA Pascal generation CC 6.0 +* Pascal61 = NVIDIA Pascal generation CC 6.1 +* Volta70 = NVIDIA Volta generation CC 7.0 +* Volta72 = NVIDIA Volta generation CC 7.2 +* Turing75 = NVIDIA Turing generation CC 7.5 + +**CMake build**\ : + +For multicore CPUs using OpenMP, set these 2 variables. + + +.. parsed-literal:: + + -D KOKKOS_ARCH=archCPU # archCPU = CPU from list above + -D KOKKOS_ENABLE_OPENMP=yes + +For Intel KNLs using OpenMP, set these 2 variables: + + +.. parsed-literal:: + + -D KOKKOS_ARCH=KNL + -D KOKKOS_ENABLE_OPENMP=yes + +For NVIDIA GPUs using CUDA, set these 4 variables: + + +.. parsed-literal:: + + -D KOKKOS_ARCH="archCPU;archGPU" # archCPU = CPU from list above that is hosting the GPU + # archGPU = GPU from list above + -D KOKKOS_ENABLE_CUDA=yes + -D KOKKOS_ENABLE_OPENMP=yes + -D CMAKE_CXX_COMPILER=wrapper # wrapper = full path to Cuda nvcc wrapper + +The wrapper value is the Cuda nvcc compiler wrapper provided in the +Kokkos library: lib/kokkos/bin/nvcc\_wrapper. The setting should +include the full path name to the wrapper, e.g. + + +.. parsed-literal:: + + -D CMAKE_CXX_COMPILER=/home/username/lammps/lib/kokkos/bin/nvcc_wrapper + +**Traditional make**\ : + +Choose which hardware to support in Makefile.machine via +KOKKOS\_DEVICES and KOKKOS\_ARCH settings. See the +src/MAKE/OPTIONS/Makefile.kokkos\* files for examples. + +For multicore CPUs using OpenMP: + + +.. parsed-literal:: + + KOKKOS_DEVICES = OpenMP + KOKKOS_ARCH = archCPU # archCPU = CPU from list above + +For Intel KNLs using OpenMP: + + +.. parsed-literal:: + + KOKKOS_DEVICES = OpenMP + KOKKOS_ARCH = KNL + +For NVIDIA GPUs using CUDA: + + +.. parsed-literal:: + + KOKKOS_DEVICES = Cuda + KOKKOS_ARCH = archCPU,archGPU # archCPU = CPU from list above that is hosting the GPU + # archGPU = GPU from list above + +For GPUs, you also need these 2 lines in your Makefile.machine before +the CC line is defined, in this case for use with OpenMPI mpicxx. The +2 lines define a nvcc wrapper compiler, which will use nvcc for +compiling CUDA files and use a C++ compiler for non-Kokkos, non-CUDA +files. + + +.. parsed-literal:: + + KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) + export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper + CC = mpicxx + + +---------- + + +.. _latte: + +LATTE package +------------------------- + +To build with this package, you must download and build the LATTE +library. + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_LATTE=value # download LATTE for build, value = no (default) or yes + -D LATTE_LIBRARY=path # LATTE library file (only needed if a custom location) + +If DOWNLOAD\_LATTE is set, the LATTE library will be downloaded and +built inside the CMake build directory. If the LATTE library is +already on your system (in a location CMake cannot find it), +LATTE\_LIBRARY is the filename (plus path) of the LATTE library file, +not the directory the library file is in. + +**Traditional make**\ : + +You can download and build the LATTE library manually if you prefer; +follow the instructions in lib/latte/README. You can also do it in +one step from the lammps/src dir, using a command like these, which +simply invokes the lib/latte/Install.py script with the specified +args: + + +.. parsed-literal:: + + make lib-latte # print help message + make lib-latte args="-b" # download and build in lib/latte/LATTE-master + make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte + make lib-latte args="-b -m gfortran" # download and build in lib/latte and + # copy Makefile.lammps.gfortran to Makefile.lammps + +Note that 3 symbolic (soft) links, "includelink" and "liblink" and +"filelink.o", are created in lib/latte to point into the LATTE home +dir. When LAMMPS itself is built it will use these links. You should +also check that the Makefile.lammps file you create is appropriate for +the compiler you use on your system to build LATTE. + + +---------- + + +.. _message: + +MESSAGE package +----------------------------- + +This package can optionally include support for messaging via sockets, +using the open-source `ZeroMQ library `_, which must +be installed on your system. + +**CMake build**\ : + + +.. parsed-literal:: + + -D MESSAGE_ZMQ=value # build with ZeroMQ support, value = no (default) or yes + -D ZMQ_LIBRARY=path # ZMQ library file (only needed if a custom location) + -D ZMQ_INCLUDE_DIR=path # ZMQ include directory (only needed if a custom location) + +**Traditional make**\ : + +Before building LAMMPS, you must build the CSlib library in +lib/message. You can build the CSlib library manually if you prefer; +follow the instructions in lib/message/README. You can also do it in +one step from the lammps/src dir, using a command like these, which +simply invoke the lib/message/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-message # print help message + make lib-message args="-m -z" # build with MPI and socket (ZMQ) support + make lib-message args="-s" # build as serial lib with no ZMQ support + +The build should produce two files: lib/message/cslib/src/libmessage.a +and lib/message/Makefile.lammps. The latter is copied from an +existing Makefile.lammps.\* and has settings to link with the ZeroMQ +library if requested in the build. + + +---------- + + +.. _mscg: + +MSCG package +----------------------- + +To build with this package, you must download and build the MS-CG +library. Building the MS-CG library and using it from LAMMPS requires +a C++11 compatible compiler and that the GSL (GNU Scientific Library) +headers and libraries are installed on your machine. See the +lib/mscg/README and MSCG/Install files for more details. + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_MSCG=value # download MSCG for build, value = no (default) or yes + -D MSCG_LIBRARY=path # MSCG library file (only needed if a custom location) + -D MSCG_INCLUDE_DIR=path # MSCG include directory (only needed if a custom location) + +If DOWNLOAD\_MSCG is set, the MSCG library will be downloaded and built +inside the CMake build directory. If the MSCG library is already on +your system (in a location CMake cannot find it), MSCG\_LIBRARY is the +filename (plus path) of the MSCG library file, not the directory the +library file is in. MSCG\_INCLUDE\_DIR is the directory the MSCG +include file is in. + +**Traditional make**\ : + +You can download and build the MS-CG library manually if you prefer; +follow the instructions in lib/mscg/README. You can also do it in one +step from the lammps/src dir, using a command like these, which simply +invoke the lib/mscg/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-mscg # print help message + make lib-mscg args="-b -m serial" # download and build in lib/mscg/MSCG-release-master + # with the settings compatible with "make serial" + make lib-mscg args="-b -m mpi" # download and build in lib/mscg/MSCG-release-master + # with the settings compatible with "make mpi" + make lib-mscg args="-p /usr/local/mscg-release" # use the existing MS-CG installation in /usr/local/mscg-release + +Note that 2 symbolic (soft) links, "includelink" and "liblink", will +be created in lib/mscg to point to the MS-CG src/installation dir. +When LAMMPS is built in src it will use these links. You should not +need to edit the lib/mscg/Makefile.lammps file. + + +---------- + + +.. _opt: + +OPT package +--------------------- + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_OPT=yes". + +**Traditional make**\ : + +The compile flag "-restrict" must be used to build LAMMPS with the OPT +package when using Intel compilers. It should be added to the CCFLAGS +line of your Makefile.machine. See src/MAKE/OPTIONS/Makefile.opt for +an example. + + +---------- + + +.. _poems: + +POEMS package +------------------------- + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_OPT=yes". + +**Traditional make**\ : + +Before building LAMMPS, you must build the POEMS library in lib/poems. +You can do this manually if you prefer; follow the instructions in +lib/poems/README. You can also do it in one step from the lammps/src +dir, using a command like these, which simply invoke the +lib/poems/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-poems # print help message + make lib-poems args="-m serial" # build with GNU g++ compiler (settings as with "make serial") + make lib-poems args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") + make lib-poems args="-m icc" # build with Intel icc compiler + +The build should produce two files: lib/poems/libpoems.a and +lib/poems/Makefile.lammps. The latter is copied from an existing +Makefile.lammps.\* and has settings needed to build LAMMPS with the +POEMS library (though typically the settings are just blank). If +necessary, you can edit/create a new lib/poems/Makefile.machine file +for your system, which should define an EXTRAMAKE variable to specify +a corresponding Makefile.lammps.machine file. + + +---------- + + +.. _python: + +PYTHON package +--------------------------- + +Building with the PYTHON package requires you have a Python shared +library available on your system, which needs to be a Python 2 +version, 2.6 or later. Python 3 is not yet supported. See +lib/python/README for more details. + +**CMake build**\ : + + +.. parsed-literal:: + + -D PYTHON_EXECUTABLE=path # path to Python executable to use + +Without this setting, CMake will guess the default Python on your +system. To use a different Python version, you can either create a +virtualenv, activate it and then run cmake. Or you can set the +PYTHON\_EXECUTABLE variable to specify which Python interpreter should +be used. Note note that you will also need to have the development +headers installed for this version, e.g. python2-devel. + +**Traditional make**\ : + +The build uses the lib/python/Makefile.lammps file in the compile/link +process to find Python. You should only need to create a new +Makefile.lammps.