Author Topic: strange result (Read 3379 times)

Roc · « **on:** May 11, 2009, 05:17 »

Dear everyone,
I have calculated I-V characteristic of my molecule. the two-probe bias is set to 20mV, and the current is calculated when changing the Gate voltage from -2v to 2V with step of 0.1V , intreastingly, when I check the out document I find this one different and strange from others when the gate voltage is 0.3V, the results of # Atomic Forces and current are listed four times. how to understand this thing.

thanks!

。。。。。。。。。。。。。。。。
101 Au q = 11.51061 [ s: 1.085, d(-2): 1.894, d(-1): 1.907, d( 0): 1.871, d( 1): 1.906, d( 2): 1.894, py: 0.232, pz: 0.493, px: 0.229 ]
102 Au q = 11.52309 [ s: 1.086, d(-2): 1.894, d(-1): 1.905, d( 0): 1.871, d( 1): 1.907, d( 2): 1.894, py: 0.233, pz: 0.501, px: 0.231 ]
#-------------------------------------------------------------------------------
# Total Charge = 504.48379
#-------------------------------------------------------------------------------
# -----------------------------------------------------------------------------
# Atomic Forces
# -----------------------------------------------------------------------------
# Index Fx (eV/Ang) Fy (eV/Ang) Fz (eV/Ang)
0 4.8922e-04 -2.1650e-04 -3.8410e+00
1 -3.5583e-03 2.8919e-03 -3.8316e+00
2 -5.9411e-03 8.6086e-03 -3.8401e+00
3 -1.0651e-02 -1.3174e-03 -3.8406e+00
4 -5.7331e-03 4.8759e-02 -3.7868e+00
5 3.5190e-02 -2.0771e-02 -3.7868e+00
6 -5.8686e-03 6.3841e-04 -3.8312e+00
7 -6.8856e-03 3.4887e-03 -3.8309e+00
8 -4.5838e-02 -2.1276e-02 -3.7868e+00
9 1.2602e-03 -4.1971e-03 6.6915e-01
10 -4.2560e-02 -1.0011e-01 6.1811e-01
11 -1.0296e-01 3.5069e-03 6.2179e-01
12 -5.8430e-02 8.0922e-02 6.1996e-01
13 4.5345e-02 -9.7136e-02 6.2306e-01
14 1.6762e-03 -3.1659e-03 -1.6735e+00
15 5.7700e-02 7.9514e-02 6.2480e-01
16 9.1888e-04 -4.6026e-03 7.5300e-01
17 1.0744e-01 4.7423e-03 6.1730e-01
18 -2.9944e-01 -1.7184e-01 -2.7162e-01
19 -3.2491e-01 2.3199e-02 -1.3823e-01
20 1.8945e-01 2.9245e-01 -1.2608e-01
21 -2.0953e-01 2.7406e-01 -1.2376e-01
22 2.9690e-01 -1.5943e-01 -2.6362e-01
23 -7.6515e-03 3.6561e-01 -2.5529e-01
24 -1.7136e-01 -3.2456e-01 -1.2991e-01
25 6.0717e-03 -1.2987e-02 -2.6876e+00
26 -3.2243e-01 -3.7483e-02 1.3712e-01
27 -1.9656e-01 3.0854e-01 1.2362e-01
28 3.2128e-01 4.0064e-02 -1.3682e-01
29 1.9573e-01 -3.0513e-01 -1.2456e-01
30 -1.9390e-01 -2.9343e-01 1.2559e-01
31 -3.0044e-01 1.6003e-01 2.6166e-01
32 1.7446e-01 3.2204e-01 1.2993e-01
33 3.2931e-01 -2.3731e-02 1.3669e-01
