diff --git "a/LifeSciences/namd-2.13/doc/Devkit\346\212\245\345\221\212/NAMD-v2.13 Devkit\350\277\201\347\247\273\344\270\216\350\260\203\344\274\230\346\212\245\345\221\212.docx" "b/LifeSciences/namd-2.13/doc/Devkit\346\212\245\345\221\212/NAMD-v2.13 Devkit\350\277\201\347\247\273\344\270\216\350\260\203\344\274\230\346\212\245\345\221\212.docx" new file mode 100644 index 0000000000000000000000000000000000000000..1db2e8d97f3082b30c4107994cc7ab06fccc505c Binary files /dev/null and "b/LifeSciences/namd-2.13/doc/Devkit\346\212\245\345\221\212/NAMD-v2.13 Devkit\350\277\201\347\247\273\344\270\216\350\260\203\344\274\230\346\212\245\345\221\212.docx" differ diff --git "a/LifeSciences/namd-2.13/doc/Devkit\346\212\245\345\221\212/namd\346\272\220\347\240\201\350\277\201\347\247\273\346\212\245\345\221\212.html" "b/LifeSciences/namd-2.13/doc/Devkit\346\212\245\345\221\212/namd\346\272\220\347\240\201\350\277\201\347\247\273\346\212\245\345\221\212.html" new file mode 100644 index 0000000000000000000000000000000000000000..e306ad0b08bd67f7c672c6c83358860e549cd7a8 --- /dev/null +++ "b/LifeSciences/namd-2.13/doc/Devkit\346\212\245\345\221\212/namd\346\272\220\347\240\201\350\277\201\347\247\273\346\212\245\345\221\212.html" @@ -0,0 +1,2863 @@ + + + + + + + + Document + + + + + +
+

+ 2022/07/26 02:29:57 +

+
+ +

配置信息

+ +
+
+ 源码文件存放路径 + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source + +
+
+ 目标操作系统 + + openEuler 20.03 SP3 + +
+
+ 目标系统内核版本 + + 4.19.90 + +
+
+ 编译器版本 + + BiSheng Compiler 2.1.0, GFORTRAN7 + +
+
+ 构建工具 + + make + +
+
+ 编译命令 + + make + +
+
+ 迁移结果 + + + + 源码迁移分析成功 + +
+
+ +
+
+
+