\* file (and copy it to Makefile.lammps) if the LAMMPS +build fails. + + +---------- + + +.. _voronoi: + +VORONOI package +----------------------------- + +To build with this package, you must download and build the `Voro++ library `_. + +.. _voro-home: http://math.lbl.gov/voro++ + + + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_VORO=value # download Voro++ for build, value = no (default) or yes + -D VORO_LIBRARY=path # Voro++ library file (only needed if at custom location) + -D VORO_INCLUDE_DIR=path # Voro++ include directory (only needed if at custom location) + +If DOWNLOAD\_VORO is set, the Voro++ library will be downloaded and +built inside the CMake build directory. If the Voro++ library is +already on your system (in a location CMake cannot find it), +VORO\_LIBRARY is the filename (plus path) of the Voro++ library file, +not the directory the library file is in. VORO\_INCLUDE\_DIR is the +directory the Voro++ include file is in. + +**Traditional make**\ : + +You can download and build the Voro++ library manually if you prefer; +follow the instructions in lib/voronoi/README. You can also do it in +one step from the lammps/src dir, using a command like these, which +simply invoke the lib/voronoi/Install.py script with the specified +args: + + +.. parsed-literal:: + + make lib-voronoi # print help message + make lib-voronoi args="-b" # download and build the default version in lib/voronoi/voro++- + make lib-voronoi args="-p $HOME/voro++" # use existing Voro++ installation in $HOME/voro++ + make lib-voronoi args="-b -v voro++0.4.6" # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6 + +Note that 2 symbolic (soft) links, "includelink" and "liblink", are +created in lib/voronoi to point to the Voro++ src dir. When LAMMPS +builds in src it will use these links. You should not need to edit +the lib/voronoi/Makefile.lammps file. + + +---------- + + +.. _user-adios: + +USER-ADIOS package +----------------------------------- + +The USER-ADIOS package requires the `ADIOS I/O library `_, +version 2.3.1 or newer. Make sure that you have ADIOS built either with or +without MPI to match if you build LAMMPS with or without MPI. +ADIOS compilation settings for LAMMPS are automatically detected, if the PATH +and LD\_LIBRARY\_PATH environment variables have been updated for the local ADIOS +installation and the instructions below are followed for the respective build systems. + +**CMake build**\ : + + +.. parsed-literal:: + + -D ADIOS2_DIR=path # path is where ADIOS 2.x is installed + -D PKG_USER-ADIOS=yes + +**Traditional make**\ : + +Turn on the USER-ADIOS package before building LAMMPS. If the ADIOS 2.x software is installed in PATH, there is nothing else to do: + + +.. parsed-literal:: + + make yes-user-adios + +otherwise, set ADIOS2\_DIR environment variable when turning on the package: + + +.. parsed-literal:: + + ADIOS2_DIR=path make yes-user-adios # path is where ADIOS 2.x is installed + + +---------- + + +.. _user-atc: + +USER-ATC package +------------------------------- + +The USER-ATC package requires the MANYBODY package also be installed. + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_USER-ATC=yes" +and "-D PKG\_MANYBODY=yes". + +**Traditional make**\ : + +Before building LAMMPS, you must build the ATC library in lib/atc. +You can do this manually if you prefer; follow the instructions in +lib/atc/README. You can also do it in one step from the lammps/src +dir, using a command like these, which simply invoke the +lib/atc/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-atc # print help message + make lib-atc args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + make lib-atc args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + make lib-atc args="-m icc" # build with Intel icc compiler + +The build should produce two files: lib/atc/libatc.a and +lib/atc/Makefile.lammps. The latter is copied from an existing +Makefile.lammps.\* and has settings needed to build LAMMPS with the ATC +library. If necessary, you can edit/create a new +lib/atc/Makefile.machine file for your system, which should define an +EXTRAMAKE variable to specify a corresponding Makefile.lammps.machine +file. + +Note that the Makefile.lammps file has settings for the BLAS and +LAPACK linear algebra libraries. As explained in lib/atc/README these +can either exist on your system, or you can use the files provided in +lib/linalg. In the latter case you also need to build the library in +lib/linalg with a command like these: + + +.. parsed-literal:: + + make lib-linalg # print help message + make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") + make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") + make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + + +---------- + + +.. _user-awpmd: + +USER-AWPMD package +----------------------------------- + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_USER-AQPMD=yes". + +**Traditional make**\ : + +Before building LAMMPS, you must build the AWPMD library in lib/awpmd. +You can do this manually if you prefer; follow the instructions in +lib/awpmd/README. You can also do it in one step from the lammps/src +dir, using a command like these, which simply invoke the +lib/awpmd/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-awpmd # print help message + make lib-awpmd args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + make lib-awpmd args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + make lib-awpmd args="-m icc" # build with Intel icc compiler + +The build should produce two files: lib/awpmd/libawpmd.a and +lib/awpmd/Makefile.lammps. The latter is copied from an existing +Makefile.lammps.\* and has settings needed to build LAMMPS with the +AWPMD library. If necessary, you can edit/create a new +lib/awpmd/Makefile.machine file for your system, which should define +an EXTRAMAKE variable to specify a corresponding +Makefile.lammps.machine file. + +Note that the Makefile.lammps file has settings for the BLAS and +LAPACK linear algebra libraries. As explained in lib/awpmd/README +these can either exist on your system, or you can use the files +provided in lib/linalg. In the latter case you also need to build the +library in lib/linalg with a command like these: + + +.. parsed-literal:: + + make lib-linalg # print help message + make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") + make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") + make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + + +---------- + + +.. _user-colvars: + +USER-COLVARS package +--------------------------------------- + +This package includes into the LAMMPS distribution the Colvars library, which +can be built for the most part with all major versions of the C++ language. + +A few of the most recent features require C++11 support. In particular, the +library is optionally built together with the +`Lepton `_ library, a copy of which is also +included in the LAMMPS distribution. Lepton implements the +`customFunction `_ +feature, and requires C++11 support. + +See `here `_ for a detailed list of +C++11-only features. + +**CMake build**\ : + +This is the recommended build recipe: no additional settings are normally +needed besides "-D PKG\_USER-COLVARS=yes". + +Building and linking of Lepton (or other C++11-only features) is enabled +automatically when compilation is carried out with C++11 support, and disabled +otherwise. Optionally, Lepton build may be manually controlled with the flag +"-D COLVARS\_LEPTON=yes\|no". + +**Traditional make**\ : + +Before building LAMMPS, one must build the Colvars library in lib/colvars. + +This can be done manually in the same folder by using or adapting one of the +provided Makefiles: for example, Makefile.g++ for the GNU compiler. + +In general, it is safer to use build setting consistent with the rest of +LAMMPS. This is best carried out from the LAMMPS src directory using a +command like these, which simply invoke the lib/colvars/Install.py script with +the specified args: + + +.. parsed-literal:: + + make lib-colvars # print help message + make lib-colvars args="-m serial" # build with GNU g++ compiler (settings as with "make serial") + make lib-colvars args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + make lib-colvars args="-m g++-debug" # build with GNU g++ compiler and colvars debugging enabled + +The "machine" argument of the "-m" flag is used to find a Makefile.machine to +use as build recipe. If it does not already exist in lib/colvars, it will be +auto-generated by using compiler flags consistent with those parsed from the +core LAMMPS makefiles. + +Optional flags may be specified as environment variables: + +COLVARS\_DEBUG=yes make lib-colvars args="-m machine" # Build with debug code (much slower) +COLVARS\_LEPTON=no make lib-colvars args="-m machine" # Build without Lepton (included otherwise) + +The build should produce two files: the library lib/colvars/libcolvars.a +(which also includes Lepton objects if enabled) and the specification file +lib/colvars/Makefile.lammps. The latter is auto-generated, and normally does +not need to be edited. + + +---------- + + +.. _user-plumed: + +USER-PLUMED package +------------------------------------- + +.. _plumedinstall: http://plumed.github.io/doc-master/user-doc/html/\_installation.html + +Before building LAMMPS with this package, you must first build PLUMED. +PLUMED can be built as part of the LAMMPS build or installed separately +from LAMMPS using the generic `plumed installation instructions `_. + + +PLUMED can be linked into MD codes in three different modes: static, +shared, and runtime. With the "static" mode, all the code that PLUMED +requires is linked statically into LAMMPS. LAMMPS is then fully +independent from the PLUMED installation, but you have to rebuild/relink +it in order to update the PLUMED code inside it. With the "shared" +linkage mode, LAMMPS is linked to a shared library that contains the +PLUMED code. This library should preferably be installed in a globally +accessible location. When PLUMED is linked in this way the same library +can be used by multiple MD packages. Furthermore, the PLUMED library +LAMMPS uses can be updated without the need for a recompile of LAMMPS +for as long as the shared PLUMED library is ABI-compatible. + +The third linkage mode is "runtime" which allows the user to specify +which PLUMED kernel should be used at runtime by using the