34 2.0731e-01 -2.7507e-01 1.2481e-01
35 1.0013e-02 -3.6402e-01 2.5469e-01
36 -5.8651e-03 1.4420e-02 2.7057e+00
37 3.0291e-01 1.7524e-01 2.6811e-01
38 2.2003e-01 1.3769e-01 3.0386e-01
39 1.9398e-01 -2.6045e-02 1.2698e-01
40 -1.2377e-01 -1.7413e-01 1.1988e-01
41 1.4366e-01 -1.6121e-01 1.2397e-01
42 -2.2638e-01 1.3032e-01 2.9710e-01
43 3.5269e-03 -2.5677e-01 3.1309e-01
44 7.8273e-02 2.0049e-01 1.3164e-01
45 -7.6391e-04 -2.9192e-02 -4.1997e-01
46 1.8718e-01 3.5885e-02 -1.2702e-01
47 9.4347e-02 -1.8926e-01 -1.2657e-01
48 -1.8596e-01 -4.0134e-02 1.2822e-01
49 -9.8326e-02 1.9250e-01 1.2761e-01
50 1.2234e-01 1.7044e-01 -1.1889e-01
51 2.2461e-01 -1.3090e-01 -2.9817e-01
52 -8.3214e-02 -1.9995e-01 -1.3108e-01
53 -1.8809e-01 2.7710e-02 -1.2542e-01
54 -1.3995e-01 1.6264e-01 -1.2249e-01
55 -7.8560e-04 2.5563e-01 -3.1250e-01
56 -3.0658e-03 1.0705e-02 4.1209e-01
57 -2.2142e-01 -1.3519e-01 -3.0540e-01
58 -2.5728e-04 3.8394e-03 -7.0957e-01
59 -5.9510e-02 -8.1549e-02 -5.7605e-01
60 -1.0949e-01 -3.7234e-03 -5.6535e-01
61 -4.4790e-02 9.5389e-02 -5.7416e-01
62 6.0518e-02 -8.2520e-02 -5.6997e-01
63 3.5634e-03 2.6817e-02 1.7265e+00
64 4.0977e-02 9.7188e-02 -5.7284e-01
65 -2.1668e-03 5.6658e-03 -6.1756e-01
66 1.0325e-01 -3.4494e-03 -5.7189e-01
67 3.2440e-02 -2.3809e-02 6.6252e+00
68 3.2532e-02 1.1304e-02 6.3160e+00
69 4.9324e-02 5.5669e-02 6.5842e+00
70 -1.2775e-02 -7.0267e-02 6.6313e+00
71 2.2433e-02 4.8491e-03 6.6824e+00
72 -3.1307e-02 2.9499e-02 6.6353e+00
73 1.9784e-03 -4.0132e-02 6.4165e+00
74 -3.3542e-02 1.3504e-02 6.4210e+00
75 3.9680e-03 -1.2196e-02 6.7305e+00
# -----------------------------------------------------------------------------
# Atomic Forces
# -----------------------------------------------------------------------------
# Index Fx (eV/Ang) Fy (eV/Ang) Fz (eV/Ang)
0 4.8922e-04 -2.1650e-04 -3.8410e+00
1 -3.5583e-03 2.8919e-03 -3.8316e+00
2 -5.9411e-03 8.6086e-03 -3.8401e+00
3 -1.0651e-02 -1.3174e-03 -3.8406e+00
4 -5.7331e-03 4.8759e-02 -3.7868e+00
5 3.5190e-02 -2.0771e-02 -3.7868e+00
6 -5.8686e-03 6.3841e-04 -3.8312e+00
7 -6.8856e-03 3.4887e-03 -3.8309e+00
8 -4.5838e-02 -2.1276e-02 -3.7868e+00
9 1.2602e-03 -4.1971e-03 6.6915e-01
10 -4.2560e-02 -1.0011e-01 6.1811e-01
11 -1.0296e-01 3.5069e-03 6.2179e-01
12 -5.8430e-02 8.0922e-02 6.1996e-01
13 4.5345e-02 -9.7136e-02 6.2306e-01
14 1.6762e-03 -3.1659e-03 -1.6735e+00
15 5.7700e-02 7.9514e-02 6.2480e-01
16 9.1888e-04 -4.6026e-03 7.5300e-01
17 1.0744e-01 4.7423e-03 6.1730e-01
