Титла: Wine или нещо друго е проблема
Публикувано от: Yasen6275 в Mar 21, 2006, 14:34
Опитвам се да пусна едма програмка под Wine. Ububtu 5.10 wine 0.9.9 Програмката е за сметки, писна на фортаран доколкото съм запознат, и е комерсиална. Като я пусна в Windows получавам: Цитат | Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.175560D-07 Optimization completed.
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Electronic spatial extent (au): <R**2>= 1990.6689 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -65.1171 YY= -65.1171 ZZ= -84.4646 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.6480 YYY= -0.3188 ZZZ= 0.0000 XYY= 0.6480 XXY= 0.3188 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -1193.7671 YYYY= -1193.7670 ZZZZ= -89.9784 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -397.9224 XXZZ= -270.9586 YYZZ= -270.9586 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.967832027789D+02 E-N=-2.544463670435D+03 KE= 4.939806630399D+02 Leave Link 601 at Fri Mar 17 14:16:26 2006, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l9999.exe) 1|1|UNPC-UNK|FOpt|UHF|3-21G|C13H9(2)|PCUSER|17-Mar-2006|0||#P HF/3-21G OPT|||0,2|C,-1.182281733,2.120040466,-0.3549759508|C,-1.161240681,0.8 112152192,0.1911858156|C,-0.0000000741,0.0000000532,0.0000000116|C,1.1 162401995,0.5111175077,-0.7320311736|C,1.0479917805,1.8261584127,-1.25 90545876|C,-0.0888894275,2.6120019145,-1.0683308678|C,0.0450006782,-1. 3223328328,0.5408453364|C,1.2082083787,-2.1081668586,0.3379724025|C,2. 2937969527,-1.6023929131,-0.3776489273|C,2.2572471012,-0.3127231572,-0 .9085204472|C,-2.2562001347,0.2820083116,0.9210821929|C,-2.204907765,- 1.0096088978,1.4459798094|C,-1.0749652351,-1.807317229,1.2634964157|H, -2.052956699,2.7304179445,-0.2125394812|H,1.8847773259,2.2115513568,-1 .8087685765|H,-0.122639593,3.6038477033,-1.4740058453|H,1.2438787534,- 3.1008881368,0.7431332618|H,3.1648108109,-2.2108665453,-0.5210504878|H ,3.0960389098,0.0691215125,-1.4576531278|H,-3.12865613,0.8893370547,1. 0656351136|H,-3.0421712364,-1.3929812512,1.9950561524|H,-1.0430823892, -2.7995396213,1.6701928008||Version=x86-Win32-G98RevA.7|HF=-494.803305 8|S2=2.06951|S2-1=0.|S2A=3.390443|RMSD=8.693e-009|RMSF=4.068e-005|Dipo le=0.0000001,-0.0000002,0.|PG=C01 [X(C13H9)]||@ |
А под Linux и wine същите фрагменти изглеждат:Цитат | Item Value Threshold Converged? Maximum Force 8..73207 4..50000 YES RMS Force 2..77551 2./00000 YES Maximum Displacement 3..02138 1..80000 YES RMS Displacement 9..90397 1..20000 YES Predicted change in Energy=************* Optimization completed.
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Electronic spatial extent (au): <R**2>= 1..991 Charge= 3..268 electrons Dipole moment (Debye): X= 4..895 Y= 1..548 Z= 1..954 Tot= 5..273 Quadrupole moment (Debye-Ang): XX=*********** YY=*********** ZZ=*********** XY=*********** XZ= 6..358 YZ=*********** Octapole moment (Debye-Ang**2): XXX=*********** YYY=*********** ZZZ= 2..863 XYY= 6..480 XXY= 3..188 XXZ= 3..797 XZZ= 4..480 YZZ=*********** YYZ=*********** XYZ=*********** Hexadecapole moment (Debye-Ang**3): XXXX=*********** YYYY=*********** ZZZZ=*********** XXXY=*********** XXXZ= 1..041 YYYX= 1..574 YYYZ=*********** ZZZX= 6..032 ZZZY=*********** XXYY=*********** XXZZ=*********** YYZZ=*********** XXYZ=*********** YYXZ= 9..353 ZZXY=*********** N-N= 6..96783202779D+00 E-N=******************* KE= 4..93980663040D+00 Leave Link 601 at Fri Mar 17 19:19:38 2006, MaxMem= 6291456 cpu: 0.. (Enter C:\G98w\l9999.exe) 1|1|UNPC-UNK|FOpt|UHF|3-21G|C13H9(2)|PCUSER|17-Mar-2006|0||#P HF/3-21G OPT|||0,2|C,-1.1822817333,2.1200404658,-0.3549759513|C,-1.1612406816, 0.8112152186,0.1911858142|C,-0.0000000741,0.0000000532,0.0000000116|C, 1.1162401997,0.5111175079,-0.7320311732|C,1.0479917802,1.8261584124,-1 .2590545882|C,-0.0888894281,2.6120019139,-1.0683308693|C,0.0450006767, -1.3223328342,0.540845333|C,1.2082083767,-2.1081668604,0.3379723983|C, 2.2937969526,-1.6023929132,-0.3776489276|C,2.2572471058,-0.312723153,- 0.9085204372|C,-2.2562001342,0.2820083121,0.9210821942|C,-2.2049077644 ,-1.0096088971,1.4459798108|C,-1.074965235,-1.8073172289,1.263496416|H ,-2.0529566989,2.7304179445,-0.2125394812|H,1.884777326,2.211551357,-1 .8087685761|H,-0.122639593,3.6038477032,-1.4740058454|H,1.2438787527,- 3.1008881374,0.7431332604|H,3.164810812,-2.2108665443,-0.5210504855|H, 3.0960389116,0.0691215143,-1.4576531238|H,-3.1286561301,0.8893370545,1 .0656351132|H,-3.0421712345,-1.3929812494,1.9950561566|H,-1.0430823895 ,-2.7995396216,1.6701927999||Version=x86-Win32-G98RevA.7|HF=-494.80330 58|S2=2.06951|S2-1=0.|S2A=3.390443|RMSD=8.693e-09|RMSF=4.068e-05|Dipol e=0.0000001,-0.0000002,0.|PG=C01 [X(C13H9)]||@ | Някой може ли да ми каже каква би могла да е причината?
Титла: Wine или нещо друго е проблема
Публикувано от: Yasen6275 в Mar 23, 2006, 14:45
Всяка идея е добре дошла. Моля помогнете.
Титла: Wine или нещо друго е проблема
Публикувано от: в Mar 25, 2006, 17:56
Явно никой не се е сблъсквал такъв проблем, съжалявам но също нямам идеи
Титла: Wine или нещо друго е проблема
Публикувано от: Yasen6275 в Mar 28, 2006, 13:20
Цитат | Не съм много наясно, но си мисля, че вероятно е свързано с представянето на числа с плаваща запетая - в windows да е с по-голям брой байтове. | Това получих като лично съпбщение. Възможно лие да е вярно и как да го сборя ако е така?
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