PLUMED\_KERNEL +environment variable. This variable should point to the location of the +libplumedKernel.so dynamical shared object, which is then loaded at +runtime. This mode of linking is particularly convenient for doing +PLUMED development and comparing multiple PLUMED versions as these sorts +of comparisons can be done without recompiling the hosting MD code. All +three linkage modes are supported by LAMMPS on selected operating +systems (e.g. Linux) and using either CMake or traditional make +build. The "static" mode should be the most portable, while the +"runtime" mode support in LAMMPS makes the most assumptions about +operating system and compiler environment. If one mode does not work, +try a different one, switch to a different build system, consider a +global PLUMED installation or consider downloading PLUMED during the +LAMMPS build. + +**CMake build**\ : + +When the "-D PKG\_USER-PLUMED" flag is included in the cmake command you +must ensure that GSL is installed in locations that are specified in +your environment. There are then two additional commands that control +the manner in which PLUMED is obtained and linked into LAMMPS. + + +.. parsed-literal:: + + -D DOWNLOAD_PLUMED=value # download PLUMED for build, value = no (default) or yes + -D PLUMED_MODE=value # Linkage mode for PLUMED, value = static (default), shared, or runtime + +If DOWNLOAD\_PLUMED is set to "yes", the PLUMED library will be +downloaded (the version of PLUMED that will be downloaded is hard-coded +to a vetted version of PLUMED, usually a recent stable release version) +and built inside the CMake build directory. If DOWNLOAD\_PLUMED is set +to "no" (the default), CMake will try to detect and link to an installed +version of PLUMED. For this to work, the PLUMED library has to be +installed into a location where the pkg-config tool can find it or the +PKG\_CONFIG\_PATH environment variable has to be set up accordingly. +PLUMED should be installed in such a location if you compile it using +the default make; make install commands. + +The PLUMED\_MODE setting determines the linkage mode for the PLUMED +library. The allowed values for this flag are "static" (default), +"shared", or "runtime". For a discussion of PLUMED linkage modes, +please see above. When DOWNLOAD\_PLUMED is enabled the static linkage +mode is recommended. + +**Traditional make**\ : + +PLUMED needs to be installed before the USER-PLUMED package is installed +so that LAMMPS can find the right settings when compiling and linking +the LAMMPS executable. You can either download and build PLUMED inside +the LAMMPS plumed library folder or use a previously installed PLUMED +library and point LAMMPS to its location. You also have to choose the +linkage mode: "static" (default), "shared" or "runtime". For a +discussion of PLUMED linkage modes, please see above. + +Download/compilation/configuration of the plumed library can be done +from the src folder through the following make args: + + +.. parsed-literal:: + + make lib-plumed # print help message + make lib-plumed args="-b" # download and build PLUMED in lib/plumed/plumed2 + make lib-plumed args="-p $HOME/.local" # use existing PLUMED installation in $HOME/.local + make lib-plumed args="-p /usr/local -m shared" # use existing PLUMED installation in + # /usr/local and use shared linkage mode + +Note that 2 symbolic (soft) links, "includelink" and "liblink" are +created in lib/plumed that point to the location of the PLUMED build to +use. A new file lib/plumed/Makefile.lammps is also created with settings +suitable for LAMMPS to compile and link PLUMED using the desired linkage +mode. After this step is completed, you can install the USER-PLUMED +package and compile LAMMPS in the usual manner: + + +.. parsed-literal:: + + make yes-user-plumed + make machine + +Once this compilation completes you should be able to run LAMMPS in the +usual way. For shared linkage mode, libplumed.so must be found by the +LAMMPS executable, which on many operating systems means, you have to +set the LD\_LIBRARY\_PATH environment variable accordingly. + +Support for the different linkage modes in LAMMPS varies for different +operating systems, using the static linkage is expected to be the most +portable, and thus set to be the default. + +If you want to change the linkage mode, you have to re-run "make +lib-plumed" with the desired settings **and** do a re-install if the +USER-PLUMED package with "make yes-user-plumed" to update the required +makefile settings with the changes in the lib/plumed folder. + + +---------- + + +.. _user-h5md: + +USER-H5MD package +--------------------------------- + +To build with this package you must have the HDF5 software package +installed on your system, which should include the h5cc compiler and +the HDF5 library. + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_USER-H5MD=yes". + +This should auto-detect the H5MD library on your system. Several +advanced CMake H5MD options exist if you need to specify where it is +installed. Use the ccmake (terminal window) or cmake-gui (graphical) +tools to see these options and set them interactively from their user +interfaces. + +**Traditional make**\ : + +Before building LAMMPS, you must build the CH5MD library in lib/h5md. +You can do this manually if you prefer; follow the instructions in +lib/h5md/README. You can also do it in one step from the lammps/src +dir, using a command like these, which simply invoke the +lib/h5md/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-h5md # print help message + make lib-h5md args="-m h5cc" # build with h5cc compiler + +The build should produce two files: lib/h5md/libch5md.a and +lib/h5md/Makefile.lammps. The latter is copied from an existing +Makefile.lammps.\* and has settings needed to build LAMMPS with the +system HDF5 library. If necessary, you can edit/create a new +lib/h5md/Makefile.machine file for your system, which should define an +EXTRAMAKE variable to specify a corresponding Makefile.lammps.machine +file. + + +---------- + + +.. _user-intel: + +USER-INTEL package +----------------------------------- + +To build with this package, you must choose which hardware you want to +build for, either x86 CPUs or Intel KNLs in offload mode. You should +also typically :ref:`install the USER-OMP package `, as it can be +used in tandem with the USER-INTEL package to good effect, as explained +on the :doc:`Speed intel ` doc page. + +**CMake build**\ : + + +.. parsed-literal:: + + -D INTEL_ARCH=value # value = cpu (default) or knl + -D INTEL_LRT_MODE=value # value = threads, none, or c++11 + +In Long-range thread mode (LRT) a modified verlet style is used, that +operates the Kspace calculation in a separate thread concurrently to +other calculations. This has to be enabled in the :doc:`package intel ` +command at runtime. With the setting "threads" it used the pthreads +library, while c++11 will use the built-in thread support of C++11 +compilers. The option "none" skips compilation of this feature. The +default is to use "threads" if pthreads is available and otherwise "none". + +Best performance is achieved with Intel hardware, Intel compilers, as well as +the Intel TBB and MKL libraries. However, the code also compiles, links, and +runs with other compilers and without TBB and MKL. + +**Traditional make**\ : + +Choose which hardware to compile for in Makefile.machine via the +following settings. See src/MAKE/OPTIONS/Makefile.intel\_cpu\* and +Makefile.knl files for examples. and src/USER-INTEL/README for +additional information. + +For CPUs: + + +.. parsed-literal:: + + OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high + CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) + LINKFLAGS = -g -qopenmp $(OPTFLAGS) + LIB = -ltbbmalloc + +For KNLs: + + +.. parsed-literal:: + + OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits + CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) + LINKFLAGS = -g -qopenmp $(OPTFLAGS) + LIB = -ltbbmalloc + + +---------- + + +.. _user-molfile: + +USER-MOLFILE package +--------------------------------------- + +**CMake build**\ : + + +.. parsed-literal:: + + -D MOLFILE_INCLUDE_DIRS=path # (optional) path where VMD molfile plugin headers are installed + -D PKG_USER-MOLFILE=yes + +Using "-D PKG\_USER-MOLFILE=yes" enables the package, and setting +"-D MOLFILE\_INCLUDE DIRS" allows to provide a custom location for +the molfile plugin header files. These should match the ABI of the +plugin files used, and thus one typically sets them to include +folder of the local VMD installation in use. LAMMPS ships with a +couple of default header files that correspond to a popular VMD +version, usually the latest release. + +**Traditional make**\ : + +The lib/molfile/Makefile.lammps file has a setting for a dynamic +loading library libdl.a that is typically present on all systems. It +is required for LAMMPS to link with this package. If the setting is +not valid for your system, you will need to edit the Makefile.lammps +file. See lib/molfile/README and lib/molfile/Makefile.lammps for +details. It is also possible to configure a different folder with +the VMD molfile plugin header files. LAMMPS ships with a couple of +default headers, but these are not compatible with all VMD versions, +so it is often best to change this setting to the location of the +same include files of the local VMD installation in use. + + +---------- + + +.. _user-netcdf: + +USER-NETCDF package +------------------------------------- + +To build with this package you must have the NetCDF library installed +on your system. + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_USER-NETCDF=yes". + +This should auto-detect the NETCDF library if it is installed on your +system at standard locations. Several advanced CMake NETCDF options +exist if you need to specify where it was installed. Use the ccmake +(terminal window) or cmake-gui (graphical) tools to see these options +and set them interactively from their user interfaces. + +**Traditional make**\ : + +The lib/netcdf/Makefile.lammps file has settings for NetCDF include +and library files which LAMMPS needs to build with this