diff --git a/common/allocate.c b/common/allocate.c index 4c64794..3085e8d 100644 --- a/common/allocate.c +++ b/common/allocate.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/common/eam_utils.c b/common/eam_utils.c index aaa5f40..7bb8a60 100644 --- a/common/eam_utils.c +++ b/common/eam_utils.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/common/includes/allocate.h b/common/includes/allocate.h index b7587e3..6b6a087 100644 --- a/common/includes/allocate.h +++ b/common/includes/allocate.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include diff --git a/common/includes/eam.h b/common/includes/eam.h index 03d7ecc..39902a5 100644 --- a/common/includes/eam.h +++ b/common/includes/eam.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include diff --git a/common/includes/likwid-marker.h b/common/includes/likwid-marker.h index ebf8b89..f6df956 100644 --- a/common/includes/likwid-marker.h +++ b/common/includes/likwid-marker.h @@ -1,25 +1,9 @@ /* - * ======================================================================================= - * - * Filename: likwid-marker.h - * - * Description: Header File of likwid Marker API - * - * Version: - * Released: - * - * Authors: Thomas Gruber (tg), thomas.roehl@googlemail.com - * - * Project: likwid - * - * Copyright (C) 2016 RRZE, University Erlangen-Nuremberg - * - * This program is free software: you can redistribute it and/or modify it under - * the terms of the GNU General Public License as published by the Free Software - * Foundation, either version 3 of the License, or (at your option) any later - * version. - * - * This program is distributed in the hope that it will be useful, but WITHOUT ANY + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. + */ * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A * PARTICULAR PURPOSE. See the GNU General Public License for more details. * diff --git a/common/includes/parameter.h b/common/includes/parameter.h index 7cd2296..c76dcd5 100644 --- a/common/includes/parameter.h +++ b/common/includes/parameter.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #ifndef __PARAMETER_H_ #define __PARAMETER_H_ diff --git a/common/includes/simd.h b/common/includes/simd.h index aa98455..326ce66 100644 --- a/common/includes/simd.h +++ b/common/includes/simd.h @@ -1,26 +1,9 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ - #include #include #include diff --git a/common/includes/simd/avx512_double.h b/common/includes/simd/avx512_double.h index 8ac288f..62a0d67 100644 --- a/common/includes/simd/avx512_double.h +++ b/common/includes/simd/avx512_double.h @@ -1,26 +1,9 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ - #include #ifndef NO_ZMM_INTRIN # include diff --git a/common/includes/simd/avx512_float.h b/common/includes/simd/avx512_float.h index 836bdb0..954e54f 100644 --- a/common/includes/simd/avx512_float.h +++ b/common/includes/simd/avx512_float.h @@ -1,26 +1,9 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ - #include #include #include diff --git a/common/includes/simd/avx_avx2_double.h b/common/includes/simd/avx_avx2_double.h index 637d1ed..4426d17 100644 --- a/common/includes/simd/avx_avx2_double.h +++ b/common/includes/simd/avx_avx2_double.h @@ -1,26 +1,9 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ - #include #include #include diff --git a/common/includes/simd/avx_avx2_float.h b/common/includes/simd/avx_avx2_float.h index d3c4075..4ebe09a 100644 --- a/common/includes/simd/avx_avx2_float.h +++ b/common/includes/simd/avx_avx2_float.h @@ -1,26 +1,9 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ - #include #include diff --git a/common/includes/thermo.h b/common/includes/thermo.h index 3006bc4..a9d8357 100644 --- a/common/includes/thermo.h +++ b/common/includes/thermo.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/common/includes/timers.h b/common/includes/timers.h index 2400c01..28e17cd 100644 --- a/common/includes/timers.h +++ b/common/includes/timers.h @@ -1,3 +1,9 @@ +/* + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. + */ #ifndef __TIMERS_H_ #define __TIMERS_H_ diff --git a/common/includes/timing.h b/common/includes/timing.h index 4462b91..484659f 100644 --- a/common/includes/timing.h +++ b/common/includes/timing.