18 -2.9944e-01 -1.7184e-01 -2.7162e-01
19 -3.2491e-01 2.3199e-02 -1.3823e-01
20 1.8945e-01 2.9245e-01 -1.2608e-01
21 -2.0953e-01 2.7406e-01 -1.2376e-01
22 2.9690e-01 -1.5943e-01 -2.6362e-01
23 -7.6515e-03 3.6561e-01 -2.5529e-01
24 -1.7136e-01 -3.2456e-01 -1.2991e-01
25 6.0717e-03 -1.2987e-02 -2.6876e+00
26 -3.2243e-01 -3.7483e-02 1.3712e-01
27 -1.9656e-01 3.0854e-01 1.2362e-01
28 3.2128e-01 4.0064e-02 -1.3682e-01
29 1.9573e-01 -3.0513e-01 -1.2456e-01
30 -1.9390e-01 -2.9343e-01 1.2559e-01
31 -3.0044e-01 1.6003e-01 2.6166e-01
32 1.7446e-01 3.2204e-01 1.2993e-01
33 3.2931e-01 -2.3731e-02 1.3669e-01
34 2.0731e-01 -2.7507e-01 1.2481e-01
35 1.0013e-02 -3.6402e-01 2.5469e-01
36 -5.8651e-03 1.4420e-02 2.7057e+00
37 3.0291e-01 1.7524e-01 2.6811e-01
38 2.2003e-01 1.3769e-01 3.0386e-01
39 1.9398e-01 -2.6045e-02 1.2698e-01
40 -1.2377e-01 -1.7413e-01 1.1988e-01
41 1.4366e-01 -1.6121e-01 1.2397e-01
42 -2.2638e-01 1.3032e-01 2.9710e-01
43 3.5269e-03 -2.5677e-01 3.1309e-01
44 7.8273e-02 2.0049e-01 1.3164e-01
45 -7.6391e-04 -2.9192e-02 -4.1997e-01
46 1.8718e-01 3.5885e-02 -1.2702e-01
47 9.4347e-02 -1.8926e-01 -1.2657e-01
48 -1.8596e-01 -4.0134e-02 1.2822e-01
49 -9.8326e-02 1.9250e-01 1.2761e-01
50 1.2234e-01 1.7044e-01 -1.1889e-01
51 2.2461e-01 -1.3090e-01 -2.9817e-01
52 -8.3214e-02 -1.9995e-01 -1.3108e-01
53 -1.8809e-01 2.7710e-02 -1.2542e-01
54 -1.3995e-01 1.6264e-01 -1.2249e-01
55 -7.8560e-04 2.5563e-01 -3.1250e-01
56 -3.0658e-03 1.0705e-02 4.1209e-01
57 -2.2142e-01 -1.3519e-01 -3.0540e-01
58 -2.5728e-04 3.8394e-03 -7.0957e-01
59 -5.9510e-02 -8.1549e-02 -5.7605e-01
60 -1.0949e-01 -3.7234e-03 -5.6535e-01
61 -4.4790e-02 9.5389e-02 -5.7416e-01
62 6.0518e-02 -8.2520e-02 -5.6997e-01
63 3.5634e-03 2.6817e-02 1.7265e+00
64 4.0977e-02 9.7188e-02 -5.7284e-01
65 -2.1668e-03 5.6658e-03 -6.1756e-01
66 1.0325e-01 -3.4494e-03 -5.7189e-01
67 3.2440e-02 -2.3809e-02 6.6252e+00
68 3.2532e-02 1.1304e-02 6.3160e+00
69 4.9324e-02 5.5669e-02 6.5842e+00
70 -1.2775e-02 -7.0267e-02 6.6313e+00
71 2.2433e-02 4.8491e-03 6.6824e+00
72 -3.1307e-02 2.9499e-02 6.6353e+00
73 1.9784e-03 -4.0132e-02 6.4165e+00
74 -3.3542e-02 1.3504e-02 6.4210e+00
75 3.9680e-03 -1.2196e-02 6.7305e+00
# -----------------------------------------------------------------------------
# Atomic Forces
# -----------------------------------------------------------------------------
# Index Fx (eV/Ang) Fy (eV/Ang) Fz (eV/Ang)
0 4.8922e-04 -2.1650e-04 -3.8410e+00
1 -3.5583e-03 2.8919e-03 -3.8316e+00
