Use device 0 as 0th gpu Startfile from command line: start.valinomycin.blyp *********************************************************** * TeraChem v1.99-Dev * * Hg Version: a4fef561d31d * * Development Version * * Compiled without textures * * 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 Mon Sep 4 09:23:32 PDT 2017 * * Supported architectures: sm_20 sm_30 sm_50 sm_60 * * Cuda compilation tools, release 8.0, V8.0.44 * *********************************************************** Job started Mon Sep 4 16:09:01 2017 On fire-14-00 (available memory: 597863 MB) ######################################### RUNTIME INFO ########################################## /home/toddmtz/production.latest/build/bin/terachem -g0 start.valinomycin.blyp NVRM version: NVIDIA UNIX x86_64 Kernel Module 384.27 Sun May 21 00:39:55 PDT 2017 GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-11) (GCC) linux-vdso.so.1 => (0x00007ffc91d19000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007f570783f000) libintbox.so.1 => /home/toddmtz/production.latest/build/lib/libintbox.so.1 (0x00007f56e78ee000) libthcbox.so.1 => /home/toddmtz/production.latest/build/lib/libthcbox.so.1 (0x00007f56e5caf000) libgridbox.so.1 => /home/toddmtz/production.latest/build/lib/libgridbox.so.1 (0x00007f56e57c1000) libdftbox.so.1 => /home/toddmtz/production.latest/build/lib/libdftbox.so.1 (0x00007f56e54ab000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007f56e4690000) libcudart.so.8.0 => /home/toddmtz/production.latest/build/lib/libcudart.so.8.0 (0x00007f56e442a000) libcublas.so.8.0 => /home/toddmtz/production.latest/build/lib/libcublas.so.8.0 (0x00007f56e1a79000) libcufft.so.8.0 => /home/toddmtz/production.latest/build/lib/libcufft.so.8.0 (0x00007f56d8c2b000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007f56d8841000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007f56d85d2000) libm.so.6 => /usr/lib64/libm.so.6 (0x00007f56d82d0000) libcilkrts.so.5 => /home/toddmtz/production.latest/build/lib/libcilkrts.so.5 (0x00007f56d808f000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007f56d7d85000) libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007f56d7b6f000) libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00007f56d7953000) libdl.so.2 => /usr/lib64/libdl.so.2 (0x00007f56d774e000) libc.so.6 => /usr/lib64/libc.so.6 (0x00007f56d738d000) /lib64/ld-linux-x86-64.so.2 (0x00007f5707aba000) libidn.so.11 => /usr/lib64/libidn.so.11 (0x00007f56d715a000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007f56d6f2f000) libssl3.so => /usr/lib64/libssl3.so (0x00007f56d6ce3000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007f56d6abc000) libnss3.so => /usr/lib64/libnss3.so (0x00007f56d6791000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007f56d6564000) libplds4.so => /usr/lib64/libplds4.so (0x00007f56d6360000) libplc4.so => /usr/lib64/libplc4.so (0x00007f56d615a000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007f56d5f1c000) libgssapi_krb5.so.2 => /usr/lib64/libgssapi_krb5.so.2 (0x00007f56d5cce000) libkrb5.so.3 => /usr/lib64/libkrb5.so.3 (0x00007f56d59e6000) libk5crypto.so.3 => /usr/lib64/libk5crypto.so.3 (0x00007f56d57b4000) libcom_err.so.2 => /usr/lib64/libcom_err.so.2 (0x00007f56d55b0000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007f56d53a0000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007f56d514d000) libz.so.1 => /usr/lib64/libz.so.1 (0x00007f56d4f37000) librt.so.1 => /usr/lib64/librt.so.1 (0x00007f56d4d2e000) libnvidia-fatbinaryloader.so.384.27 => /usr/lib64/libnvidia-fatbinaryloader.so.384.27 (0x00007f56d4adc000) libkrb5support.so.0 => /usr/lib64/libkrb5support.so.0 (0x00007f56d48cc000) libkeyutils.so.1 => /usr/lib64/libkeyutils.so.1 (0x00007f56d46c8000) libresolv.so.2 => /usr/lib64/libresolv.so.2 (0x00007f56d44ad000) libsasl2.so.3 => /usr/lib64/libsasl2.so.3 (0x00007f56d4290000) libselinux.so.1 => /usr/lib64/libselinux.so.1 (0x00007f56d4068000) libcrypt.so.1 => /usr/lib64/libcrypt.so.1 (0x00007f56d3e31000) libpcre.so.1 => /usr/lib64/libpcre.so.1 (0x00007f56d3bd0000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007f56d39cc000) ################################################################################################# Cannot find license.dat file in the TeraChem installation directory /home/toddmtz/production.latest/build TRYING THE NETWORK LICENSE... Connecting to license server '54.208.252.40' port '8877'... Connected! Checking your license... ************************************************************** Greetings, Martinez Group! You have 1000 licenses in total IN USE: 36 AVAILABLE: 964 ************************************************************** Scratch directory: ./scr Random number seed: 1028152388 XYZ coordinates valinomycin.xyz Molden File Output: ./scr/valinomycin.molden Using basis set: 6-31gs Spin multiplicity: 1 DIIS will use up to 10 vectors. 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 DFT Functional requested: blyp Method: BLYP Becke 1988 exchange functional: 1.0 Lee-Yang-Parr correlation functional: 1.0 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 using 1 out of 10 CUDA devices Device 0: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- CPU THREAD 0 Device 1: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 2: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 3: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 4: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 5: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 6: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 7: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 8: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 9: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE ------------------------------------------------------------------- Compiled with MAGMA support. MAGMA parameters: Matrices larger than 1000 square will be treated with MAGMA (Change by setting the MagmaMinN environment variable) Magma will use 1 out of 1 GPUs (Change by setting the MagmaNGPUs environment variable) ------------------------------------------------------------------- CPU Memory Available: 96717.88 MegaWords GPU Memory Available: 1140.55 MegaWords Maximum recommended basis set size: 12200 basis functions (limited by GPU memory) ------------------------------------------------------------------- Using d-functions. Configuring GPUs accordingly. 0: CUBLAS initialized, available GPU memory: 8266MB Basis set: 6-31gs Total atoms: 168 Total charge: 0 Total electrons: 600 (300-alpha, 300-beta) Number electrons modeled by ECPs: 0 Total orbitals: 1350 Total AO shells: 648 (414 S-shells; 156 P-shells; 78 D-shells; 0 F-shells; 0 G-shells) Spin multiplicity: 1 Nuclear repulsion energy (QM atoms): 16601.826576391413 a.u. Guess time: 0.237 Setting up the DFT grid... time to set the grid = 0.29 s DFT grid points: 153940 (916 points/atom) Setting up the DFT grid... time to set the grid = 0.66 s DFT grid points: 430109 (2560 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy J K LA DFT Energy Time(s) ------------------------------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 2.33e-14 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 1 <<< 1 0.2680450964 -3766.7583986867 599.9924118598 -504.2827485139 0.72 0.00 