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QuantumATK => General Questions and Answers => Topic started by: ATK-user-zuox on January 22, 2016, 04:39

Title: Server could not re-checkout feature because:Software expired
Post by: ATK-user-zuox on January 22, 2016, 04:39
Recently i ran two  device with wo - dimensional materials ,it has  340 atoms .They both return the error message.
Code
Server could not re-checkout feature because:
Software expired
.Some detailed maeesage are :
Code
|  332   S   [  13.649 ,  13.172 ,  50.033 ]    3.09984   3.07110   0.17094    |
|  333   S   [  19.123 ,  13.172 ,  50.033 ]    3.08572   3.08115   0.16687    |
|  334   S   [  24.597 ,  13.172 ,  50.033 ]    3.11573   3.03993   0.15566    |
|  335   S   [  30.071 ,  13.172 ,  50.033 ]    3.45875   2.63973   0.09848    |
+------------------------------------------------------------------------------+
|  99 E = -711.003 dE =  1.849073e-04 dH =  2.930977e-04                       |
+------------------------------------------------------------------------------+
|                                                                              |
| Fermi Level  = -4.229089 eV                                                  |
+------------------------------------------------------------------------------+
################################################################################
#                                                                              #
# Warning: The calculation did not converge to the requested tolerance!        #
#                                                                              #
################################################################################
+------------------------------------------------------------------------------+
|                                                                              |
| DFT Calculation  [Finished Thu Jan 21 23:48:51 2016]                         |
|                                                                              |
+------------------------------------------------------------------------------+
Code
+------------------------------------------------------------------------------+
|   1 E = -710.931 dE =  1.668908e-01 dH =  8.603409e-02                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : Connection to server [ localhost : 6200 ] lost - trying to reconnect.
Server could not re-checkout feature because:
Software expired

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   EXIT CODE: 1
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
.
I have another problems that i set
Code
# -------------------------------------------------------------
# Optimize Geometry
# -------------------------------------------------------------
indices_0 = [192, 193, 194, 195, 196, 197, 198, 199, 200, 201,
             202, 203, 204, 205, 206, 207, 208, 209, 210, 211,
             212, 213, 214, 215, 216, 217, 218, 219, 220, 221,
             222, 223, 224, 225, 226, 227, 228, 229, 230, 231,
             232, 233, 234, 235, 236, 237, 238, 239, 240, 241,
             242, 243, 244, 245, 246, 247, 248, 249, 250, 251,
             252, 253, 254, 255, 256, 257, 258, 259, 260, 261,
             262, 263, 264, 265, 266, 267, 268, 269, 270, 271,
             272, 273, 274, 275, 276, 277, 278, 279, 280, 281,
             282, 283, 284, 285, 286, 287, 288, 289, 290, 291,
             292, 293, 294, 295, 296, 297, 298, 299, 300, 301,
             302, 303, 304, 305, 306, 307, 308, 309, 310, 311,
             312, 313, 314, 315, 316, 317, 318, 319, 320, 321,
             322, 323, 324, 325, 326, 327, 328, 329, 330, 331,
             332, 333, 334, 335]
indices_1 = [  0,   1,   2,   3,   4,   5,   6,   7,   8,   9,
              10,  11,  12,  13,  14,  15,  16,  17,  18,  19,
              20,  21,  22,  23,  24,  25,  26,  27,  28,  29,
              30,  31,  32,  33,  34,  35,  36,  37,  38,  39,
              40,  41,  42,  43,  44,  45,  46,  47,  48,  49,
              50,  51,  52,  53,  54,  55,  56,  57,  58,  59,
              60,  61,  62,  63,  64,  65,  66,  67,  68,  69,
              70,  71,  72,  73,  74,  75,  76,  77,  78,  79,
              80,  81,  82,  83,  84,  85,  86,  87,  88,  89,
              90,  91,  92,  93,  94,  95,  96,  97,  98,  99,
             100, 101, 102, 103, 104, 105, 106, 107, 108, 109,
             110, 111, 112, 113, 114, 115, 116, 117, 118, 119,
             120, 121, 122, 123, 124, 125, 126, 127, 128, 129,
             130, 131, 132, 133, 134, 135, 136, 137, 138, 139,
             140, 141, 142, 143]
constraints = [RigidBody(indices_0), RigidBody(indices_1)]

bulk_configuration = OptimizeGeometry(
        bulk_configuration,
        max_forces=0.05*eV/Ang,
        max_steps=500,
        max_step_length=0.2*Ang,
        constraints=constraints,
        trajectory_filename='trajectory.nc',
        disable_stress=True,
        optimizer_method=LBFGS(),
        )
nlsave('Device-heterojunctions2.nc', bulk_configuration)
nlprint(bulk_configuration)

my max_steps=500,why it stops when the step=99 and
Code
 the dE =  1.849073e-04 dH =  2.930977e-04   
.
Title: Re: Server could not re-checkout feature because:Software expired
Post by: Jess Wellendorff on January 22, 2016, 08:58
About the last question: The "step=99" that you see is in the SCF loop, so it has nothing to do with the maximum number of BFGS relaxations steps, which you have set to 500. In order to increase the maximum number of allowed SCf steps (looks like you need this in order to achieve full SCF convergence and accurate forces), you need to specify this on the calculator:
Code
iteration_control_parameters = IterationControlParameters(
    ....
    max_steps=200,
    ....
    )

calculator = LCAOCalculator(
    ....
    iteration_control_parameters=iteration_control_parameters,
    ....
    )
Title: Re: Server could not re-checkout feature because:Software expired
Post by: Umberto Martinez on January 22, 2016, 10:23
About the license, it seems that your license server stopped running.
please port output of

lmxendutil -licstat

Title: Re: Server could not re-checkout feature because:Software expired
Post by: ATK-user-zuox on January 24, 2016, 13:24
Thank you  for pointing out the reasons of the two errors .I have confirmed that the deadline of the  trial key is 21th of  January，i will  ask the ATK agent in china for offical key since we have bought the ATK for several months.