2 -5.9411e-03 8.6086e-03 -3.8401e+00
3 -1.0651e-02 -1.3174e-03 -3.8406e+00
4 -5.7331e-03 4.8759e-02 -3.7868e+00
5 3.5190e-02 -2.0771e-02 -3.7868e+00
6 -5.8686e-03 6.3841e-04 -3.8312e+00
7 -6.8856e-03 3.4887e-03 -3.8309e+00
8 -4.5838e-02 -2.1276e-02 -3.7868e+00
9 1.2602e-03 -4.1971e-03 6.6915e-01
10 -4.2560e-02 -1.0011e-01 6.1811e-01
11 -1.0296e-01 3.5069e-03 6.2179e-01
12 -5.8430e-02 8.0922e-02 6.1996e-01
13 4.5345e-02 -9.7136e-02 6.2306e-01
14 1.6762e-03 -3.1659e-03 -1.6735e+00
15 5.7700e-02 7.9514e-02 6.2480e-01
16 9.1888e-04 -4.6026e-03 7.5300e-01
17 1.0744e-01 4.7423e-03 6.1730e-01
18 -2.9944e-01 -1.7184e-01 -2.7162e-01
19 -3.2491e-01 2.3199e-02 -1.3823e-01
20 1.8945e-01 2.9245e-01 -1.2608e-01
21 -2.0953e-01 2.7406e-01 -1.2376e-01
22 2.9690e-01 -1.5943e-01 -2.6362e-01
23 -7.6515e-03 3.6561e-01 -2.5529e-01
24 -1.7136e-01 -3.2456e-01 -1.2991e-01
25 6.0717e-03 -1.2987e-02 -2.6876e+00
26 -3.2243e-01 -3.7483e-02 1.3712e-01
27 -1.9656e-01 3.0854e-01 1.2362e-01
28 3.2128e-01 4.0064e-02 -1.3682e-01
29 1.9573e-01 -3.0513e-01 -1.2456e-01
30 -1.9390e-01 -2.9343e-01 1.2559e-01
31 -3.0044e-01 1.6003e-01 2.6166e-01
32 1.7446e-01 3.2204e-01 1.2993e-01
33 3.2931e-01 -2.3731e-02 1.3669e-01
34 2.0731e-01 -2.7507e-01 1.2481e-01
35 1.0013e-02 -3.6402e-01 2.5469e-01
36 -5.8651e-03 1.4420e-02 2.7057e+00
37 3.0291e-01 1.7524e-01 2.6811e-01
38 2.2003e-01 1.3769e-01 3.0386e-01
39 1.9398e-01 -2.6045e-02 1.2698e-01
40 -1.2377e-01 -1.7413e-01 1.1988e-01
41 1.4366e-01 -1.6121e-01 1.2397e-01
42 -2.2638e-01 1.3032e-01 2.9710e-01
43 3.5269e-03 -2.5677e-01 3.1309e-01
44 7.8273e-02 2.0049e-01 1.3164e-01
45 -7.6391e-04 -2.9192e-02 -4.1997e-01
46 1.8718e-01 3.5885e-02 -1.2702e-01
47 9.4347e-02 -1.8926e-01 -1.2657e-01
48 -1.8596e-01 -4.0134e-02 1.2822e-01
49 -9.8326e-02 1.9250e-01 1.2761e-01
50 1.2234e-01 1.7044e-01 -1.1889e-01
51 2.2461e-01 -1.3090e-01 -2.9817e-01
52 -8.3214e-02 -1.9995e-01 -1.3108e-01
53 -1.8809e-01 2.7710e-02 -1.2542e-01
54 -1.3995e-01 1.6264e-01 -1.2249e-01
55 -7.8560e-04 2.5563e-01 -3.1250e-01
56 -3.0658e-03 1.0705e-02 4.1209e-01
57 -2.2142e-01 -1.3519e-01 -3.0540e-01
58 -2.5728e-04 3.8394e-03 -7.0957e-01
59 -5.9510e-02 -8.1549e-02 -5.7605e-01
60 -1.0949e-01 -3.7234e-03 -5.6535e-01
61 -4.4790e-02 9.5389e-02 -5.7416e-01
62 6.0518e-02 -8.2520e-02 -5.6997e-01
63 3.5634e-03 2.6817e-02 1.7265e+00
64 4.0977e-02 9.7188e-02 -5.7284e-01
65 -2.1668e-03 5.6658e-03 -6.1756e-01
66 1.0325e-01 -3.4494e-03 -5.7189e-01
67 3.2440e-02 -2.3809e-02 6.6252e+00