package. If +the settings are not valid for your system, you will need to edit the +Makefile.lammps file. See lib/netcdf/README for details. + + +---------- + + +.. _user-omp: + +USER-OMP package +------------------------------- + +**CMake build**\ : + +No additional settings are required besides "-D PKG\_USER-OMP=yes". If +CMake detects OpenMP support, the USER-OMP code will be compiled with +multi-threading support enabled, otherwise as optimized serial code. + +**Traditional make**\ : + +To enable multi-threading support in the USER-OMP package (and other +styles supporting OpenMP) the following compile and link flags must +be added to your Makefile.machine file. +See src/MAKE/OPTIONS/Makefile.omp for an example. + + +.. parsed-literal:: + + CCFLAGS: -fopenmp # for GNU Compilers + CCFLAGS: -qopenmp -restrict # for Intel compilers on Linux + LINKFLAGS: -fopenmp # for GNU Compilers + LINKFLAGS: -qopenmp # for Intel compilers on Linux + +For other platforms and compilers, please consult the documentation +about OpenMP support for your compiler. Please see the note about +how to address compatibility :ref:`issues with the 'default(none)' directive ` of some compilers. + + +---------- + + +.. _user-qmmm: + +USER-QMMM package +--------------------------------- + +.. note:: + + The LAMMPS executable these steps produce is not yet functional + for a QM/MM simulation. You must also build Quantum ESPRESSO and + create a new executable (pwqmmm.x) which links LAMMPS and Quantum + ESPRESSO together. These are steps 3 and 4 described in the + lib/qmmm/README file. Unfortunately, the Quantum ESPRESSO developers + have been breaking the interface that the QM/MM code in LAMMPS is using, + so that currently (Summer 2018) using this feature requires either + correcting the library interface feature in recent Quantum ESPRESSO + releases, or using an outdated version of QE. The last version of + Quantum ESPRESSO known to work with this QM/MM interface was version + 5.4.1 from 2016. + +**CMake build**\ : + +The CMake build system currently does not support building the full +QM/MM-capable hybrid executable of LAMMPS and QE called pwqmmm.x. +You must use the traditional make build for this package. + +**Traditional make**\ : + +Before building LAMMPS, you must build the QMMM library in lib/qmmm. +You can do this manually if you prefer; follow the first two steps +explained in lib/qmmm/README. You can also do it in one step from the +lammps/src dir, using a command like these, which simply invoke the +lib/qmmm/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-qmmm # print help message + make lib-qmmm args="-m serial" # build with GNU Fortran compiler (settings as in "make serial") + make lib-qmmm args="-m mpi" # build with default MPI compiler (settings as in "make mpi") + make lib-qmmm args="-m gfortran" # build with GNU Fortran compiler + +The build should produce two files: lib/qmmm/libqmmm.a and +lib/qmmm/Makefile.lammps. The latter is copied from an existing +Makefile.lammps.\* and has settings needed to build LAMMPS with the +QMMM library (though typically the settings are just blank). If +necessary, you can edit/create a new lib/qmmm/Makefile.machine file +for your system, which should define an EXTRAMAKE variable to specify +a corresponding Makefile.lammps.machine file. + +You can then install QMMM package and build LAMMPS in the usual +manner. After completing the LAMMPS build and compiling Quantum +ESPRESSO with external library support, go back to the lib/qmmm folder +and follow the instructions on the README file to build the combined +LAMMPS/QE QM/MM executable (pwqmmm.x) in the lib/qmmm folder. + + +---------- + + +.. _user-quip: + +USER-QUIP package +--------------------------------- + +To build with this package, you must download and build the QUIP +library. It can be obtained from GitHub. For support of GAP +potentials, additional files with specific licensing conditions need +to be downloaded and configured. See step 1 and step 1.1 in the +lib/quip/README file for details on how to do this. + +**CMake build**\ : + + +.. parsed-literal:: + + -D QUIP_LIBRARY=path # path to libquip.a (only needed if a custom location) + +CMake will not download and build the QUIP library. But once you have +done that, a CMake build of LAMMPS with "-D PKG\_USER-QUIP=yes" should +work. Set QUIP\_LIBRARY if CMake cannot find the QUIP library. + +**Traditional make**\ : + +The download/build procedure for the QUIP library, described in +lib/quip/README file requires setting two environment variables, +QUIP\_ROOT and QUIP\_ARCH. These are accessed by the +lib/quip/Makefile.lammps file which is used when you compile and link +LAMMPS with this package. You should only need to edit +Makefile.lammps if the LAMMPS build can not use its settings to +successfully build on your system. + + +---------- + + +.. _user-scafacos: + +USER-SCAFACOS package +----------------------------------------- + +To build with this package, you must download and build the `ScaFaCoS Coulomb solver library `_ + +.. _scafacos-home: http://www.scafacos.de + + + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_SCAFACOS=value # download ScaFaCoS for build, value = no (default) or yes + -D SCAFACOS_LIBRARY=path # ScaFaCos library file (only needed if at custom location) + -D SCAFACOS_INCLUDE_DIR=path # ScaFaCoS include directory (only needed if at custom location) + +If DOWNLOAD\_SCAFACOS is set, the ScaFaCoS library will be downloaded +and built inside the CMake build directory. If the ScaFaCoS library +is already on your system (in a location CMake cannot find it), +SCAFACOS\_LIBRARY is the filename (plus path) of the ScaFaCoS library +file, not the directory the library file is in. SCAFACOS\_INCLUDE\_DIR +is the directory the ScaFaCoS include file is in. + +**Traditional make**\ : + +You can download and build the ScaFaCoS library manually if you +prefer; follow the instructions in lib/scafacos/README. You can also +do it in one step from the lammps/src dir, using a command like these, +which simply invoke the lib/scafacos/Install.py script with the +specified args: + +make lib-scafacos # print help message +make lib-scafacos args="-b" # download and build in lib/scafacos/scafacos- +make lib-scafacos args="-p $HOME/scafacos # use existing ScaFaCoS installation in $HOME/scafacos + +Note that 2 symbolic (soft) links, "includelink" and "liblink", are +created in lib/scafacos to point to the ScaFaCoS src dir. When LAMMPS +builds in src it will use these links. You should not need to edit +the lib/scafacos/Makefile.lammps file. + + +---------- + + +.. _user-smd: + +USER-SMD package +------------------------------- + +To build with this package, you must download the Eigen3 library. +Eigen3 is a template library, so you do not need to build it. + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_EIGEN3 # download Eigen3, value = no (default) or yes + -D EIGEN3_INCLUDE_DIR=path # path to Eigen library (only needed if a custom location) + +If DOWNLOAD\_EIGEN3 is set, the Eigen3 library will be downloaded and +inside the CMake build directory. If the Eigen3 library is already on +your system (in a location CMake cannot find it), EIGEN3\_INCLUDE\_DIR +is the directory the Eigen3++ include file is in. + +**Traditional make**\ : + +You can download the Eigen3 library manually if you prefer; follow the +instructions in lib/smd/README. You can also do it in one step from +the lammps/src dir, using a command like these, which simply invoke +the lib/smd/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-smd # print help message + make lib-smd args="-b" # download to lib/smd/eigen3 + make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3 + +Note that a symbolic (soft) link named "includelink" is created in +lib/smd to point to the Eigen dir. When LAMMPS builds it will use +this link. You should not need to edit the lib/smd/Makefile.lammps +file. + + +---------- + + +.. _user-vtk: + +USER-VTK package +------------------------------- + +To build with this package you must have the VTK library installed on +your system. + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_USER-VTK=yes". + +This should auto-detect the VTK library if it is installed on your +system at standard locations. Several advanced VTK options exist if +you need to specify where it was installed. Use the ccmake (terminal +window) or cmake-gui (graphical) tools to see these options and set +them interactively from their user interfaces. + +**Traditional make**\ : + +The lib/vtk/Makefile.lammps file has settings for accessing VTK files +and its library, which LAMMPS needs to build with this package. If +the settings are not valid for your system, check if one of the other +lib/vtk/Makefile.lammps.\* files is compatible and copy it to +Makefile.lammps. If none of the provided files work, you will need to +edit the Makefile.lammps file. See lib/vtk/README for details. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst new file mode 100644 index 0000000000..8306fcb86f --- /dev/null +++ b/doc/src/Build_link.rst @@ -0,0 +1,91 @@ +Link LAMMPS as a library to another code +======================================== + +LAMMPS can be used as a library by another application, including +Python scripts. The files src/library.cpp and library.h define the +C-style API for using LAMMPS as a library. See the :doc:`Howto library ` doc page for a description of the +interface and how to extend it for your needs. + +The :doc:`Build basics ` doc page explains how to build +LAMMPS as either a shared or static library. This results in one of +these 2 files: + +liblammps.so # shared library +liblammps.a # static library + + +---------- + + +**Link with LAMMPS as a static library**\ : + +The calling application can link to LAMMPS as a static library with a +link command like this: + +g++ caller.o -L/home/sjplimp/lammps/src -llammps -o caller + +The -L argument is the path to where the liblammps.a file is. The +-llammps argument is shorthand for the file liblammps.a. + + +---------- + + +**Link with LAMMPS as a shared library**\ : + +If you wish to link to liblammps.so, the operating system finds shared +libraries to load at run-time using the environment variable +LD\_LIBRARY\_PATH. To enable this you can do one of two things: + +(1) Copy the liblammps.so file to a location the system can find it, +such as /usr/local/lib. I.e. a directory already listed in your +LD\_LIBRARY\_PATH variable. You can type + + +.. parsed-literal:: + + printenv LD_LIBRARY_PATH + +to see what directories are in that list. + +(2) Add the LAMMPS src directory (or the directory you perform CMake +build in) to your LD\_LIBRARY\_PATH, so that the current version of the +shared library is always available to programs that use it. + +For the csh or tcsh shells, you would add something like this to your +~/.cshrc file: + + +.. parsed-literal:: + + setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src + + +---------- + + +**Calling the LAMMPS library**\ : + +Either flavor of library (static or shared) allows one or more LAMMPS +objects to be instantiated from the calling program. + +When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS\_NS +namespace; you can safely use any of its classes and methods from +within the calling code, as needed. + +When used from a C or Fortran program, the library has a simple +C-style interface, provided in src/library.cpp and src/library.h. + +See the :doc:`Python library ` doc page for a +description of the Python interface to LAMMPS, which wraps the C-style +interface. + +See the sample codes in examples/COUPLE/simple for examples of C++ and +C and Fortran codes that invoke LAMMPS through its library interface. +Other examples in the COUPLE directory use coupling ideas discussed on +the :doc:`Howto couple ` doc page. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/src/Build_make.rst b/doc/src/Build_make.rst new file mode 100644 index 0000000000..8f1966f101 --- /dev/null +++ b/doc/src/Build_make.rst @@ -0,0 +1,94 @@ +Build LAMMPS with make +====================== + +Building LAMMPS with traditional makefiles requires that you have a +Makefile."machine" file appropriate for your system in the src/MAKE, +src/MAKE/MACHINES, src/MAKE/OPTIONS, or src/MAKE/MINE directory (see +below). It can include various options for customizing your LAMMPS +build with a number of global compilation options and features. + +To include LAMMPS packages (i.e. optional commands and styles) you +must install them first, as discussed on the :doc:`Build package ` doc page. If the packages require +provided or external libraries, you must build those libraries before +building LAMMPS. Building :doc:`LAMMPS with CMake ` can +automate all of this for many types of machines, especially +workstations, desktops and laptops, so we suggest you try it first. + +These commands perform a default LAMMPS build, producing the LAMMPS +executable lmp\_serial or lmp\_mpi in lammps/src: + + +.. parsed-literal:: + + cd lammps/src + make serial # build a serial LAMMPS executable + make mpi # build a parallel LAMMPS executable with MPI + make # see a variety of make options + +This initial compilation can take a long time, since LAMMPS is a large +project with many features. If your machine has multiple CPU cores +(most do these days), using a command like "make -jN mpi" (with N = +the number of available CPU cores) can be much faster. If you plan to +do development on LAMMPS or need to re-compile LAMMPS repeatedly, the +installation of the ccache (= Compiler Cache) software may speed up +compilation even more. + +After the initial build, whenever you edit LAMMPS source files, or add +or remove new files to the source directory (e.g. by installing or +uninstalling packages), you must re-compile and relink the LAMMPS +executable with the same "make" command. This makefiles dependencies +should insure that only the subset of files that need to be are +re-compiled. + +.. note:: + + When you build LAMMPS for the first time, a long list of \*.d + files will be printed out rapidly. This is not an error; it is the + Makefile doing its normal creation of dependencies. + + +---------- + + +The lammps/src/MAKE tree contains all the Makefile.machine files +included in the LAMMPS distribution. Typing "make machine" uses +Makefile.machine. Thus the "make serial" or "make mpi" lines above +use Makefile.serial and Makefile.mpi. Others are in these dirs: + + +.. parsed-literal:: + + OPTIONS # Makefiles which enable specific options + MACHINES # Makefiles for specific machines + MINE # customized Makefiles you create (you may need to create this folder) + +Typing "make" lists all the available Makefile.machine files. A file +with the same name can appear in multiple folders (not a good idea). +The order the dirs are searched is as follows: src/MAKE/MINE, +src/MAKE, src/MAKE/OPTIONS, src/MAKE/MACHINES. This gives preference +to a customized file you put in src/MAKE/MINE. + +Makefiles you may wish to try include these (some require a package +first be installed). Many of these include specific compiler flags +for optimized performance. Please note, however, that some of these +customized machine Makefile are contributed by users. Since both +compilers, OS configurations, and LAMMPS itself keep changing, their +settings may become outdated: + + +.. parsed-literal:: + + make mac # build serial LAMMPS on a Mac + make mac_mpi # build parallel LAMMPS on a Mac + make intel_cpu # build with the USER-INTEL package optimized for CPUs + make knl # build with the USER-INTEL package optimized for KNLs + make opt # build with the OPT package optimized for CPUs + make omp # build with the USER-OMP package optimized for OpenMP + make kokkos_omp # build with the KOKKOS package for OpenMP + make kokkos_cuda_mpi # build with the KOKKOS package for GPUs + make kokkos_phi # build with the KOKKOS package for KNLs + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst new file mode 100644 index 0000000000..9f56f3f329 --- /dev/null +++ b/doc/src/Build_package.rst @@ -0,0 +1,265 @@ +Include packages in build +========================= + +In LAMMPS, a package is a group of files that enable a specific set of +features. For example, force fields for molecular systems or +rigid-body constraints are in packages. In the src directory, each +package is a sub-directory with the package name in capital letters. + +An overview of packages is given on the :doc:`Packages ` doc +page. Brief overviews of each package are on the :doc:`Packages details ` doc page. + +When building LAMMPS, you can choose to include or exclude each +package. In general there is no need to include a package if you +never plan to use its features. + +If you get a run-time error that a LAMMPS command or style is +"Unknown", it is often because the command is contained in a package, +and your build did not include that package. Running LAMMPS with the +:doc:`-h command-line switch ` will print all the included +packages and commands for that executable. + +For the majority of packages, if you follow the single step below to +include it, you can then build LAMMPS exactly the same as you would +without any packages installed. A few packages may require additional +steps, as explained on the :doc:`Build extras ` doc page. + +These links take you to the extra instructions for those select +packages: + ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`COMPRESS ` | :ref:`GPU ` | :ref:`KIM ` | :ref:`KOKKOS ` | :ref:`LATTE ` | :ref:`MESSAGE ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`MSCG ` | :ref:`OPT ` | :ref:`POEMS ` | :ref:`PYTHON ` | :ref:`VORONOI ` | :ref:`USER-ADIOS ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-ATC ` | :ref:`USER-AWPMD ` | :ref:`USER-COLVARS ` | :ref:`USER-H5MD ` | :ref:`USER-INTEL ` | :ref:`USER-MOLFILE ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-NETCDF ` | :ref:`USER-PLUMED ` | :ref:`USER-OMP ` | :ref:`USER-QMMM ` | :ref:`USER-QUIP ` | :ref:`USER-SCAFACOS ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-SMD ` | :ref:`USER-VTK ` | | | | | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ + +The mechanism for including packages is simple but different for CMake +versus make. + +**CMake variables**\ : + + +.. parsed-literal:: + + -D PKG_NAME=value # yes or no (default) + +Examples: + + +.. parsed-literal:: + + -D PKG_MANYBODY=yes + -D PKG_USER-INTEL=yes + +All standard and user packages are included the same way. Note that +USER packages have a hyphen between USER and the rest of the package +name, not an underscore. + +See the shortcut section below for how to install many packages at +once with CMake. + +.. note:: + + If you toggle back and forth between building with CMake vs + make, no packages in the src directory can be installed when you + invoke cmake. CMake will give an error if that is not the case, + indicating how you can un-install all packages in the src dir. + +**Traditional make**\ : + + +.. parsed-literal:: + + cd lammps/src + make ps # check which packages are currently installed + make yes-name # install a package with name + make no-name # un-install a package with name + make mpi # build LAMMPS with whatever packages are now installed + +Examples: + + +.. parsed-literal:: + + make no-rigid + make yes-user-intel + +All standard and user packages are included the same way. + +See the shortcut section below for how to install many packages at +once with make. + +.. note:: + + You must always re-build LAMMPS (via make) after installing or + un-installing a package, for the action to take effect. + +.. note:: + + You cannot install or un-install packages and build LAMMPS in a + single make command with multiple targets, e.g. make yes-colloid mpi. + This is because the make procedure creates a list of source files that + will be out-of-date for the build if the package configuration changes + within the same command. You can include or exclude multiple packages + in a single make command, e.g. make yes-colloid no-manybody. + +**CMake and make info**\ : + +Any package can be included or excluded in a LAMMPS build, independent +of all other packages. However, some packages include files derived +from files in other packages. LAMMPS checks for this and does the +right thing. Individual files are only