| 查看: 4512 | 回复: 16 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[求助]
vasp分子动力学报错 已有3人参与
|
||
|
最近开始学习做vasp分子动力学，用实验得到的坐标数据和别人提供的INCAR例子稍作修改后进行计算。 报错如下： ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | VASP found 297 degrees of freedom | | the temperature will equal 2*E(kin)/ (degrees of freedom) | | this differs from previous releases, where T was 2*E(kin)/(3 NIONS). | | The new definition is more consistent | | | ----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 4 ) reading WAVECAR prediction of wavefunctions initialized - no I/O entering main loop N E dE d eps ncg rms rms(c) RMM: 1 0.764392063216E+04 0.76439E+04 -0.67877E+05 744 0.153E+03 RMM: 2 0.162604293910E+04 -0.60179E+04 -0.16132E+05 744 0.684E+02 RMM: 3 0.355026647917E+04 0.19242E+04 -0.99770E+03 744 0.477E+02 RMM: 4 -0.355257110459E+03 -0.39055E+04 -0.34173E+04 2074 0.368E+02 RMM: 5 -0.556354687631E+03 -0.20110E+03 -0.20557E+03 2181 0.685E+01 0.104E+02 RMM: 6 -0.807969295148E+03 -0.25161E+03 -0.40985E+03 1730 0.976E+01 0.105E+02 RMM: 7 -0.518920100251E+03 0.28905E+03 -0.64031E+02 1489 0.525E+01 0.353E+01 RMM: 8 -0.499452185825E+03 0.19468E+02 -0.83667E+01 1584 0.143E+01 0.153E+01 RMM: 9 -0.503489505756E+03 -0.40373E+01 -0.90584E+01 1512 0.131E+01 0.286E+01 RMM: 10 -0.496681907434E+03 0.68076E+01 -0.12014E+01 1574 0.532E+00 0.127E+01 RMM: 11 -0.494480696413E+03 0.22012E+01 -0.59178E+00 1503 0.397E+00 0.362E+00 RMM: 12 -0.494307140858E+03 0.17356E+00 -0.97898E-01 1544 0.131E+00 0.170E+00 RMM: 13 -0.494289008337E+03 0.18133E-01 -0.26473E-01 1628 0.610E-01 0.150E+00 RMM: 14 -0.494254078873E+03 0.34929E-01 -0.10911E-01 1551 0.494E-01 0.679E-01 RMM: 15 -0.494248439290E+03 0.56396E-02 -0.26568E-02 1536 0.246E-01 0.438E-01 RMM: 16 -0.494246774664E+03 0.16646E-02 -0.89946E-03 1457 0.138E-01 0.310E-01 RMM: 17 -0.494245830769E+03 0.94389E-03 -0.40946E-03 1375 0.905E-02 0.165E-01 RMM: 18 -0.494245656830E+03 0.17394E-03 -0.10657E-03 1378 0.426E-02 0.116E-01 RMM: 19 -0.494245540146E+03 0.11668E-03 -0.65529E-04 1240 0.436E-02 0.581E-02 RMM: 20 -0.494245488923E+03 0.51223E-04 -0.12036E-04 865 0.199E-02 1 T= NaN E= NaN F= -.49424549E+03 E0= -.49424406E+03 EK= NaN SP= 0.00E+00 SK= NaN bond charge predicted REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 Job /jobmgr/lsf8.0/8.0/linux2.6-glibc2.3-x86_64/bin/intelmpi_wrapper -np 12 /apps/soft/vasp/vasp.5.2/vasp.5.2/vasp TID HOST_NAME COMMAND_LINE STATUS TERMINATION_TIME ===== ========== ================ ======================= ===================00000 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00001 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00002 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00003 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00004 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00005 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00006 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00007 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00008 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00009 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00010 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00011 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 |
回复此楼» 猜你喜欢
调剂
已经有12人回复
-
求调剂 材料与工程 324分 专硕
已经有13人回复
-
化学工程与技术324调剂
已经有18人回复
-
材料085601调剂
已经有9人回复
-
一志愿西北工业大学289 085602
已经有13人回复
-
291 求调剂
已经有13人回复
-
生物与医药273求调剂
已经有19人回复
-
生物与医药调剂
已经有5人回复
-
08600生物与医药-327
已经有10人回复
-
085601初试330分找调剂
已经有10人回复
» 本主题相关商家推荐: (我也要在这里推广)
» 本主题相关价值贴推荐，对您同样有帮助:
- 分子动力学能量守恒的相关问题
已经有18人回复
- 关于MS动力学精度设置问题
已经有4人回复
- vasp编译错误求助
已经有6人回复
- 求INCAR里各个参数的中文意义
已经有3人回复
- NPT系综动力学
已经有19人回复
- vasp并行编译通过，运行却出现错误提示
已经有5人回复
- 有没有人用Amber做过膜蛋白动力学模拟
已经有14人回复
- VASP报错：VERY BAD NEWS!