68 3.2532e-02 1.1304e-02 6.3160e+00
69 4.9324e-02 5.5669e-02 6.5842e+00
70 -1.2775e-02 -7.0267e-02 6.6313e+00
71 2.2433e-02 4.8491e-03 6.6824e+00
72 -3.1307e-02 2.9499e-02 6.6353e+00
73 1.9784e-03 -4.0132e-02 6.4165e+00
74 -3.3542e-02 1.3504e-02 6.4210e+00
75 3.9680e-03 -1.2196e-02 6.7305e+00
# -----------------------------------------------------------------------------
# Atomic Forces
# -----------------------------------------------------------------------------
# Index Fx (eV/Ang) Fy (eV/Ang) Fz (eV/Ang)
0 4.8922e-04 -2.1650e-04 -3.8410e+00
1 -3.5583e-03 2.8919e-03 -3.8316e+00
2 -5.9411e-03 8.6086e-03 -3.8401e+00
3 -1.0651e-02 -1.3174e-03 -3.8406e+00
4 -5.7331e-03 4.8759e-02 -3.7868e+00
5 3.5190e-02 -2.0771e-02 -3.7868e+00
6 -5.8686e-03 6.3841e-04 -3.8312e+00
7 -6.8856e-03 3.4887e-03 -3.8309e+00
8 -4.5838e-02 -2.1276e-02 -3.7868e+00
9 1.2602e-03 -4.1971e-03 6.6915e-01
10 -4.2560e-02 -1.0011e-01 6.1811e-01
11 -1.0296e-01 3.5069e-03 6.2179e-01
12 -5.8430e-02 8.0922e-02 6.1996e-01
13 4.5345e-02 -9.7136e-02 6.2306e-01
14 1.6762e-03 -3.1659e-03 -1.6735e+00
15 5.7700e-02 7.9514e-02 6.2480e-01
16 9.1888e-04 -4.6026e-03 7.5300e-01
17 1.0744e-01 4.7423e-03 6.1730e-01
18 -2.9944e-01 -1.7184e-01 -2.7162e-01
19 -3.2491e-01 2.3199e-02 -1.3823e-01
20 1.8945e-01 2.9245e-01 -1.2608e-01
21 -2.0953e-01 2.7406e-01 -1.2376e-01
22 2.9690e-01 -1.5943e-01 -2.6362e-01
23 -7.6515e-03 3.6561e-01 -2.5529e-01
24 -1.7136e-01 -3.2456e-01 -1.2991e-01
25 6.0717e-03 -1.2987e-02 -2.6876e+00
26 -3.2243e-01 -3.7483e-02 1.3712e-01
27 -1.9656e-01 3.0854e-01 1.2362e-01
28 3.2128e-01 4.0064e-02 -1.3682e-01
29 1.9573e-01 -3.0513e-01 -1.2456e-01
30 -1.9390e-01 -2.9343e-01 1.2559e-01
31 -3.0044e-01 1.6003e-01 2.6166e-01
32 1.7446e-01 3.2204e-01 1.2993e-01
33 3.2931e-01 -2.3731e-02 1.3669e-01
34 2.0731e-01 -2.7507e-01 1.2481e-01
35 1.0013e-02 -3.6402e-01 2.5469e-01
36 -5.8651e-03 1.4420e-02 2.7057e+00
37 3.0291e-01 1.7524e-01 2.6811e-01
38 2.2003e-01 1.3769e-01 3.0386e-01
39 1.9398e-01 -2.6045e-02 1.2698e-01
40 -1.2377e-01 -1.7413e-01 1.1988e-01
41 1.4366e-01 -1.6121e-01 1.2397e-01
42 -2.2638e-01 1.3032e-01 2.9710e-01
43 3.5269e-03 -2.5677e-01 3.1309e-01
44 7.8273e-02 2.0049e-01 1.3164e-01
45 -7.6391e-04 -2.9192e-02 -4.1997e-01
46 1.8718e-01 3.5885e-02 -1.2702e-01
47 9.4347e-02 -1.8926e-01 -1.2657e-01
48 -1.8596e-01 -4.0134e-02 1.2822e-01
49 -9.8326e-02 1.9250e-01 1.2761e-01
50 1.2234e-01 1.7044e-01 -1.1889e-01
51 2.2461e-01 -1.3090e-01 -2.9817e-01
