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[求助]linux本机运行DPD模块找不到beads
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从Windows 图形界面保存的文件.Dpd_par文件如下： quantities beads 2 molecules 1 bead name A bead name B interaction repulsion A A 25.0000 dissipation A A 4.5000 wallrepulsion A 50.0000 interaction repulsion B A 40.0000 dissipation B A 4.5000 interaction repulsion A B 40.0000 dissipation A B 4.5000 interaction repulsion B B 25.0000 dissipation B B 4.5000 wallrepulsion B 50.0000 molecule name Diblock architecture A 4 B 4 system name DPD comment Dpd calculation from MatStudio *date: 18-03-2009 16:50:32 temperature 1.0000 grid 10 10 10 1.0000 composition Diblock 1.0000 spring_constant 4.0000 density 3.0000 shear off 0.2000 walls off rngseed 2120660 simulation_control time_steps 20000 time_interval 0.0500 restart_frame 10000 density_frame 1000 sample_spacing 1 xyz_frame_multiple 20 running_averages_reset off 在windows环境下直接运行输出文件.Dpd_out如下： --------------------------------------------------------------- Checked out license feature: MS_mesocite --------------------------------------------------------------- SIMULATION STATUS : Starting new run Initialisation Reports ---------------------- comment: Generating content of simulation box from Diblock.Dpd_par file comment: Suggesting that 3000 beads are 'Diblock' beads comment: Suggesting that simulation contains 375 copies of the Diblock molecule comment: Calculated that the total number of beads should be 3000. comment: Inserting 3000 beads comment: Box density is calculated as 3.000000 *-----------------------------------------------------------------* Simulation Parameters --------------------- parameter: sizeX, sizeY, sizeZ = 10.00 10.00 10.00 parameter: Total no. of beads = 3000 parameter: No. of molecule types = 1 parameter: Density = 3.00 parameter: Temperature (kT) = 1.0000 parameter: Dpd timestep = 0.050 parameter: Rcut for Fd and Fr forces = 1.000 parameter: Universal spring constant = 4.000000 parameter: Shearing (along x) : off parameter: Walls : off 但将上面.Dpd_par文件放在linux下，并用dos2unix转换文件， 然后运行RunDPD.sh Diblock.Dpd_par 结果输出文件如下： Checked out license feature: MS_mesocite --------------------------------------------------------------- SIMULATION STATUS : Starting new run Initialisation Reports ---------------------- comment: Generating content of simulation box from Diblock.Dpd_par file comment: Calculated that the total number of beads should be 0. comment: Inserting 0 beads comment: Box density is calculated as 0.000000 *-----------------------------------------------------------------* Simulation Parameters --------------------- parameter: sizeX, sizeY, sizeZ = 10.00 10.00 10.00 parameter: Total no. of beads = 0 parameter: No. of molecule types = 0 parameter: Density = 0.00 parameter: Temperature (kT) = 1.0000 parameter: Dpd timestep = 0.050 parameter: Rcut for Fd and Fr forces = 1.000 parameter: Universal spring constant = 4.000000 parameter: Shearing (along x) : off parameter: Walls : off 为什么没有Beads呢？其他的参数都是好的，就是molecular,beads,density没有，这个到底是什么原因呢？ 我多次查看了.Dpd_par文件，也担心是windows下文件格式不一样，又在linux下手动写的文件还是一样。 |
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