Startfile from command line: tc.in


       ***********************************************************
       *                    TeraChem v1.9-2022.03-dev            *
       *  Git Version: 4daa16dd21e78d64be5415f7663c3d7c2785203c  *
       *                   Development Version                   *
       *           Chemistry at the Speed of Graphics!           *
       ***********************************************************
       * This program may only be used in connection with        *
       * a valid license from PetaChem, LLC. Use of this program *
       * or results thereof indicates acceptance of all terms    *
       * and conditions stated in the license and that a valid   *
       * license agreement between the user and PetaChem, LLC    *
       * exists. PetaChem, LLC does not warrant the correctness  *
       * of results or their suitability for any purpose.        *
       * Please email bugs, suggestions, and comments to         *
       *                  help@petachem.com                      *
       *                                                         *
       ***********************************************************


       ***********************************************************
       *  Compiled by coltonbh     Sat Mar 26 12:11:31 PDT 2022  *
       *  Supported architectures: sm_37 sm_52 sm_60 sm_61 sm_70 sm_75 sm_80 sm_86 sm_87*
       *  Build cuda_11.4.r11.4/compiler.30188945_0              *
       ***********************************************************


 Job started   Fri Mar 24 02:38:59 2023
 On ce8c24b3b86a (available memory: 31063 MB)

######################################### RUNTIME INFO ##########################################
terachem tc.in 

NVRM version: NVIDIA UNIX x86_64 Kernel Module  525.85.05  Sat Jan 14 00:49:50 UTC 2023
GCC version:  

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	libfsockets.so => /terachem/lib/libfsockets.so (0x00007f214e967000)
	libxmlf90.so => /terachem/lib/libxmlf90.so (0x00007f214e744000)
	libthcbox.so.1 => /terachem/lib/libthcbox.so.1 (0x00007f214b3ad000)
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	libgpubox.so.1 => /terachem/lib/libgpubox.so.1 (0x00007f214ab36000)
	libtensorbox.so.1 => /terachem/lib/libtensorbox.so.1 (0x00007f214a91a000)
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	libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007f2104200000)
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	libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007f20c961c000)
	libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007f20c9314000)
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	libpcre.so.1 => /usr/lib64/libpcre.so.1 (0x00007f20af0f2000)
	libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007f20aeeef000)
#################################################################################################

Cannot find license.dat file in the TeraChem installation directory /terachem


TRYING THE NETWORK LICENSE...
Connecting to license server '54.208.252.40' port '8877'...
Jobname: water
Scratch directory: ./scr.water
Random number seed: 675222267

XYZ coordinates water.xyz
Molden File Output: ./scr.water/water.molden
Using basis set: 6-31
dmrgstart not found
Spin multiplicity: 1
DIIS will use up to 10 vectors.
Condition number limit for the DIIS overlap matrix is            0
WF convergence threshold: 3.00e-05
Using DIIS algorithm to converge WF
Maximum number of SCF iterations: 100
Incremental fock with rebuild every 8 iterations
Will switch to conventional Fock if diffuse functions are detected
X-matrix tolerance: 1.00e-04
PRECISION: DYNAMIC
TeraChem will select linear algebra engine
Density matrix purification turned off
DFT Functional requested: b3lyp
Method: B3LYP 
  Hartree-Fock exact exchange:          0.20 
  Slater exchange functional:           0.80 
  Becke 1988 exchange functional:       0.72 
  Lee-Yang-Parr correlation functional: 0.81 
  VWN(I) correlation functional:        0.19 
Wavefunction: RESTRICTED
DFT grid type: 1
Using dynamic DFT grids.
Initial guess generated by maximum overlap

********************************************
**** SINGLE POINT GRADIENT CALCULATIONS ****
********************************************
SCF:   Initial guess is taken from previous step
Starting TensorBox...
TeraChem will select linear algebra engine
CUDA error: no CUDA-capable device is detected, file tensorbox/src/tensorbox.cpp, line 33

 Job terminated: Fri Mar 24 02:38:59 2023

