Task 38602090

Name TYK2_A06_A01_r0_1-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND5088_0
Workunit 31556555
Created 9 Apr 2026, 21:12:34 UTC
Sent 9 Apr 2026, 21:12:45 UTC
Report deadline 14 Apr 2026, 21:12:45 UTC
Received 10 Apr 2026, 2:53:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 2 hours 52 min 40 sec
CPU time 2 hours 45 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.56 MB
Peak swap size 13.19 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:48:39 (109584): wrapper (7.9.26016): starting
18:48:39 (109584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
18:48:40 (109584): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:48:40 (109584): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\24\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\24\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:40:27 (109584): C:/Windows/system32/cmd.exe exited; CPU time 9916.281250
21:40:27 (109584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 217397851 bytes.
Dumping objects ->
{3835491} normal block at 0x00000121376F68F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x00000121376F67A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x00000121376F66C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x00000121376F69D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x00000121376F6650, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x00000121393F6810, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835403} normal block at 0x00000121376EEAB0, 8 bytes long.
 Data: <  i7!   > 00 00 69 37 21 01 00 00 
{3833963} normal block at 0x00000121376EED30, 8 bytes long.
 Data: <0kH9!   > 30 6B 48 39 21 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000121376E2880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000121376E2FE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000121376F71D0, 16 bytes long.
 Data: <H o7!           > 48 81 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000121376F7680, 16 bytes long.
 Data: <  o7!           > 20 81 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000121376F1410, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000121376F7A40, 16 bytes long.
 Data: <&#248; o7!           > F8 80 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000121376F74F0, 16 bytes long.
 Data: <&#208; o7!           > D0 80 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000121376F7180, 16 bytes long.
 Data: <&#168; o7!           > A8 80 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000121376F79F0, 16 bytes long.
 Data: <  o7!           > 80 80 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000121376F6AB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000121376F7310, 16 bytes long.
 Data: <&#232;do7!           > E8 64 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000121376F1290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000121376F7130, 16 bytes long.
 Data: <&#192;do7!           > C0 64 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000121376F7D60, 16 bytes long.
 Data: < do7!           > 98 64 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000121376F6F50, 16 bytes long.
 Data: <pdo7!           > 70 64 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000121376F70E0, 16 bytes long.
 Data: <Hdo7!           > 48 64 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000121376F79A0, 16 bytes long.
 Data: < do7!           > 20 64 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000121376F7040, 16 bytes long.
 Data: <&#248;co7!           > F8 63 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000121376F0930, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000121376F7950, 16 bytes long.
 Data: <&#208;co7!           > D0 63 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000121376F63D0, 320 bytes long.
 Data: <Pyo7!   0	o7!   > 50 79 6F 37 21 01 00 00 30 09 6F 37 21 01 00 00 
{277} normal block at 0x00000121376F7DB0, 16 bytes long.
 Data: <` o7!           > 60 80 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000121376F77C0, 16 bytes long.
 Data: <8 o7!           > 38 80 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000121376F0B70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000121376F7810, 16 bytes long.
 Data: <  o7!           > 10 80 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000121376F0AB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000121376F7400, 16 bytes long.
 Data: <X o7!           > 58 7F 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000121376F7AE0, 16 bytes long.
 Data: <0 o7!           > 30 7F 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000121376F7720, 16 bytes long.
 Data: <  o7!           > 08 7F 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000121376F7590, 16 bytes long.
 Data: <&#224;~o7!           > E0 7E 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000121376F6FF0, 16 bytes long.
 Data: <&#184;~o7!           > B8 7E 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000121376F7C20, 16 bytes long.
 Data: < ~o7!           > 90 7E 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000121376F7A90, 16 bytes long.
 Data: < ho7!           > 10 68 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000121376F6810, 40 bytes long.
 Data: < zo7!    h?9!   > 90 7A 6F 37 21 01 00 00 10 68 3F 39 21 01 00 00 
{263} normal block at 0x00000121376F7630, 16 bytes long.
 Data: <p~o7!           > 70 7E 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000121376F74A0, 16 bytes long.
 Data: <H~o7!           > 48 7E 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000121376F0E10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000121376F75E0, 16 bytes long.
 Data: < ~o7!           > 20 7E 6F 37 21 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000121376F7E20, 992 bytes long.
 Data: <&#224;uo7!     o7!   > E0 75 6F 37 21 01 00 00 10 0E 6F 37 21 01 00 00 
{95} normal block at 0x00000121376F0B10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000121376EECE0, 16 bytes long.
 Data: < &#221;m7!           > 10 DD 6D 37 21 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000121376DDD10, 40 bytes long.
 Data: <&#224;&#236;n7!     o7!   > E0 EC 6E 37 21 01 00 00 10 0B 6F 37 21 01 00 00 
{72} normal block at 0x00000121376EEB00, 16 bytes long.
 Data: < &#234;Sn&#246;           > 80 EA 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000121376EF2D0, 16 bytes long.
 Data: <@&#233;Sn&#246;           > 40 E9 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000121376EF190, 16 bytes long.
 Data: <&#248;WPn&#246;           > F8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000121376EE7E0, 16 bytes long.
 Data: <&#216;WPn&#246;           > D8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000121376EF280, 16 bytes long.
 Data: <P Pn&#246;           > 50 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000121376EEB50, 16 bytes long.
 Data: <0 Pn&#246;           > 30 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000121376EF0F0, 16 bytes long.
 Data: <&#224; Pn&#246;           > E0 02 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000121376EF0A0, 16 bytes long.
 Data: <  Pn&#246;           > 10 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000121376EEE20, 16 bytes long.
 Data: <p Pn&#246;           > 70 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000121376EEBF0, 16 bytes long.
 Data: < &#192;Nn&#246;           > 18 C0 4E 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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