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #ifndef __TIMING_H_ #define __TIMING_H_ diff --git a/common/includes/util.h b/common/includes/util.h index 680c78d..07aae92 100644 --- a/common/includes/util.h +++ b/common/includes/util.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #ifndef __UTIL_H_ #define __UTIL_H_ diff --git a/common/parameter.c b/common/parameter.c index c38276d..50039fc 100644 --- a/common/parameter.c +++ b/common/parameter.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/common/thermo.c b/common/thermo.c index 69497a8..0683876 100644 --- a/common/thermo.c +++ b/common/thermo.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/common/timing.c b/common/timing.c index 2c1f12a..8889ef6 100644 --- a/common/timing.c +++ b/common/timing.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/common/util.c b/common/util.c index b327012..9f5ec27 100644 --- a/common/util.c +++ b/common/util.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/gromacs/atom.c b/gromacs/atom.c index 88ee0f8..a34cccd 100644 --- a/gromacs/atom.c +++ b/gromacs/atom.c @@ -1,26 +1,8 @@ /* - * ======================================================================================= - * - * Authors: Jan Eitzinger (je), jan.eitzinger@fau.de - * Rafael Ravedutti (rr), rafaelravedutti@gmail.com - * - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/gromacs/force_eam.c b/gromacs/force_eam.c index 1c1456b..10b55e5 100644 --- a/gromacs/force_eam.c +++ b/gromacs/force_eam.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/gromacs/force_lj.c b/gromacs/force_lj.c index 6754506..20c5961 100644 --- a/gromacs/force_lj.c +++ b/gromacs/force_lj.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include diff --git a/gromacs/includes/atom.h b/gromacs/includes/atom.h index 7c742d0..6716db2 100644 --- a/gromacs/includes/atom.h +++ b/gromacs/includes/atom.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include diff --git a/gromacs/includes/neighbor.h b/gromacs/includes/neighbor.h index 69c9093..ddaaeed 100644 --- a/gromacs/includes/neighbor.h +++ b/gromacs/includes/neighbor.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/gromacs/includes/pbc.h b/gromacs/includes/pbc.h index 648efd2..4a04180 100644 --- a/gromacs/includes/pbc.h +++ b/gromacs/includes/pbc.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/gromacs/includes/stats.h b/gromacs/includes/stats.h index df022d0..f97abf2 100644 --- a/gromacs/includes/stats.h +++ b/gromacs/includes/stats.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/gromacs/includes/tracing.h b/gromacs/includes/tracing.h index eab11ab..7c4c59e 100644 --- a/gromacs/includes/tracing.h +++ b/gromacs/includes/tracing.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/gromacs/includes/vtk.h b/gromacs/includes/vtk.h index ceed424..5311342 100644 --- a/gromacs/includes/vtk.h +++ b/gromacs/includes/vtk.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include diff --git a/gromacs/includes/xtc.h b/gromacs/includes/xtc.h index 96ecfc6..201cb2d 100644 --- a/gromacs/includes/xtc.h +++ b/gromacs/includes/xtc.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include diff --git a/gromacs/main-stub.c b/gromacs/main-stub.c index c7596e7..5afa090 100644 --- a/gromacs/main-stub.c +++ b/gromacs/main-stub.c @@ -1,3 +1,9 @@ +/* + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. + */ #include #include //--- diff --git a/gromacs/main.c b/gromacs/main.c index 82df629..b482992 100644 --- a/gromacs/main.c +++ b/gromacs/main.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/gromacs/neighbor.c b/gromacs/neighbor.c index bf14f13..fea0d2f 100644 --- a/gromacs/neighbor.c +++ b/gromacs/neighbor.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/gromacs/pbc.c b/gromacs/pbc.c index 301ee28..8a484c5 100644 --- a/gromacs/pbc.c +++ b/gromacs/pbc.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/gromacs/stats.c b/gromacs/stats.c index c3c9f43..9f2f562 100644 --- a/gromacs/stats.c +++ b/gromacs/stats.c @@ -1,3 +1,9 @@ +/* + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. + */ #include #include diff --git a/gromacs/tracing.c b/gromacs/tracing.c index 0bf3bfc..ef44ad9 100644 --- a/gromacs/tracing.c +++ b/gromacs/tracing.