Running Sample Jobs
The TeraChem package contains several sample jobs located at
After installation, cd to the caffeine directory and run TeraChem by typing
where instdir is the installation directory you chose during the install
(defaults to your home directory) and start.sp is the name of a TeraChem
input file. Note that the environment variable TeraChem is set by “source’ing”
SetTCVars.sh. This is needed in order for TeraChem to locate the license
and basis set library files.
The start.sp file contains the required parameters of the job (including
the filename of the file which contains the atomic coordinates for the
molecule of interest). Most of the parameters have default values. The complete
list of parameters available in this version is presented in Section 8. An
example of the configuration file used for single point energy calculations of
caffeine with the BLYP functional, DFT-D dispersion corrections, and the
6-31G* basis set is
start.631.sp
# Job: Single point energy of caffeine
#
# basis set
basis 6-31g*
# coordinates file
coordinates caffeine.xyz
# molecule charge
charge 0
# SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP
method blyp
# add dispersion correction (DFT-D)
dftd yes
# type of the job (energy/gradient/md/minimize/ts): energy
run energy
end
All lines beginning with the ‘#’ character are considered comments and are
ignored by TeraChem. There is no requirement on the line ordering in the
start file except that the last line should be ‘end’.
Below is the output from this example job. The program first lists the parameters followed by all GPUs used in the job. Each GPU has its amount of memory and compute capability printed next to it. The program then attempts to predict the maximum size of the molecule that can be handled on the current machine based on the amount of available CPU and GPU memory. Note that the recommended maximum size of the system is approximate. The SCF procedure, which includes the DIIS error (the maximum component of the DIIS error vector), integrated number of electrons, exchange-correlation energy, SCF energy, and the total time elapsed per iteration, completes the program’s output.
631.sp.out
| Startfile from command line: start.631.sp
| ***********************************************************
| * TeraChem v1.96H-beta-230817 *
| * 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 toddmtz Thu Aug 17 22:40:44 PDT 2023 *
| * Supported architecture SMs: 50 60 70 80 89 90 *
| * Build cuda_12.1.r12.1/compiler.32415258_0 *
| * Git Version: c64cd2447177582f771b61e281af288c614c900d *
| ***********************************************************
| Job started Sat Aug 19 12:23:23 2023
| On TJMDevBox-3090 (available memory: 107318 MB)
| ######################################### RUNTIME INFO ##########################################
| /home/toddmtz/TeraChem-230817/bin/terachem start.631.sp
| NVRM version: NVIDIA UNIX x86_64 Kernel Module 535.86.05 Fri Jul 14 20:46:33 UTC 2023
| GCC version: gcc version 11.4.0 (Ubuntu 11.4.0-1ubuntu1~22.04)
| linux-vdso.so.1 (0x00007ffd3690d000)
| libmagma.so => /home/toddmtz/TeraChem-230817/lib/libmagma.so (0x00007f3b9f200000)