included if their dependencies +are already included. Likewise, if a package is excluded, other files +dependent on that package are also excluded. + +When you download a LAMMPS tarball or download LAMMPS source files +from the Git or SVN repositories, no packages are pre-installed in the +src directory. + +.. note:: + + Prior to Aug 2018, if you downloaded a tarball, 3 packages + (KSPACE, MANYBODY, MOLECULE) were pre-installed in the src directory. + That is no longer the case, so that CMake will build as-is without the + need to un-install those packages. + + +---------- + + +**CMake shortcuts for installing many packages**\ : + +Instead of specifying all the CMake options via the command-line, +CMake allows initializing the variable cache using script files. These +are regular CMake files which can manipulate and set variables, and +can also contain control flow constructs. + +LAMMPS includes several of these files to define configuration +"presets", similar to the options that exist for the Make based +system. Using these files you can enable/disable portions of the +available packages in LAMMPS. If you need a custom preset you can take +one of them as a starting point and customize it to your needs. + ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/all\_on.cmake [OPTIONS] ../cmake | enable all packages | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/all\_off.cmake [OPTIONS] ../cmake | disable all packages | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/minimal.cmake [OPTIONS] ../cmake | enable just a few core packages | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/most.cmake [OPTIONS] ../cmake | enable most common packages | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/nolib.cmake [OPTIONS] ../cmake | disable packages that do require extra libraries or tools | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/clang.cmake [OPTIONS] ../cmake | change settings to use the Clang compilers by default | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/mingw.cmake [OPTIONS] ../cmake | enable all packages compatible with MinGW compilers | ++-------------------------------------------------------------+-----------------------------------------------------------+ + +.. note:: + + Running cmake this way manipulates the variable cache in your + current build directory. You can combine multiple presets and options + in a single cmake run, or change settings incrementally by running + cmake with new flags. + +**Example:** + + +.. parsed-literal:: + + # build LAMMPS with most commonly used packages, but then remove + # those requiring additional library or tools, but still enable + # GPU package and configure it for using CUDA. You can run. + mkdir build + cd build + cmake -C ../cmake/presets/most.cmake -C ../cmake/presets/nolib.cmake -D PKG_GPU=on -D GPU_API=cuda ../cmake + + # to add another package, say BODY to the previous configuration you can run: + cmake -D PKG_BODY=on . + + # to reset the package selection from above to the default of no packages + # but leaving all other settings untouched. You can run: + cmake -C ../cmake/presets/no_all.cmake . + + +---------- + + +**Make shortcuts for installing many packages**\ : + +The following commands are useful for managing package source files +and their installation when building LAMMPS via traditional make. +Just type "make" in lammps/src to see a one-line summary. + +These commands install/un-install sets of packages: + ++-----------------------------------+-----------------------------------------------------+ +| make yes-all | install all packages | ++-----------------------------------+-----------------------------------------------------+ +| make no-all | un-install all packages | ++-----------------------------------+-----------------------------------------------------+ +| make yes-standard or make yes-std | install standard packages | ++-----------------------------------+-----------------------------------------------------+ +| make no-standard or make no-std | un-install standard packages | ++-----------------------------------+-----------------------------------------------------+ +| make yes-user | install user packages | ++-----------------------------------+-----------------------------------------------------+ +| make no-user | un-install user packages | ++-----------------------------------+-----------------------------------------------------+ +| make yes-lib | install packages that require extra libraries | ++-----------------------------------+-----------------------------------------------------+ +| make no-lib | un-install packages that require extra libraries | ++-----------------------------------+-----------------------------------------------------+ +| make yes-ext | install packages that require external libraries | ++-----------------------------------+-----------------------------------------------------+ +| make no-ext | un-install packages that require external libraries | ++-----------------------------------+-----------------------------------------------------+ + +which install/un-install various sets of packages. Typing "make +package" will list all the these commands. + +.. note:: + + Installing or un-installing a package works by simply copying + files back and forth between the main src directory and + sub-directories with the package name (e.g. src/KSPACE, src/USER-ATC), + so that the files are included or excluded when LAMMPS is built. + +The following make commands help manage files that exist in both the +src directory and in package sub-directories. You do not normally +need to use these commands unless you are editing LAMMPS files or are +:doc:`installing a patch ` downloaded from the LAMMPS web +site. + +Type "make package-status" or "make ps" to show which packages are +currently installed. For those that are installed, it will list any +files that are different in the src directory and package +sub-directory. + +Type "make package-installed" or "make pi" to show which packages are +currently installed, without listing the status of packages that are +not installed. + +Type "make package-update" or "make pu" to overwrite src files with +files from the package sub-directories if the package is installed. +It should be used after a :doc:`patch has been applied `, +since patches only update the files in the package sub-directory, but +not the src files. + +Type "make package-overwrite" to overwrite files in the package +sub-directories with src files. + +Type "make package-diff" to list all differences between pairs of +files in both the src dir and a package dir. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst new file mode 100644 index 0000000000..07d427db49 --- /dev/null +++ b/doc/src/Build_settings.rst @@ -0,0 +1,479 @@ +Optional build settings +======================= + +LAMMPS can be built with several optional settings. Each sub-section +explain how to do this for building both with CMake and make. + +| :ref:`C++11 standard compliance test ` when building all of LAMMPS +| :ref:`FFT library ` for use with the :doc:`kspace\_style pppm ` command +| :ref:`Size of LAMMPS data types ` +| :ref:`Read or write compressed files ` +| :ref:`Output of JPG and PNG files ` via the :doc:`dump image ` command +| :ref:`Output of movie files ` via the :doc:`dump\_movie ` command +| :ref:`Memory allocation alignment ` +| :ref:`Workaround for long long integers ` +| :ref:`Error handling exceptions ` when using LAMMPS as a library +| + + +---------- + + +.. _cxx11: + +C++11 standard compliance test +------------------------------------------ + +The LAMMPS developers plan to transition to make the C++11 standard the +minimum requirement for compiling LAMMPS. Currently this only applies to +some packages like KOKKOS while the rest aims to be compatible with the C++98 +standard. Most currently used compilers are compatible with C++11; some need +to set extra flags to switch. To determine the impact of requiring C++11, +we have added a simple compliance test to the source code, that will cause +the compilation to abort, if C++11 compliance is not available or enabled. +To bypass this check, you need to change a setting in the makefile or +when calling CMake. + +**CMake variable**\ : + + +.. parsed-literal:: + + -D DISABLE_CXX11_REQUIREMENT=yes + +You can set additional C++ compiler flags (beyond those selected by CMake) +through the CMAKE\_CXX\_FLAGS variable. Example for CentOS 7: + + +.. parsed-literal:: + + -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -DNDEBUG -std=c++11" + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_CXX98 + + +---------- + + +.. _fft: + +FFT library +--------------------- + +When the KSPACE package is included in a LAMMPS build, the +:doc:`kspace\_style pppm ` command performs 3d FFTs which +require use of an FFT library to compute 1d FFTs. The KISS FFT +library is included with LAMMPS but other libraries can be faster. +LAMMPS can use them if they are available on your system. + +**CMake variables**\ : + + +.. parsed-literal:: + + -D FFT=value # FFTW3 or MKL or KISS, default is FFTW3 if found, else KISS + -D FFT_SINGLE=value # yes or no (default), no = double precision + -D FFT_PACK=value # array (default) or pointer or memcpy + +.. note:: + + The values for the FFT variable must be in upper-case. This is + an exception to the rule that all CMake variables can be specified + with lower-case values. + +Usually these settings are all that is needed. If CMake cannot find +the FFT library, you can set these variables: + + +.. parsed-literal:: + + -D FFTW3_INCLUDE_DIRS=path # path to FFTW3 include files + -D FFTW3_LIBRARIES=path # path to FFTW3 libraries + -D MKL_INCLUDE_DIRS=path # ditto for Intel MKL library + -D MKL_LIBRARIES=path + +**Makefile.machine settings**\ : + + +.. parsed-literal:: + + FFT_INC = -DFFT_FFTW3 # -DFFT_FFTW3, -DFFT_FFTW (same as -DFFT_FFTW3), -DFFT_MKL, or -DFFT_KISS + # default is KISS if not specified + FFT_INC = -DFFT_SINGLE # do not specify for double precision + FFT_INC = -DFFT_PACK_ARRAY # or -DFFT_PACK_POINTER or -DFFT_PACK_MEMCPY + +# default is FFT\_PACK\_ARRAY if not specified + + +.. parsed-literal:: + + FFT_INC = -I/usr/local/include + FFT_PATH = -L/usr/local/lib + FFT_LIB = -lfftw3 # FFTW3 double precision + FFT_LIB = -lfftw3 -lfftw3f # FFTW3 single precision + FFT_LIB = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core # MKL with Intel compiler + FFT_LIB = -lmkl_gf_lp64 -lmkl_sequential -lmkl_core # MKL with GNU compier + +As with CMake, you do not need to set paths in FFT\_INC or FFT\_PATH, if +make can find the FFT header and library files. You must specify +FFT\_LIB with the appropriate FFT libraries to include in the link. + +**CMake and make info**\ : + +The `KISS FFT library `_ is included in the LAMMPS +distribution. It is portable across all platforms. Depending on the +size of the FFTs and the number of processors used, the other +libraries listed here can be faster. + +However, note that long-range Coulombics are only a portion of the +per-timestep CPU cost, FFTs are only a portion of long-range +Coulombics, and 1d FFTs are only a portion of the FFT cost (parallel +communication can be costly). A breakdown of these timings is printed +to the screen at the end of a run using the :doc:`kspace\_style pppm ` command. The :doc:`Run output ` +doc page gives more details. + +FFTW is a fast, portable FFT library that should also work on any +platform and can be faster than the KISS FFT library. You can +download it from `www.fftw.org `_. LAMMPS requires +version 3.X; the legacy version 2.1.X is no longer supported. + +Building FFTW for your box should be as simple as ./configure; make; +make install. The install command typically requires root privileges +(e.g. invoke it via sudo), unless you specify a local directory with +the "--prefix" option of configure. Type "./configure --help" to see +various options. + +The Intel MKL math library is part of the Intel compiler suite. It +can be used with the Intel or GNU compiler (see FFT\_LIB setting above). + +Performing 3d FFTs in parallel can be time consuming due to data +access and required communication. This cost can be reduced by +performing single-precision FFTs instead of double precision. Single +precision means the real and imaginary parts of a complex datum are +4-byte floats. Double precision means they are 8-byte doubles. Note +that Fourier transform and related PPPM operations are somewhat less +sensitive to floating point truncation errors and thus the resulting +error is less than the difference in precision. Using the -DFFT\_SINGLE +setting trades off a little accuracy for reduced memory use and +parallel communication costs for transposing 3d FFT data. + +When using -DFFT\_SINGLE with FFTW3 you may need to build the FFTW +library a second time with support for single-precision. + +For FFTW3, do the following, which should produce the additional +library libfftw3f.a + + +.. parsed-literal:: + + make clean + ./configure --enable-single; make; make install + +Performing 3d FFTs requires communication to transpose the 3d FFT +grid. The data packing/unpacking for this can be done in one of 3 +modes (ARRAY, POINTER, MEMCPY) as set by the FFT\_PACK syntax above. +Depending on the machine, the size of the FFT grid, the number of +processors used, one option may be slightly faster. The default is +ARRAY mode. + + +---------- + + +.. _size: + +Size of LAMMPS data types +------------------------------------ + +LAMMPS has a few integer data types which can be defined as 4-byte or +8-byte integers. The default setting of "smallbig" is almost always +adequate. + +**CMake variable**\ : + + +.. parsed-literal:: + + -D LAMMPS_SIZES=value # smallbig (default) or bigbig or smallsmall + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL + +# default is LAMMPS\_SMALLBIG if not specified +**CMake and make info**\ : + +The default "smallbig" setting allows for simulations with: + +* total atom count = 2\^63 atoms (about 9e18) +* total timesteps = 2\^63 (about 9e18) +* atom IDs = 2\^31 (about 2 billion) +* image flags = roll over at 512 + +The "bigbig" setting increases the latter two limits. It allows for: + +* total atom count = 2\^63 atoms (about 9e18) +* total timesteps = 2\^63 (about 9e18) +* atom IDs = 2\^63 (about 9e18) +* image flags = roll over at about 1 million (2\^20) + +The "smallsmall" setting is only needed if your machine does not +support 8-byte integers. It allows for: + +* total atom count = 2\^31 atoms (about 2 billion) +* total timesteps = 2\^31 (about 2 billion) +* atom IDs = 2\^31 (about 2 billion) +* image flags = roll over at 512 (2\^9) + +Atom IDs are not required for atomic systems which do not store bond +topology information, though IDs are enabled by default. The +:doc:`atom\_modify id no ` command will turn them off. Atom +IDs are required for molecular systems with bond topology (bonds, +angles, dihedrals, etc). Thus if you model a molecular system with +more than 2 billion atoms, you need the "bigbig" setting. + +Image flags store 3 values per atom which count the number of times an +atom has moved through the periodic box in each dimension. See the +:doc:`dump ` doc page for a discussion. If an atom moves through +the periodic box more than this limit, the value will "roll over", +e.g. from 511 to -512, which can cause diagnostics like the +mean-squared displacement, as calculated by the :doc:`compute msd ` command, to be faulty. + +Note that the USER-ATC package and the USER-INTEL package are currently +not compatible with the "bigbig" setting. Also, there are limitations +when using the library interface. Some functions with known issues +have been replaced by dummy calls printing a corresponding error rather +than crashing randomly or corrupting data. + +Also note that the GPU package requires its lib/gpu library to be +compiled with the same size setting, or the link will fail. A CMake +build does this automatically. When building with make, the setting +in whichever lib/gpu/Makefile is used must be the same as above. + + +---------- + + +.. _graphics: + +Output of JPG, PNG, and movie files +-------------------------------------------------- + +The :doc:`dump image ` command has options to output JPEG or +PNG image files. Likewise the :doc:`dump movie ` command +outputs movie files in MPEG format. Using these options requires the +following settings: + +**CMake variables**\ : + + +.. parsed-literal:: + + -D WITH_JPEG=value # yes or no + # default = yes if CMake finds JPEG files, else no + -D WITH_PNG=value # yes or no + # default = yes if CMake finds PNG and ZLIB files, else no + -D WITH_FFMPEG=value # yes or no + # default = yes if CMake can find ffmpeg, else no + +Usually these settings are all that is needed. If CMake cannot find +the graphics header, library, executable files, you can set these +variables: + + +.. parsed-literal:: + + -D JPEG_INCLUDE_DIR=path # path to jpeglib.h header file + -D JPEG_LIBRARIES=path # path to libjpeg.a (.so) file + -D PNG_INCLUDE_DIR=path # path to png.h header file + -D PNG_LIBRARIES=path # path to libpng.a (.so) file + -D ZLIB_INCLUDE_DIR=path # path to zlib.h header file + -D ZLIB_LIBRARIES=path # path to libz.a (.so) file + -D FFMPEG_EXECUTABLE=path # path to ffmpeg executable + +**Makefile.machine settings**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_JPEG + LMP_INC = -DLAMMPS_PNG + LMP_INC = -DLAMMPS_FFMPEG + + JPG_INC = -I/usr/local/include # path to jpeglib.h, png.h, zlib.h header files if make cannot find them + JPG_PATH = -L/usr/lib # paths to libjpeg.a, libpng.a, libz.a (.so) files if make cannot find them + JPG_LIB = -ljpeg -lpng -lz # library names + +As with CMake, you do not need to set JPG\_INC or JPG\_PATH, if make can +find the graphics header and library files. You must specify JPG\_LIB +with a list of graphics libraries to include in the link. You must +insure ffmpeg is in a directory where LAMMPS can find it at runtime, +i.e. a dir in your PATH environment variable. + +**CMake and make info**\ : + +Using ffmpeg to output movie files requires that your machine +supports the "popen" function in the standard runtime library. + +.. note:: + + On some clusters with high-speed networks, using the fork() + library calls (required by popen()) can interfere with the fast + communication library and lead to simulations using ffmpeg to hang or + crash. + + +---------- + + +.. _gzip: + +Read or write compressed files +----------------------------------------- + +If this option is enabled, large files can be read or written with +gzip compression by several LAMMPS commands, including +:doc:`read\_data `, :doc:`rerun `, and :doc:`dump `. + +**CMake variables**\ : + + +.. parsed-literal:: + + -D WITH_GZIP=value # yes or no + # default is yes if CMake can find gzip, else no + -D GZIP_EXECUTABLE=path # path to gzip executable if CMake cannot find it + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_GZIP + +**CMake and make info**\ : + +This option requires that your machine supports the "popen()" function +in the standard runtime library and that a gzip executable can be +found by LAMMPS during a run. + +.. note:: + + On some clusters with high-speed networks, using the fork() + library calls (required by popen()) can interfere with the fast + communication library and lead to simulations using compressed output + or input to hang or crash. For selected operations, compressed file + I/O is also available using a compression library instead, which is + what the :ref:`COMPRESS package ` enables. + + +---------- + + +.. _align: + +Memory allocation alignment +--------------------------------------- + +This setting enables the use of the posix\_memalign() call instead of +malloc() when LAMMPS allocates large chunks or memory. This can make +vector instructions on CPUs more efficient, if dynamically allocated +memory is aligned on larger-than-default byte boundaries. +On most current systems, the malloc() implementation returns +pointers that are aligned to 16-byte boundaries. Using SSE vector +instructions efficiently, however, requires memory blocks being +aligned on 64-byte boundaries. + +**CMake variable**\ : + + +.. parsed-literal:: + + -D LAMMPS_MEMALIGN=value # 0, 8, 16, 32, 64 (default) + +Use a LAMMPS\_MEMALIGN value of 