已经有5人回复
- VASP分子动力学优化的INCAR如下，怎么CONTCAR和POSCAR没有什么变化啊？
已经有13人回复
- 【求助】VASP做分子动力学模拟NVT系综下为啥内能竟然是升高的？
已经有8人回复
- 【任务征集】VASP跑分子动力学数据处理方法
已经有20人回复
- 【求助】vasp报错，WARNING in EDDRMM
已经有13人回复
- 【求助】编译过程没有报错，运行vasp提示找不到libmkl_intel_lp64.so
已经有6人回复
- 【活动】vasp计算分子动力学讨论合集及专贴（筹划中）
已经有33人回复
- 【求助】关于vasp进行分子动力学模拟的求助
已经有12人回复
- 【求助】请教vasp计算恒温第一原理分子动力学
已经有9人回复
- 【求助】vasp用neb计算过渡态报错，错误提示是什么意思？
已经有9人回复
- 【求助】L9999报错
已经有7人回复
- 【求助】vasp分子动力学模拟求助
已经有15人回复
- 【求助】vasp编译时，报错：cannot find -lmkl_em64t
已经有11人回复
- 【原创】vasp的分子动力学模拟
已经有44人回复
9楼2014-01-03 15:59:37
|
这是INCAR Zr53 MD # start parameters NWRITE = 2 ISTART = 0 ICHARG = 2 ENCUT = 380 #Electroic Relaxation PREC = Medium NELM = 150 NELMDL = 5 EDIFF = 1.0e-4 LREAL = auto #Ionic relaxation NSW = 900 IBRION = 0 ISIF = 0 ISYM = 0 ISMAR = 1 SIGMA = 0.1 IALGO = 48 LDIAG = T VOSKOWN = 1 NGX = 78 NGY = 74 NGZ = 78 # MD flags SMASS = 2 POTIM = 2 TEBEG = 400 TEEND = 400 #Write flags LWAVE = F LCHARG = F LVTOT = F LELF = F LORBIT = F 这是POSCAR部分数据 Cu64Zr36 1.00000000000000 12.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.8000000000000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.5000000000000000 Cu Zr 64 36 Direct 0.0445316012624346 0.8767680807860145 0.6543323012345823 0.0612530510210334 0.5975315534439858 0.2762958886825047 0.0621291046130281 0.8904940274270459 0.4368290639755159 0.0637359446944004 0.1744694999170520 0.8685319037139934 0.0812315172936593 0.2980550432761078 0.5168033781711330 0.1084071158034305 0.6662314568253791 0.5056049433440037 0.1344183616036290 0.3962247685368325 0.3367521396043429 0.1471929769311657 0.7068228518304380 0.9628619945375689 0.1617505579197100 0.2573339277376760 0.1724685513823090 0.1669119948037405 0.6910890948599757 0.1340729096298503 0.1932835613752673 0.4156836164572724 0.6676752363990417 0.2244594204021482 0.8978810500978298 0.1344598214099051 0.2250764654001998 0.2997802501499507 0.9128368076884499 0.2389981702790394 0.0355756381307657 0.5641253099168893 0.2508580642317213 0.8239284177063908 0.7989103058139762 |
2楼2013-11-26 17:29:31
3楼2013-11-26 17:31:52
4楼2013-11-26 17:53:09