可兼容替换

+

0

+
+
+

待验证替换

+

2

+
+
+

依赖文件总数

+

2

+
+
+
+
+

源文件数

+

40

+
+
+

代码行数

+

1464

+
+
+

源码迁移人力

+

3人月

+
+
+

+ 预估标准：1人月迁移工作量 = 500行 C/C++/Fortran/Go/构建文件等源码，或250行汇编代码 +

+
+
+
+ +
+
+ 与架构相关的依赖文件 +
+ +
+ +
+
+ + + + + + + + + + + +
序号依赖文件名文件类型 + 待下载软件包名称 + 分析结果处理建议
+
+
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
+ 1 + + libanguage.so + + 动态库 + + -- + + 待验证替换 + + 请先在鲲鹏平台上验证。若不兼容，请联系供应方获取鲲鹏兼容版本，或获取源码并编译成鲲鹏兼容版本 +
+ 2 + + libd++-option.so + + 动态库 + + -- + + 待验证替换 + + 请先在鲲鹏平台上验证。若不兼容，请联系供应方获取鲲鹏兼容版本，或获取源码并编译成鲲鹏兼容版本 +
+
+
+ + +
+
+ 需要迁移的源码文件 +
+ +
+ 文件总数：40 +
+
+ +
+
+ + + + + + + + + + + +
序号文件名路径文件类型需修改的代码行
+
+
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
+ 1 + + colvarbias_meta.cpp + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/colvars/src/colvarbias_meta.cpp + + C/C++ Source File + + 11 +
+ 2 + + vmdplugin.h + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/plugins/include/vmdplugin.h + + C/C++ Source File + + 29 +
+ 3 + + BackEnd.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/BackEnd.C + + C/C++ Source File + + 16 +
+ 4 + + ComputeCUDAMgr.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeCUDAMgr.C + + C/C++ Source File + + 3 +
+ 5 + + ComputeMgr.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeMgr.C + + C/C++ Source File + + 3 +
+ 6 + + ComputeNonbondedBase.h + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedBase.h + + C/C++ Source File + + 411 +
+ 7 + + ComputeNonbondedCUDA.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedCUDA.C + + C/C++ Source File + + 3 +
+ 8 + + ComputeNonbondedMIC.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMIC.C + + C/C++ Source File + + 3 +
+ 9 + + ComputeNonbondedMICKernel.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernel.C + + C/C++ Source File + + 4 +
+ 10 + + ComputeNonbondedMICKernel.h + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernel.h + + C/C++ Source File + + 2 +
+ 11 + + ComputeNonbondedMICKernelBase.h + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase.h + + C/C++ Source File + + 11 +
+ 12 + + ComputeNonbondedMICKernelBase2.h + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2.h + + C/C++ Source File + + 1 +
+ 13 + + ComputeNonbondedMICKernelBase2_handcode_single.h + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_handcode_single.h + + C/C++ Source File + + 3 +
+ 14 + + ComputeNonbondedMICKernelBase2_scalar.h + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + C/C++ Source File + + 14 +
+ 15 + + ComputeNonbondedUtil.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedUtil.C + + C/C++ Source File + + 5 +
+ 16 + + ComputePme.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputePme.C + + C/C++ Source File + + 3 +
+ 17 + + ComputePmeCUDAMgr.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputePmeCUDAMgr.C + + C/C++ Source File + + 3 +
+ 18 + + ComputeQM.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeQM.C + + C/C++ Source File + + 5 +
+ 19 + + CudaComputeNonbonded.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/CudaComputeNonbonded.C + + C/C++ Source File + + 3 +
+ 20 + + CudaPmeSolver.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/CudaPmeSolver.C + + C/C++ Source File + + 3 +
+ 21 + + DeviceCUDA.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/DeviceCUDA.C + + C/C++ Source File + + 3 +
+ 22 + + Molecule.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Molecule.C + + C/C++ Source File + + 5 +
+ 23 + + MsmMap.h + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/MsmMap.h + + C/C++ Source File + + 78 +
+ 24 + + Output.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Output.C + + C/C++ Source File + + 36 +
+ 25 + + ParallelIOMgr.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ParallelIOMgr.C + + C/C++ Source File + + 25 +
+ 26 + + Settle.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Settle.C + + C/C++ Source File + + 176 +
+ 27 + + SimParameters.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/SimParameters.C + + C/C++ Source File + + 40 +
+ 28 + + WorkDistrib.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/WorkDistrib.C + + C/C++ Source File + + 3 +
+ 29 + + common.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/common.C + + C/C++ Source File + + 34 +
+ 30 + + dcdlib.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.C + + C/C++ Source File + + 56 +
+ 31 + + dcdlib.h + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.h + + C/C++ Source File + + 8 +
+ 32 + + erf.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/erf.C + + C/C++ Source File + + 348 +
+ 33 + + main.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/main.C + + C/C++ Source File + + 5 +
+ 34 + + mainfunc.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/mainfunc.C + + C/C++ Source File + + 29 +
+ 35 + + memusage.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/memusage.C + + C/C++ Source File + + 8 +
+ 36 + + msm_defn.h + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/msm_defn.h + + C/C++ Source File + + 6 +
+ 37 + + sortreplicas.c + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/sortreplicas.c + + C/C++ Source File + + 10 +
+ 38 + + strlib.h + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/strlib.h + + C/C++ Source File + + 6 +
+ 39 + + vmdsock.C + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/vmdsock.C + + C/C++ Source File + + 46 +
+ 40 + + Makefile + + /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/Makefile + + makefile + + 6 +
+
+
+ + +
+
+ 需要迁移的代码行数 +
+ +
+ 需修改的代码行：1464行; makefile: 6 行; C/C++: 1458 行; +
+
+ +
+
+ + + + + + + + + +
文件名行号（起始行，结束行）关键字建议
+
+
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/Makefile + + (438,438) + + -march + + Please add or replace with the '-march=armv8.2-a' option on Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/Makefile + + (438,438) + + -fsigned-char + + It's recommended that you use the compiler command option '-fsigned-char' changes the default behaviour of plain char to be a signed char. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/Makefile + + (438,438) + + -ffp-contract + + It is recommended that you add or replace with the compiler command option '-ffp-contract=off' to obtain higher precision in floating point calculations. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/Makefile + + (445,445) + + -march + + Please add or replace with the '-march=armv8.2-a' option on Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/Makefile + + (445,445) + + -fsigned-char + + It's recommended that you use the compiler command option '-fsigned-char' changes the default behaviour of plain char to be a signed char. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/Makefile + + (445,445) + + -ffp-contract + + It is recommended that you add or replace with the compiler command option '-ffp-contract=off' to obtain higher precision in floating point calculations. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/colvars/src/colvarbias_meta.cpp + + (18,28) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/plugins/include/vmdplugin.h + + (62,90) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/BackEnd.C + + (14,16) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/BackEnd.C + + (74,78) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/BackEnd.C + + (82,84) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/BackEnd.C + + (96,100) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeCUDAMgr.C + + (8,10) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeMgr.C + + (104,106) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedBase.h + + (15,24) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedBase.h + + (974,1183) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedBase.h + + (1364,1554) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedCUDA.C + + (30,32) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMIC.C + + (28,30) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernel.C + + (37,39) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernel.C + + (2632,2632) + + _mm_malloc + + Visit 'https://gitee.com/openeuler/AvxToNeon' and obtain the 'avx2neon.h' source code according to the README.md file. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernel.h + + (237,237) + + _mm_malloc + + Visit 'https://gitee.com/openeuler/AvxToNeon' and obtain the 'avx2neon.h' source code according to the README.md file. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernel.h + + (249,249) + + immintrin.h + + Use the avx2neon.h header file instead. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase.h + + (11,20) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase.h + + (449,449) + + _mm_malloc + + Visit 'https://gitee.com/openeuler/AvxToNeon' and obtain the 'avx2neon.h' source code according to the README.md file. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2.h + + (34,34) + + _mm_free + + Visit 'https://gitee.com/openeuler/AvxToNeon' and obtain the 'avx2neon.h' source code according to the README.md file. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_handcode_single.h + + (5,5) + + _mm512_int2mask + + Visit 'https://gitee.com/openeuler/AvxToNeon' and obtain the 'avx2neon.h' source code according to the README.md file. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_handcode_single.h + + (841,841) + + _mm512_cvtfxpnt_round_adjustepi32_ps + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_handcode_single.h + + (845,845) + + _mm512_cvtfxpnt_round_adjustepi32_ps + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (91,91) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (92,92) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (93,93) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (94,94) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (95,95) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (96,96) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (97,97) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (98,98) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (99,99) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (100,100) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (101,101) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (102,102) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (103,103) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedMICKernelBase2_scalar.h + + (104,104) + + _mm_prefetch + + Please check it from the source code. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeNonbondedUtil.C + + (11,15) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputePme.C + + (70,72) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputePmeCUDAMgr.C + + (21,23) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ComputeQM.C + + (45,49) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/CudaComputeNonbonded.C + + (23,25) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/CudaPmeSolver.C + + (11,13) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/DeviceCUDA.C + + (13,15) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Molecule.C + + (4898,4902) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/MsmMap.h + + (11,26) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/MsmMap.h + + (120,181) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Output.C + + (37,40) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Output.C + + (42,48) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Output.C + + (63,72) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Output.C + + (87,91) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Output.C + + (109,113) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Output.C + + (1757,1761) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ParallelIOMgr.C + + (280,284) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ParallelIOMgr.C + + (332,336) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ParallelIOMgr.C + + (384,388) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ParallelIOMgr.C + + (433,437) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/ParallelIOMgr.C + + (449,453) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Settle.C + + (13,28) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Settle.C + + (58,138) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/Settle.C + + (140,218) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/SimParameters.C + + (50,62) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/SimParameters.C + + (65,68) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/SimParameters.C + + (72,76) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/SimParameters.C + + (87,89) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/SimParameters.C + + (1009,1013) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/SimParameters.C + + (1016,1020) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/SimParameters.C + + (1022,1026) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/WorkDistrib.C + + (54,56) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/common.C + + (25,29) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/common.C + + (157,165) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/common.C + + (189,198) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/common.C + + (212,216) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/common.C + + (231,235) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.C + + (20,22) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.C + + (28,32) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.C + + (41,47) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.C + + (160,164) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.C + + (668,678) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.C + + (697,703) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.C + + (977,984) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.C + + (1036,1040) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.C + + (1066,1070) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.h + + (35,37) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/dcdlib.h + + (39,43) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/erf.C + + (7,354) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/main.C + + (8,12) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/mainfunc.C + + (16,28) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/mainfunc.C + + (64,72) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/mainfunc.C + + (110,116) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/memusage.C + + (35,37) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/memusage.C + + (175,179) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/msm_defn.h + + (13,18) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/sortreplicas.c + + (204,208) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/sortreplicas.c + + (228,232) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/strlib.h + + (22,27) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/vmdsock.C + + (32,42) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/vmdsock.C + + (53,72) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/vmdsock.C + + (147,151) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/vmdsock.C + + (156,160) + + #if + + Add code that adapts to the Kunpeng platform. +
+ /opt/portadv/portadmin/sourcecode/NAMD_2.13_Source/src/vmdsock.C + + (169,173) + + #if + + Add code that adapts to the Kunpeng platform. +
+
+
+ + +
+
+ + + + + + \ No newline at end of file diff --git "a/LifeSciences/namd-2.13/doc/Devkit\346\212\245\345\221\212/namd\350\277\201\347\247\273\350\257\204\344\274\260\346\212\245\345\221\212.html" "b/LifeSciences/namd-2.13/doc/Devkit\346\212\245\345\221\212/namd\350\277\201\347\247\273\350\257\204\344\274\260\346\212\245\345\221\212.html" new file mode 100644 index 0000000000000000000000000000000000000000..4c69cd1f4d9d43fa70ef287a84cebfdc539c6de8 --- /dev/null +++ "b/LifeSciences/namd-2.13/doc/Devkit\346\212\245\345\221\212/namd\350\277\201\347\247\273\350\257\204\344\274\260\346\212\245\345\221\212.html" @@ -0,0 +1,668 @@ + + + + + + + + Document + + + +
+