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/gromacs/vtk.c b/gromacs/vtk.c index 2a29a26..b683dc8 100644 --- a/gromacs/vtk.c +++ b/gromacs/vtk.c @@ -1,3 +1,9 @@ +/* + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. + */ #include #include diff --git a/gromacs/xtc.c b/gromacs/xtc.c index 08fb0c9..333f592 100644 --- a/gromacs/xtc.c +++ b/gromacs/xtc.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include //--- diff --git a/lammps/atom.c b/lammps/atom.c index 0e0a3fe..53fc05c 100644 --- a/lammps/atom.c +++ b/lammps/atom.c @@ -1,26 +1,8 @@ /* - * ======================================================================================= - * - * Authors: Jan Eitzinger (je), jan.eitzinger@fau.de - * Rafael Ravedutti (rr), rafaelravedutti@gmail.com - * - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/lammps/cuda/force.cu b/lammps/cuda/force.cu index 3d5ad2d..a05ce7f 100644 --- a/lammps/cuda/force.cu +++ b/lammps/cuda/force.cu @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include @@ -28,7 +12,7 @@ #include #include #include -//--- +//--- #include extern "C" { diff --git a/lammps/cuda/neighbor.cu b/lammps/cuda/neighbor.cu index 4a033e5..3fb74c2 100644 --- a/lammps/cuda/neighbor.cu +++ b/lammps/cuda/neighbor.cu @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include @@ -120,13 +104,13 @@ __global__ void binatoms_kernel(DeviceAtom a, int nall, int* bincount, int* bins if(i >= nall) { return; } - + MD_FLOAT x = atom_x(i); MD_FLOAT y = atom_y(i); MD_FLOAT z = atom_z(i); int ibin = coord2bin_device(x, y, z, np); int ac = atomicAdd(&bincount[ibin], 1); - + if(ac < atoms_per_bin){ bins[ibin * atoms_per_bin + ac] = i; } else { @@ -142,10 +126,10 @@ __global__ void compute_neighborhood( if(i >= nlocal) { return; } - + DeviceAtom *atom = &a; DeviceNeighbor *neighbor = &neigh; - + int* neighptr = &(neighbor->neighbors[i]); int n = 0; MD_FLOAT xtmp = atom_x(i); @@ -269,7 +253,7 @@ void buildNeighbor_cuda(Atom *atom, Neighbor *neighbor) { } int resize = 1; - + if(nall > nmax) { nmax = nall; d_neighbor->neighbors = (int *) reallocateGPU(d_neighbor->neighbors, nmax * neighbor->maxneighs * sizeof(int)); diff --git a/lammps/cuda/pbc.cu b/lammps/cuda/pbc.cu index f413ddd..b80383c 100644 --- a/lammps/cuda/pbc.cu +++ b/lammps/cuda/pbc.cu @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/lammps/device.c b/lammps/device.c index d37885f..a90f8cb 100644 --- a/lammps/device.c +++ b/lammps/device.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include @@ -77,13 +61,13 @@ void memsetGPU(void *d_ptr, int value, size_t bytesize) { void initDevice(Atom *atom, Neighbor *neighbor) { DeviceAtom *d_atom = &(atom->d_atom); DeviceNeighbor *d_neighbor = &(neighbor->d_neighbor); - + d_atom->epsilon = (MD_FLOAT *) allocateGPU(sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes); d_atom->sigma6 = (MD_FLOAT *) allocateGPU(sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes); d_atom->cutforcesq = (MD_FLOAT *) allocateGPU(sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes); d_neighbor->neighbors = (int *) allocateGPU(sizeof(int) * atom->Nmax * neighbor->maxneighs); d_neighbor->numneigh = (int *) allocateGPU(sizeof(int) * atom->Nmax); - + memcpyToGPU(d_atom->x, atom->x, sizeof(MD_FLOAT) * atom->Nmax * 3); memcpyToGPU(d_atom->vx, atom->vx, sizeof(MD_FLOAT) * atom->Nmax * 3); memcpyToGPU(d_atom->sigma6, atom->sigma6, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes); diff --git a/lammps/force_dem.c b/lammps/force_dem.c index fdae21f..d40de02 100644 --- a/lammps/force_dem.c +++ b/lammps/force_dem.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include //--- diff --git a/lammps/force_eam.c b/lammps/force_eam.c index 539d488..d9edcde 100644 --- a/lammps/force_eam.c +++ b/lammps/force_eam.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/lammps/force_lj.c b/lammps/force_lj.c index 228f77f..ab27f09 100644 --- a/lammps/force_lj.c +++ b/lammps/force_lj.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/lammps/includes/atom.h b/lammps/includes/atom.h index 70c7863..ea00284 100644 --- a/lammps/includes/atom.h +++ b/lammps/includes/atom.