| libcurl.so.4 => /lib/x86_64-linux-gnu/libcurl.so.4 (0x00007f3b9f159000)
| libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f3c06d2e000)
| libmpi.so.12 => /home/toddmtz/TeraChem-230817/lib/libmpi.so.12 (0x00007f3b9e400000)
| libthcbox.so.1 => /home/toddmtz/TeraChem-230817/lib/libthcbox.so.1 (0x00007f3b9bc00000)
| libOpenMM.so => /home/toddmtz/TeraChem-230817/lib/libOpenMM.so (0x00007f3b9b400000)
| libnvToolsExt.so.1 => /home/toddmtz/TeraChem-230817/lib/libnvToolsExt.so.1 (0x00007f3b9b000000)
| libgpubox.so.1 => /home/toddmtz/TeraChem-230817/lib/libgpubox.so.1 (0x00007f3b9ac00000)
| libtensorbox.so.1 => /home/toddmtz/TeraChem-230817/lib/libtensorbox.so.1 (0x00007f3b9a800000)
| libiobox.so.1 => /home/toddmtz/TeraChem-230817/lib/libiobox.so.1 (0x00007f3b9a400000)
| libintbox.so.1 => /home/toddmtz/TeraChem-230817/lib/libintbox.so.1 (0x00007f3b34600000)
| libsqmbox.so.1 => /home/toddmtz/TeraChem-230817/lib/libsqmbox.so.1 (0x00007f3b34000000)
| libgridbox.so.1 => /home/toddmtz/TeraChem-230817/lib/libgridbox.so.1 (0x00007f3b33000000)
| libdftbox.so.1 => /home/toddmtz/TeraChem-230817/lib/libdftbox.so.1 (0x00007f3b32c00000)
| libcibox.so.1 => /home/toddmtz/TeraChem-230817/lib/libcibox.so.1 (0x00007f3b32200000)
| libccbox.so.1 => /home/toddmtz/TeraChem-230817/lib/libccbox.so.1 (0x00007f3b31a00000)
| libsimbox.so.1 => /home/toddmtz/TeraChem-230817/lib/libsimbox.so.1 (0x00007f3b31600000)
| liboptbox.so.1 => /home/toddmtz/TeraChem-230817/lib/liboptbox.so.1 (0x00007f3b31200000)
| libprotobuf.so.25 => /home/toddmtz/TeraChem-230817/lib/libprotobuf.so.25 (0x00007f3b30c00000)
| libcommbox.so.1 => /home/toddmtz/TeraChem-230817/lib/libcommbox.so.1 (0x00007f3b30800000)
| libssl.so.10 => /home/toddmtz/TeraChem-230817/lib/libssl.so.10 (0x00007f3b30400000)
| libcrypto.so.10 => /home/toddmtz/TeraChem-230817/lib/libcrypto.so.10 (0x00007f3b2fe00000)
| libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f3c06d23000)
| libcuda.so.1 => /lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f3b2e000000)
| libcudart.so.12 => /home/toddmtz/TeraChem-230817/lib/libcudart.so.12 (0x00007f3b2dc00000)
| libcublas.so.12 => /home/toddmtz/TeraChem-230817/lib/libcublas.so.12 (0x00007f3b27200000)
| libcufft.so.11 => /home/toddmtz/TeraChem-230817/lib/libcufft.so.11 (0x00007f3b1b600000)
| libcusparse.so.12 => /home/toddmtz/TeraChem-230817/lib/libcusparse.so.12 (0x00007f3b0c000000)
| libcusolver.so.11 => /home/toddmtz/TeraChem-230817/lib/libcusolver.so.11 (0x00007f3af9a00000)
| libcublasLt.so.12 => /home/toddmtz/TeraChem-230817/lib/libcublasLt.so.12 (0x00007f3ad8a00000)
| libimf.so => /home/toddmtz/TeraChem-230817/lib/libimf.so (0x00007f3ad8400000)
| libsvml.so => /home/toddmtz/TeraChem-230817/lib/libsvml.so (0x00007f3ad7400000)
| libirng.so => /home/toddmtz/TeraChem-230817/lib/libirng.so (0x00007f3ad7000000)
| libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f3ad6c00000)
| libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f3b9e319000)
| libiomp5.so => /home/toddmtz/TeraChem-230817/lib/libiomp5.so (0x00007f3ad6800000)
| libcilkrts.so.5 => /home/toddmtz/TeraChem-230817/lib/libcilkrts.so.5 (0x00007f3ad6400000)
| libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f3c06cfd000)