+ 2022/07/26 10:19:52

+
+ +

+ 配置信息

+
+
+ 软件安装包存放路径或软件包名称 + /opt/portadv/portadmin/package/NAMD_2.13_Linux-x86_64.tar.gz +
+ +
+ 目标操作系统 + openEuler 20.03 SP3 +
+
+ 目标系统内核版本 +

+ 4.19.90 +

+
+ +
+ 评估结果 +

+ + 软件迁移评估成功 +

+
+ +
+
+ +
+

可兼容替换

+

0

+
+ +
+

待验证替换

+

8

+
+ +
+

依赖文件总数

+

8

+
+ +
+ +
+
+ +
+
+ 与架构相关的依赖文件 +
+
+ +
+
+ + + + + + + + + + + + + + +
序号依赖文件名文件类型软件包存放路径待下载软件包名称分析结果处理建议
+
+
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
+ 1 + + charmd + + 可执行文件 + + /package/NAMD_2.13_Linux-x86_64.tar.gz/NAMD_2.13_Linux-x86_64/charmd + + -- + + 待验证替换 + + 请先在鲲鹏平台上验证。若不兼容，请联系供应方获取鲲鹏兼容版本，或获取源码并编译成鲲鹏兼容版本 +
+ 2 + + charmd_faceless + + 可执行文件 + + /package/NAMD_2.13_Linux-x86_64.tar.gz/NAMD_2.13_Linux-x86_64/charmd_faceless +
+ 3 + + charmrun + + 可执行文件 + + /package/NAMD_2.13_Linux-x86_64.tar.gz/NAMD_2.13_Linux-x86_64/charmrun +
+ 4 + + flipbinpdb + + 可执行文件 + + /package/NAMD_2.13_Linux-x86_64.tar.gz/NAMD_2.13_Linux-x86_64/flipbinpdb +
+ 5 + + flipdcd + + 可执行文件 + + /package/NAMD_2.13_Linux-x86_64.tar.gz/NAMD_2.13_Linux-x86_64/flipdcd +
+ 6 + + namd2 + + 可执行文件 + + /package/NAMD_2.13_Linux-x86_64.tar.gz/NAMD_2.13_Linux-x86_64/namd2 +
+ 7 + + psfgen + + 可执行文件 + + /package/NAMD_2.13_Linux-x86_64.tar.gz/NAMD_2.13_Linux-x86_64/psfgen +
+ 8 + + sortreplicas + + 可执行文件 + + /package/NAMD_2.13_Linux-x86_64.tar.gz/NAMD_2.13_Linux-x86_64/sortreplicas +
+
+
+ + +
+
+ + + + \ No newline at end of file diff --git "a/LifeSciences/namd-2.13/doc/NAMD 2.13\345\272\224\347\224\250\346\265\213\350\257\225\346\212\245\345\221\212.docx" "b/LifeSciences/namd-2.13/doc/NAMD 2.13\345\272\224\347\224\250\346\265\213\350\257\225\346\212\245\345\221\212.docx" index c6d66af5c4c7920d318745ee1544fdbb9da7153a..52c8305b756da709401b243152f9df1902d337bf 100644 Binary files "a/LifeSciences/namd-2.13/doc/NAMD 2.13\345\272\224\347\224\250\346\265\213\350\257\225\346\212\245\345\221\212.docx" and "b/LifeSciences/namd-2.13/doc/NAMD 2.13\345\272\224\347\224\250\346\265\213\350\257\225\346\212\245\345\221\212.docx" differ