52 -8.3214e-02 -1.9995e-01 -1.3108e-01
53 -1.8809e-01 2.7710e-02 -1.2542e-01
54 -1.3995e-01 1.6264e-01 -1.2249e-01
55 -7.8560e-04 2.5563e-01 -3.1250e-01
56 -3.0658e-03 1.0705e-02 4.1209e-01
57 -2.2142e-01 -1.3519e-01 -3.0540e-01
58 -2.5728e-04 3.8394e-03 -7.0957e-01
59 -5.9510e-02 -8.1549e-02 -5.7605e-01
60 -1.0949e-01 -3.7234e-03 -5.6535e-01
61 -4.4790e-02 9.5389e-02 -5.7416e-01
62 6.0518e-02 -8.2520e-02 -5.6997e-01
63 3.5634e-03 2.6817e-02 1.7265e+00
64 4.0977e-02 9.7188e-02 -5.7284e-01
65 -2.1668e-03 5.6658e-03 -6.1756e-01
66 1.0325e-01 -3.4494e-03 -5.7189e-01
67 3.2440e-02 -2.3809e-02 6.6252e+00
68 3.2532e-02 1.1304e-02 6.3160e+00
69 4.9324e-02 5.5669e-02 6.5842e+00
70 -1.2775e-02 -7.0267e-02 6.6313e+00
71 2.2433e-02 4.8491e-03 6.6824e+00
72 -3.1307e-02 2.9499e-02 6.6353e+00
73 1.9784e-03 -4.0132e-02 6.4165e+00
74 -3.3542e-02 1.3504e-02 6.4210e+00
75 3.9680e-03 -1.2196e-02 6.7305e+00
6.52243150747e-09 A
6.52243150747e-09 A
6.52243150747e-09 A
6.52243150747e-09 A
# -----------------------------------------------------------------------------
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV) DOS (1/eV)
-2.00 3737.8673
-1.99 2940.6670
-1.98 4028.2137
-1.97 2033.5156
-1.96 2195.9660
。。。。。。。。。。。。。。。。。。。。。。。。。。。

Anders Blom · « **Reply #1 on:** May 11, 2009, 18:59 »

I guess you run this script in parallel, on 4 nodes? Perhaps you added the calculation to compute the forces by hand, and forgot to wrap the print statement in "if processIsMaster()"?

Roc · « **Reply #2 on:** May 12, 2009, 02:40 »

Thank you Anders Blom. yes, maybe like you saied, I once tried to run one script in parallel on 4 nodes using hpmpich. it could be this one. thank you very much for the answer.

Anders Blom · « **Reply #3 on:** May 12, 2009, 03:56 »

Ok, in that case, note that ATK does not function properly in parallel with any other MPI library than MPICH2 1.0.8 (or similar, like 1.0.5). Not only will you get weird output, like you got several times the forces, if you try other MPIs like hpmpich or openmpi, but also the program will not actually run faster compared to in serial.

Roc · « **Reply #4 on:** May 13, 2009, 02:46 »

yes, like you saied, I found that it's more slow to run the job by using the hpmpich. thank you very much for your remind!

QuantumATK Forum

News:

Author Topic: strange result (Read 3379 times)

Roc

strange result

Anders Blom

Re: strange result

Roc

Re: strange result

Anders Blom

Re: strange result

Roc

Re: strange result