| libintlc.so.5 => /home/toddmtz/TeraChem-230817/lib/libintlc.so.5 (0x00007f3ad6000000)
| libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f3ad5c00000)
| /lib64/ld-linux-x86-64.so.2 (0x00007f3c06d5e000)
| libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f3c06cf8000)
| libmkl_intel_ilp64.so => /home/toddmtz/TeraChem-230817/lib/libmkl_intel_ilp64.so (0x00007f3ad5200000)
| libmkl_intel_thread.so => /home/toddmtz/TeraChem-230817/lib/libmkl_intel_thread.so (0x00007f3ad3000000)
| libmkl_core.so => /home/toddmtz/TeraChem-230817/lib/libmkl_core.so (0x00007f3ad0e00000)
| libnghttp2.so.14 => /lib/x86_64-linux-gnu/libnghttp2.so.14 (0x00007f3b9e2ef000)
| libidn2.so.0 => /lib/x86_64-linux-gnu/libidn2.so.0 (0x00007f3b9f138000)
| librtmp.so.1 => /lib/x86_64-linux-gnu/librtmp.so.1 (0x00007f3b9e2d0000)
| libssh.so.4 => /lib/x86_64-linux-gnu/libssh.so.4 (0x00007f3b9e263000)
| libpsl.so.5 => /lib/x86_64-linux-gnu/libpsl.so.5 (0x00007f3b9e24f000)
| libssl.so.3 => /lib/x86_64-linux-gnu/libssl.so.3 (0x00007f3b9bb5c000)
| libcrypto.so.3 => /lib/x86_64-linux-gnu/libcrypto.so.3 (0x00007f3ad0800000)
| libgssapi_krb5.so.2 => /lib/x86_64-linux-gnu/libgssapi_krb5.so.2 (0x00007f3b9bb08000)
| libldap-2.5.so.0 => /lib/x86_64-linux-gnu/libldap-2.5.so.0 (0x00007f3b9baa9000)
| liblber-2.5.so.0 => /lib/x86_64-linux-gnu/liblber-2.5.so.0 (0x00007f3b9e23e000)
| libzstd.so.1 => /lib/x86_64-linux-gnu/libzstd.so.1 (0x00007f3b9b331000)
| libbrotlidec.so.1 => /lib/x86_64-linux-gnu/libbrotlidec.so.1 (0x00007f3b9e230000)
| librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f3c06ced000)
| libkrb5.so.3 => /lib/x86_64-linux-gnu/libkrb5.so.3 (0x00007f3b9b266000)
| libcom_err.so.2 => /lib/x86_64-linux-gnu/libcom_err.so.2 (0x00007f3b9e22a000)
| libk5crypto.so.3 => /lib/x86_64-linux-gnu/libk5crypto.so.3 (0x00007f3b9ba7a000)
| libnvJitLink.so.12 => /home/toddmtz/TeraChem-230817/lib/libnvJitLink.so.12 (0x00007f3acd600000)
| libunistring.so.2 => /lib/x86_64-linux-gnu/libunistring.so.2 (0x00007f3b9ae56000)
| libgnutls.so.30 => /lib/x86_64-linux-gnu/libgnutls.so.30 (0x00007f3b9a615000)
| libhogweed.so.6 => /lib/x86_64-linux-gnu/libhogweed.so.6 (0x00007f3b9b21e000)
| libnettle.so.8 => /lib/x86_64-linux-gnu/libnettle.so.8 (0x00007f3b9ae10000)
| libgmp.so.10 => /lib/x86_64-linux-gnu/libgmp.so.10 (0x00007f3b9ab7e000)
| libkrb5support.so.0 => /lib/x86_64-linux-gnu/libkrb5support.so.0 (0x00007f3b9e21c000)
| libsasl2.so.2 => /lib/x86_64-linux-gnu/libsasl2.so.2 (0x00007f3b9ab63000)
| libbrotlicommon.so.1 => /lib/x86_64-linux-gnu/libbrotlicommon.so.1 (0x00007f3b9ab40000)
| libkeyutils.so.1 => /lib/x86_64-linux-gnu/libkeyutils.so.1 (0x00007f3b9ba73000)
| libresolv.so.2 => /lib/x86_64-linux-gnu/libresolv.so.2 (0x00007f3b9b20a000)
| libp11-kit.so.0 => /lib/x86_64-linux-gnu/libp11-kit.so.0 (0x00007f3b9a2c5000)
| libtasn1.so.6 => /lib/x86_64-linux-gnu/libtasn1.so.6 (0x00007f3b9ab28000)
| libffi.so.8 => /lib/x86_64-linux-gnu/libffi.so.8 (0x00007f3b9ba66000)
| #################################################################################################
| Checking Amazon Cloud instance ID... Not found
| Cannot find license.dat file /home/toddmtz/TeraChem-230817/license.dat
| TRYING THE NETWORK LICENSE...
