Hello all. I am having the following problem with Nmanal. This is
how I put it to run.
nmanal -O -i nmanal.in -o nmanal.out -p eth-2.top -v nmode.vec
where nmode.vec is created by nmode. eth-2.top was created from the prmtop
file that xleap created using new2oldparm < eth.top > eth-2.top. This is
nmanal.in
Normal modes for CH2=CH2
&data
ntrun = 1 ,
nvect = 18 ,
ipro = 1 ,
ivform = 0 ,
ibeg = 1 ,
iend = 18 ,
ifluc = 1 ,
&end
This is the complain from nmanal
nmanal -O -i nmanal.in -o nmanal.out -p eth-2.top -v nmode.vec
fmt: read unexpected character
apparent state: unit 20 named eth-2.top
last format: (5E16.8)
lately reading sequential formatted external IO
Aborted
This is the nmode.vec file
more nmode.vec
NORMAL COORDINATE FILE
18
3.30799 2.33203 1.90901 3.83759 1.39110 1.86518
3.87029
3.25365 1.95565 1.98698 2.35538 1.90562 1.45737
3.29631
1.94945 1.42467 1.43376 1.85899
****
1 0.00000
-0.07430 -0.12586 -0.11952 -0.07430 -0.12586 -0.11952
-0.07430
-0.12586 -0.11952 -0.07430 -0.12586 -0.11952 -0.07430
-0.12586
-0.11952 -0.07430 -0.12586 -0.11952
****
2 0.00000
0.07002 -0.14070 0.10463 0.07002 -0.14070 0.10463
0.07002
-0.14070 0.10463 0.07002 -0.14070 0.10464 0.07002
-0.14070
0.10464 0.07002 -0.14070 0.10464
****
3 0.00002
0.15882 0.00315 -0.10205 0.15882 0.00315 -0.10205
0.15882
0.00315 -0.10205 0.15882 0.00315 -0.10205 0.15882
0.00315
-0.10205 0.15882 0.00315 -0.10205
****
4 0.00932
-0.00056 -0.00792 0.16317 -0.00101 -0.01434 0.29562
-0.00103
-0.01457 0.30045 0.00056 0.00791 -0.16316 0.00101
0.01434
-0.29562 0.00103 0.01457 -0.30045
****
5 0.01256
-0.00260 -0.14804 -0.00719 -0.21397 -0.26671 -0.01367
0.20447
-0.27411 -0.01260 0.00260 0.14804 0.00719 0.21397
0.26671
0.01367 -0.20447 0.27411 0.01260
****
6 0.02210
0.00000 -0.00004 0.00079 -0.00171 -0.02420 0.49886
0.00170
0.02406 -0.49597 0.00000 0.00004 -0.00079 0.00171
0.02420
-0.49887 -0.00170 -0.02406 0.49597
****
7 907.48550
0.00026 0.00375 -0.07726 -0.00158 -0.02233 0.46029
-0.00158
-0.02233 0.46029 0.00026 0.00375 -0.07726 -0.00158
-0.02233
0.46029 -0.00158 -0.02233 0.46029
****
8 1043.57202
-0.00042 -0.00592 0.12211 0.00136 0.01932 -0.39825
0.00136
0.01932 -0.39825 0.00042 0.00592 -0.12211 -0.00136
-0.01932
0.39825 -0.00136 -0.01932 0.39825
****
9 1044.16722
0.00064 0.03637 0.00177 -0.44311 -0.20889 -0.01165
0.43550
-0.22442 -0.00939 0.00064 0.03637 0.00177 -0.44311
-0.20889
-0.01165 0.43550 -0.22442 -0.00939
****
10 1194.27259
0.00000 0.00000 0.00000 -0.00170 -0.02413 0.49742