0 to disable using posix\_memalign() +and revert to using the malloc() C-library function instead. When +compiling LAMMPS for Windows systems, malloc() will always be used +and this setting ignored. + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_MEMALIGN=value # 8, 16, 32, 64 + +Do not set -DLAMMPS\_MEMALIGN, if you want to have memory allocated +with the malloc() function call instead. -DLAMMPS\_MEMALIGN **cannot** +be used on Windows, as it does use different function calls for +allocating aligned memory, that are not compatible with how LAMMPS +manages its dynamical memory. + + +---------- + + +.. _longlong: + +Workaround for long long integers +------------------------------------------------ + +If your system or MPI version does not recognize "long long" data +types, the following setting will be needed. It converts "long long" +to a "long" data type, which should be the desired 8-byte integer on +those systems: + +**CMake variable**\ : + + +.. parsed-literal:: + + -D LAMMPS_LONGLONG_TO_LONG=value # yes or no (default) + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_LONGLONG_TO_LONG + + +---------- + + +.. _exceptions: + +Exception handling when using LAMMPS as a library +------------------------------------------------------------------ + +This setting is useful when external codes drive LAMMPS as a library. +With this option enabled LAMMPS errors do not kill the caller. +Instead, the call stack is unwound and control returns to the caller, +e.g. to Python. + +**CMake variable**\ : + + +.. parsed-literal:: + + -D LAMMPS_EXCEPTIONS=value # yes or no (default) + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_EXCEPTIONS + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/src/Build_windows.rst b/doc/src/Build_windows.rst new file mode 100644 index 0000000000..fd96b37983 --- /dev/null +++ b/doc/src/Build_windows.rst @@ -0,0 +1,111 @@ +Notes for building LAMMPS on Windows +==================================== + +* :ref:`General remarks ` +* :ref:`Running Linux on Windows ` +* :ref:`Using GNU GCC ported to Windows ` +* :ref:`Using a cross-compiler ` + + +---------- + + +.. _generic: + +General remarks +----------------------------- + +LAMMPS is developed and tested primarily on Linux machines. The vast +majority of HPC clusters and supercomputers today runs on Linux as well. +Thus portability to other platforms is desired, but not always achieved. +The LAMMPS developers strongly rely on LAMMPS users giving feedback and +providing assistance in resolving portability issues. This particularly +true for compiling LAMMPS on Windows, since this platform has significant +differences with some low-level functionality. + +.. _linux: + +Running Linux on Windows +------------------------------------ + +So before trying to build LAMMPS on Windows, please consider if using +the pre-compiled Windows binary packages are sufficient for your needs +(as an aside, those packages themselves are build on a Linux machine +using cross-compilers). If it is necessary for your to compile LAMMPS +on a Windows machine (e.g. because it is your main desktop), please also +consider using a virtual machine software and run a Linux virtual machine, +or - if have a recently updated Windows 10 installation - consider using +the Windows subsystem for Linux, which allows to run a bash shell from +Ubuntu and from there on, you can pretty much use that shell like you +are running on an Ubuntu Linux machine (e.g. installing software via +apt-get). For more details on that, please see :doc:`this tutorial ` + +.. _gnu: + +Using GNU GCC ported to Windows +----------------------------------------- + +One option for compiling LAMMPS on Windows natively, that has been known +to work in the past is to install a bash shell, unix shell utilities, +perl, GNU make, and a GNU compiler ported to Windows. The Cygwin package +provides a unix/linux interface to low-level Windows functions, so LAMMPS +can be compiled on Windows. The necessary (minor) modifications to LAMMPS +are included, but may not always up-to-date for recently added functionality +and the corresponding new code. A machine makefile for using cygwin for +the old build system is provided. Using CMake for this mode of compilation +is untested and not likely to work. + +When compiling for Windows do **not** set the -DLAMMPS\_MEMALIGN define +in the LMP\_INC makefile variable and add -lwsock32 -lpsapi to the linker +flags in LIB makefile variable. Try adding -static-libgcc or -static or +both to the linker flags when your resulting LAMMPS Windows executable +complains about missing .dll files. The CMake configuration should set +this up automatically, but is untested. + +In case of problems, you are recommended to contact somebody with +experience in using cygwin. If you do come across portability problems +requiring changes to the LAMMPS source code, or figure out corrections +yourself, please report them on the lammps-users mailing list, or file +them as an issue or pull request on the LAMMPS GitHub project. + +.. _cross: + +Using a cross-compiler +---------------------------------- + +If you need to provide custom LAMMPS binaries for Windows, but do not +need to do the compilation on Windows, please consider using a Linux +to Windows cross-compiler. This is how currently the Windows binary +packages are created by the LAMMPS developers. Because of that, this is +probably the currently best tested and supported way to build LAMMPS +executables for Windows. There are makefiles provided for the +traditional build system, but CMake has also been successfully tested +using the mingw32-cmake and mingw64-cmake wrappers that are bundled +with the cross-compiler environment on Fedora machines. A CMake preset +selecting all packages compatible with this cross-compilation build +is provided. You likely need to disable the GPU package unless you +download and install the contents of the pre-compiled `OpenCL ICD loader library `_ +into your MinGW64 cross-compiler environment. The cross-compilation +currently will only produce non-MPI serial binaries. + +Please keep in mind, though, that this only applies to compiling LAMMPS. +Whether the resulting binaries do work correctly is no tested by the +LAMMPS developers. We instead rely on the feedback of the users +of these pre-compiled LAMMPS packages for Windows. We will try to resolve +issues to the best of our abilities if we become aware of them. However +this is subject to time constraints and focus on HPC platforms. + +.. _native: + +Native Visual C++ support +-------------------------------------- + +Support for the Visual C++ compilers is currently not available. The +CMake build system is capable of creating suitable a Visual Studio +style build environment, but the LAMMPS code itself is not fully ported +to support Visual C++. Volunteers to take on this task are welcome. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/src/Commands.rst b/doc/src/Commands.rst new file mode 100644 index 0000000000..f192d6a59d --- /dev/null +++ b/doc/src/Commands.rst @@ -0,0 +1,29 @@ +Commands +******** + +These pages describe how a LAMMPS input script is formatted and the +commands in it are used to define a LAMMPS simulation. + + +.. toctree:: + :maxdepth: 1 + + Commands_input + Commands_parse + Commands_structure + Commands_category + +.. toctree:: + :maxdepth: 1 + + Commands_all + Commands_fix + Commands_compute + Commands_pair + Commands_bond + Commands_kspace + +.. toctree:: + :maxdepth: 1 + + Commands_removed diff --git a/doc/src/Commands.txt b/doc/src/Commands.txt deleted file mode 100644 index bcbbe524a8..0000000000 --- a/doc/src/Commands.txt +++ /dev/null @@ -1,60 +0,0 @@ -"Previous Section"_Run_head.html - "LAMMPS WWW Site"_lws - -"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next -Section"_Packages.html :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html#comm) - -:line - -Commands :h2 - -These pages describe how a LAMMPS input script is formatted and the -commands in it are used to define a LAMMPS simulation. - - - - - -"LAMMPS input scripts"_Commands_input.html -"Parsing rules for input scripts"_Commands_parse.html -"Input script structure"_Commands_structure.html -"Commands by category"_Commands_category.html :all(b) - -"General commands"_Commands_all.html -"Fix commands"_Commands_fix.html -"Compute commands"_Commands_compute.html -"Pair commands"_Commands_pair.html -"Bond, angle, dihedral, improper commands"_Commands_bond.html -"KSpace solvers"_Commands_kspace.html :all(b) - -"Removed commands and packages"_Commands_removed.html :all(b) - - - diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst new file mode 100644 index 0000000000..5ad8fff44c --- /dev/null +++ b/doc/src/Commands_all.rst @@ -0,0 +1,141 @@ +.. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + +General commands +================ + +An alphabetic list of all general LAMMPS commands. + +.. table_from_list:: + :columns: 6 + + * :doc:`angle_coeff ` + * :doc:`angle_style ` + * :doc:`atom_modify ` + * :doc:`atom_style ` + * :doc:`balance ` + * :doc:`bond_coeff ` + * :doc:`bond_style ` + * :doc:`bond_write ` + * :doc:`boundary ` + * :doc:`box ` + * :doc:`change_box ` + * :doc:`clear ` + * :doc:`comm_modify ` + * :doc:`comm_style ` + * :doc:`compute ` + * :doc:`compute_modify ` + * :doc:`create_atoms ` + * :doc:`create_bonds ` + * :doc:`create_box ` + * :doc:`delete_atoms ` + * :doc:`delete_bonds ` + * :doc:`dielectric ` + * :doc:`dihedral_coeff ` + * :doc:`dihedral_style ` + * :doc:`dimension ` + * :doc:`displace_atoms ` + * :doc:`dump ` + * :doc:`dump adios ` + * :doc:`dump image ` + * :doc:`dump movie ` + * :doc:`dump netcdf ` + * :doc:`dump netcdf/mpiio ` + * :doc:`dump vtk ` + * :doc:`dump_modify ` + * :doc:`dynamical_matrix ` + * :doc:`echo ` + * :doc:`fix ` + * :doc:`fix_modify ` + * :doc:`group ` + * :doc:`group2ndx ` + * :doc:`hyper ` + * :doc:`if ` + * :doc:`improper_coeff ` + * :doc:`improper_style ` + * :doc:`include ` + * :doc:`info ` + * :doc:`jump ` + * :doc:`kim_init ` + * :doc:`kim_interactions ` + * :doc:`kim_param ` + * :doc:`kim_query ` + * :doc:`kspace_modify ` + * :doc:`kspace_style ` + * :doc:`label