| Cannot find license.key file /home/toddmtz/TeraChem-230817/license.key
| *************************** WARNING ******************************
| * Running in Demo mode. *
| * *
| * You are using the demo version of TeraChem. Commercial users *
| * may only use this software for evaluation purposes and are *
| * not licensed to use the results for any other business purpose.*
| * Use of TeraChem in demo mode is only permitted for *
| * noncommercial purposes. *
| ******************************************************************
-----------------------------------
Processed Input file:
basis 6-31g
coordinates caffeine.xyz
charge 0
method rhf
dftd no
run energy
-----------------------------------
Jobname: caffeine
Scratch data will be generated
Scratch directory: ./scr.caffeine
| Random number seed: 1609991004
XYZ coordinates caffeine.xyz
Molden File Output: ./scr.caffeine/caffeine.molden
Using basis set: 6-31g
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
DFT Functional requested: hf
Method: Hartree-Fock
Wavefunction: RESTRICTED
Initial guess generated by maximum overlap
********************************************
***** SINGLE POINT ENERGY CALCULATIONS *****
********************************************
Starting TensorBox...
| TeraChem will select linear algebra engine
| Using cuSolver for matrix diagonalization
| using 1 out of 1 CUDA devices
| Device 0: NVIDIA GeForce RTX 3090, 24251MB, CC 8.6 -- CPU THREAD 0
| -------------------------------------------------------------------
| CPU Memory Available: 16068.38 MegaWords
| GPU Memory Available: 2775.45 MegaWords
| Maximum recommended basis set size: 19400 basis functions
| (limited by GPU memory)
| -------------------------------------------------------------------
| Initialize GPUBox with 128 MW of memory
Basis set: 6-31g
Total atoms: 24
Total charge: 0
Total electrons: 102 (51-alpha, 51-beta)
Number electrons modeled by ECPs: 0
Total orbitals: 146
Total AO shells: 90 (62 S-shells; 28 P-shells; 0 D-shells; 0 F-shells; 0 G-shells)
Spin multiplicity: 1
Nuclear repulsion energy (QM atoms): 933.356431723821 a.u.
*** Start SCF Iterations ***
Iter DIIS Error Energy change Energy Time(s)
------------------------------------------------------------------------
| Purifying guess...
| Purification run on CPU (double precision) using TC2 purification.
| Density matrix purification finished after a total of 0 matrix multiplies
| THRESPDP set to 1.00e+00
| 1 0.4043652722 -672.1012534627 -672.1012534627 0.02
| 2 0.2909021966 -3.0669357583 -675.1681892210 0.02
| 3 0.1283241540 -0.7029511828 -675.8711404038 0.02
| 4 0.0292821326 -0.1303872236 -676.0015276274 0.02
| 5 0.0093170823 -0.0119835983 -676.0135112257 0.02
| 6 0.0064218821 -0.0016419672 -676.0151531929 0.02
| 7 0.0018119004 -0.0004989723 -676.0156521653 0.02
| THRESPDP set to 3.59e-03
| 8 0.0011550176 -0.0000215290 -676.0156736942 0.03
| 9 0.0002746119 -0.0000111659 -676.0156848601 0.02
| 10 0.0001343593 -0.0000018674 -676.0156867275 0.02
| 11 0.0000427073 -0.0000003216 -676.0156870491 0.03
| 12 0.0000128029 +0.0000000423 -676.0156870068 0.03
------------------------------------------------------------------------
FINAL ENERGY: -676.0156870068 a.u.
HOMO-LUMO GAP: 11.607 eV
CENTER OF MASS: {0.008017, 0.006143, 0.000066} ANGS
DIPOLE MOMENT: {4.454342, -0.893113, 0.000027} (|D| = 4.542996) DEBYE
Writing out molden info
Running Mulliken population analysis...
| Total processing time: 0.28 sec
| Job finished: Sat Aug 19 12:23:23 2023