0.68 1.37 -3766.7583986867 3.07 >>> SWITCHING TO GRID 0 <<< 2 0.4302325876 +17.7380681655 599.9980483096 -541.8302847919 0.73 0.00 0.68 0.64 -3749.0203305212 2.06 3 0.3486054443 -31.0106563984 600.0050368806 -532.7957734515 0.77 0.00 0.62 0.65 -3780.0309869196 2.04 4 0.0756823878 -11.4133230432 600.0054205356 -524.8526430242 0.67 0.00 0.66 0.65 -3791.4443099628 1.99 5 0.1116732636 +0.3553755575 600.0077518622 -523.4713265027 0.65 0.00 0.67 0.68 -3791.0889344053 2.01 6 0.0431216051 -1.1555585567 600.0052837734 -525.2361352912 0.61 0.00 0.75 0.66 -3792.2444929621 2.03 7 0.0189544982 -0.0961856329 600.0058188208 -525.2829244758 0.60 0.00 0.76 0.69 -3792.3406785950 2.06 8 0.0028980320 -0.0270636095 600.0057922682 -524.9074199536 0.52 0.00 0.75 0.68 -3792.3677422045 1.96 THRESPDP set to 2.81e-04 >>> SWITCHING TO GRID 1 <<< 9 0.0056028180 -0.0032759665 599.9946459875 -524.9588107249 0.93 0.00 0.76 2.78 -3792.3710181710 4.48 10 0.0006814192 -0.0009062587 599.9946626201 -524.9826446350 0.47 0.00 0.76 2.79 -3792.3719244297 4.02 11 0.0006357279 -0.0000972459 599.9946837673 -524.9841350297 0.42 0.00 0.66 2.77 -3792.3720216755 3.86 12 0.0003358055 -0.0000161107 599.9947048750 -524.9838272603 0.42 0.00 0.77 2.84 -3792.3720377862 4.03 13 0.0002937127 -0.0000151025 599.9947103201 -524.9864773000 0.39 0.00 0.74 2.78 -3792.3720528887 3.92 14 0.0000636904 -0.0000085079 599.9947096533 -524.9863346345 0.36 0.00 0.66 2.73 -3792.3720613966 3.75 15 0.0000170904 +0.0000001530 599.9947091540 -524.9862942046 0.31 0.00 0.22 2.77 -3792.3720612436 3.30 ------------------------------------------------------------------------------------------------------------------------------- FINAL ENERGY: -3792.3720612436 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.073443, 2.298667, -0.901763} (|D| = 2.692457) DEBYE Running Mulliken population analysis... Gradient: K elapsed time: 0.00 sec Gradient: 1E elapsed time: 0.13 sec Gradient: 1E(ECP) elapsed time: 0.00 sec Gradient: NUC elapsed time: 0.00 sec Gradient: CL elapsed time: 1.38 sec Gradient (XC): Time to pack points: 0.04 sec Gradient (XC): Time to compute density: 0.81 sec Gradient (XC): Time to compute functional: 0.09 sec Gradient (XC): Time to compute grid gradient: 1.11 sec Gradient (XC): Time to repack points: 0.03 sec GPU Memory: 8150 Mb Gradient (XC): Time to compute gradient: 2.82 sec Gradient: XC elapsed time: 4.91 sec Writing out molden info Gradient units are Hartree/Bohr --------------------------------------------------- dE/dX dE/dY dE/dZ -0.0123572325 0.0063825535 -0.0171209727 0.0190066617 0.0609498009 0.0150761180 0.0001931789 0.0063111917 0.0008455332 -0.0208142758 -0.0604356101 -0.0258713332 0.0865624428 0.0164042533 0.0239598080 -0.0394014222 0.0193293674 0.0644445177 0.0032210128 0.0160697562 0.0016492976 0.0118496215 -0.0210292659 -0.0165304758 -0.0358015263 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-0.0602104672 -0.0776275555 -0.0329736274 -0.0145915218 -0.0065167064 0.0452927360 0.0719284814 -0.0765894231 -0.0387696777 -0.0132731051 0.0554496749 -0.0612789858 0.0152027263 0.0608840914 0.0273569906 0.0508256090 -0.0404708849 0.0462856921 0.0640497322 -0.0523327164 -0.0600860235 0.0366451960 -0.0519679300 0.0633473285 -0.0301732699 0.0347562949 -0.0395366401 -0.0677869664 -0.0518657387 -0.0557139487 0.0363890503 0.0500052190 -0.0408568563 -0.0550742104 0.0510138825 0.0307750908 0.0607993412 --------------------------------------------------- Net gradient: -3.958602e-10 -1.975977e-10 1.489515e-10 Net torque: 7.663439e-03 -5.568137e-04 -6.122406e-03 Total processing time: 53.85 sec Job finished: Mon Sep 4 16:10:08 2017