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【求助】计算时出现的问题
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用ABINIT 计算时出现一下问题，请虫友们帮忙找一下原因，该如何解决。初次接触ABINIT，望大家不吝赐教！谢谢！ -P-0000 kpgsph : BUG - -P-0000 The variables ikg, mkmem, and mpw must satisfy ikg<=(mkmem-1)*mpw, -P-0000 while the arguments of the routine are -P-0000 ikg = 291671, mkmem = 18, mpw = 16959 -P-0000 Probable cause: Known error in invars1 for parallel spin-polarized case. -P-0000 Temporary solution: Change the number of parallel processes. -P-0000 -P-0000 leave_new : decision taken to exit ... -P-0000 leave_new : synchronization done... -P-0000 leave_new : exiting... |
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casjxm
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2楼2009-08-29 14:52:13
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3楼2009-08-29 15:52:10
dxp5380
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我感觉不是cpu数量的原因。我连续优化过， ndtset 3 getcell -1 getxred -1 ngkpt1 8 8 8 ngkpt2 10 10 10 ngkpt3 12 12 12 一切正常。但在下面的计算中出现了问题： ndtset 4 getcell -1 getxred -1 strtarget1 strtarget2 strtarget3 strtarget4 (后面具体的数就不列了） 只算了一步，就出现了上面的问题。请问：在这种情况下的优化参数如何设？如optcell，ionmov，iscf等。另外还需要那些参数？谢谢！ |
4楼2009-08-29 16:19:23
dxp5380
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5楼2009-09-16 20:00:46
zxzj05
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6楼2009-09-16 21:34:19
dxp5380
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7楼2009-09-23 11:13:04
wenyun0876
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8楼2009-10-13 10:51:44
netx_ray
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zxzj05(金币+2,VIP+0):3Q! 鼓励讨论！ 10-13 13:53
dxp5380(金币+3,VIP+0):不太明白！谢谢你！ 10-13 14:33
zxzj05(金币+2,VIP+0):3Q! 鼓励讨论！ 10-13 13:53
dxp5380(金币+3,VIP+0):不太明白！谢谢你！ 10-13 14:33
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ABINIT的maillist有人提到过这个问题，是getcell 和getxred 引起的 Dear Colleagues, I have identified a bug in kpgsph.F90 (or else, a bug in how it's called) which arises when getcell 1 is used to initiate a calculation given the optimized cell from a previous run. The problem arises in the calculation of the number of planewaves npw. At about line 390 is the line npw=ig, where ig was calculated in the above loops. The variable npw is then used later in several places involving the array kg_small, which was dimensioned (3,mpw*np_band). The problem is that in the getcell 1 case, it occurs occasionally to have ig and hence npw exceed mpw, in which case the program crashes due to array out of bounds. In the nested loops where ig is computed, there are multiple places where the array limits are checked for (see line 273 for example: if (ig <= mpw*np_band) then...). However, the value of ig itself is not controlled in this way, so later when npw=ig is set, it can be that npw is too big for the array. I have implemented the following work-around (wouldn't call it a bug fix because it seems too dirty): npw=ig is replaced by if (mpw*np_band > 0 .and. ig > mpw*np_band) then npw=mpw else npw=ig endif this works but I'm not sure it's quite the proper thing to do. To be honest I don't really understand the calculation of ig leading up to this point so there might be unintended consequences of this assignment. Please note that this is not a failure to use dilatmx in the second calculation, the code requires you in the getcell = 1 case to use a big enough dilatmx to account for the changes to acell that occured in the optimization. So in other words I use dilatmx in both the optimization and subsequent calculations using getcell 1. I would appreciate comments and clarifications. |
9楼2009-10-13 11:02:44