0.00170
0.02413 -0.49742 0.00000 0.00000 0.00000 -0.00170
-0.02413
0.49742 0.00170 0.02413 -0.49742
****
11 1293.35360
-0.00209 -0.11892 -0.00578 0.39729 0.07532 0.00501
-0.39440
0.08932 0.00298 0.00209 0.11892 0.00578 -0.39729
-0.07532
-0.00501 0.39440 -0.08932 -0.00298
****
12 1298.81728
0.14204 -0.00251 0.00036 0.34530 0.09230 0.00566
0.34185
-0.10445 -0.00390 -0.14204 0.00251 -0.00036 -0.34530
-0.09230
-0.00566 -0.34185 0.10445 0.00390
****
13 1681.94992
-0.06399 0.00113 -0.00016 0.38611 0.27262 0.01455
0.37630
-0.28610 -0.01259 -0.06399 0.00113 -0.00016 0.38611
0.27262
0.01455 0.37630 -0.28610 -0.01259
****
14 1840.99222
-0.13404 0.00237 -0.00034 0.25475 0.27539 0.01423
0.24492
-0.28423 -0.01295 0.13404 -0.00237 0.00034 -0.25475
-0.27539
-0.01423 -0.24492 0.28423 0.01295
****
15 2943.27403
0.04344 -0.00077 0.00011 -0.25158 0.41605 0.01932
-0.26603
-0.40690 -0.02065 0.04344 -0.00077 0.00011 -0.25158
0.41605
0.01932 -0.26603 -0.40690 -0.02065
****
16 2971.72528
0.05895 -0.00104 0.00015 -0.25275 0.40382 0.01872
-0.26677
-0.39464 -0.02006 -0.05895 0.00104 -0.00015 0.25275
-0.40382
-0.01872 0.26677 0.39464 0.02006
****
17 3057.73955
-0.00120 -0.06816 -0.00331 -0.22728 0.41018 0.01912
0.24154
0.40189 0.02032 -0.00120 -0.06816 -0.00331 -0.22728
0.41018
0.01912 0.24154 0.40189 0.02032
****
18 3071.66348
0.00130 0.07390 0.00359 0.21070 -0.41307 -0.01932
-0.22507
-0.40536 -0.02043 -0.00130 -0.07390 -0.00359 -0.21070
0.41307
0.01932 0.22507 0.40536 0.02043
This is eth-2.top
more eth-2.top
eth
6 2 4 1 6 0 4 0 0 0 16 1
1 0 0 2 2 1 2 0 0 0 0 0
0 0 0 1 6 0 0
C1 H3 H4 C2 H5 H6
-3.97246140E+00 1.98623070E+00 1.98623070E+00 -3.97246140E+00
1.98623070E+00
1.98623070E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.00800000E+00
1.00800000E+00
1 2 2 1 2 2
5 4 3 2 1 1
1 2 2 3
eth
1
3.54500000E+02 5.97700000E+02
1.08000000E+00 1.32000000E+00
5.00000000E+01 3.81000000E+01
2.08916001E+00 2.07554644E+00
6.65000000E+00
2.00000000E+00
3.14159400E+00
0.00000000E+00 0.00000000E+00
8.19971662E+05 8.61541883E+04 7.51607703E+03
5.31102864E+02 1.12529845E+02 2.17257828E+01
0 3 1 0 6 1 9 12 1 9 15 1
0 9 2
0 9 12 1 0 9 15 1 3 0 6 2
3 0 9 1 6 0 9 1 12 9 15 2
3 0 9 12 1 3 0 9 15 1 6 0
9 12 1 6 0 9 15 1
2 3 4 5 6 3 4 5 6 4 5 6
5 6 6 0
c2 hc hc c2 hc hc
M E E M E E
0 0 0 0 0 0
0 0 0 0 0 0
1 1 2
6
9.00000000E+01 5.29482746E+00 4.68594027E+00 3.81600165E+00
Any suggetions ?
Gus
Received on Wed Jul 02 2003 - 22:53:01 PDT