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include diff --git a/lammps/includes/device.h b/lammps/includes/device.h index e3e5a6a..3c6d0c4 100644 --- a/lammps/includes/device.h +++ b/lammps/includes/device.h @@ -1,3 +1,9 @@ +/* + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. + */ #include #include diff --git a/lammps/includes/integrate.h b/lammps/includes/integrate.h index a0e0301..56b5730 100644 --- a/lammps/includes/integrate.h +++ b/lammps/includes/integrate.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include //--- diff --git a/lammps/includes/neighbor.h b/lammps/includes/neighbor.h index 5b1d9ed..3b94175 100644 --- a/lammps/includes/neighbor.h +++ b/lammps/includes/neighbor.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/lammps/includes/pbc.h b/lammps/includes/pbc.h index c64f4a0..0703b8b 100644 --- a/lammps/includes/pbc.h +++ b/lammps/includes/pbc.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include //--- diff --git a/lammps/includes/stats.h b/lammps/includes/stats.h index 7b99870..fff315d 100644 --- a/lammps/includes/stats.h +++ b/lammps/includes/stats.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/lammps/includes/tracing.h b/lammps/includes/tracing.h index eab11ab..7c4c59e 100644 --- a/lammps/includes/tracing.h +++ b/lammps/includes/tracing.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/lammps/includes/vtk.h b/lammps/includes/vtk.h index 0f03a74..db5bfa4 100644 --- a/lammps/includes/vtk.h +++ b/lammps/includes/vtk.h @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include diff --git a/lammps/main-stub.c b/lammps/main-stub.c index 0bffd3a..18b6a03 100644 --- a/lammps/main-stub.c +++ b/lammps/main-stub.c @@ -1,3 +1,9 @@ +/* + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. + */ #include #include //--- diff --git a/lammps/main.c b/lammps/main.c index 89a6d08..c08f1da 100644 --- a/lammps/main.c +++ b/lammps/main.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/lammps/neighbor.c b/lammps/neighbor.c index 97d001e..1c88096 100644 --- a/lammps/neighbor.c +++ b/lammps/neighbor.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/lammps/pbc.c b/lammps/pbc.c index de89558..0e86b97 100644 --- a/lammps/pbc.c +++ b/lammps/pbc.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/lammps/stats.c b/lammps/stats.c index 1df7e5c..636f934 100644 --- a/lammps/stats.c +++ b/lammps/stats.c @@ -1,3 +1,9 @@ +/* + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. + */ #include #include diff --git a/lammps/tracing.c b/lammps/tracing.c index a6d07cf..13e68fe 100644 --- a/lammps/tracing.c +++ b/lammps/tracing.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2021 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include diff --git a/lammps/vtk.c b/lammps/vtk.c index b3ff0e6..c02ba1e 100644 --- a/lammps/vtk.c +++ b/lammps/vtk.c @@ -1,3 +1,9 @@ +/* + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. + */ #include #include diff --git a/util/mdBench.c b/util/mdBench.c index 646f797..5311965 100644 --- a/util/mdBench.c +++ b/util/mdBench.c @@ -1,24 +1,8 @@ /* - * ======================================================================================= - * - * Author: Jan Eitzinger (je), jan.eitzinger@fau.de - * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg - * - * This file is part of MD-Bench. - * - * MD-Bench is free software: you can redistribute it and/or modify it - * under the terms of the GNU Lesser General Public License as published - * by the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY - * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A - * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more - * details. - * - * You should have received a copy of the GNU Lesser General Public License along - * with MD-Bench. If not, see . - * ======================================================================================= + * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg. + * All rights reserved. This file is part of MD-Bench. + * Use of this source code is governed by a LGPL-3.0 + * license that can be found in the LICENSE file. */ #include #include