Task 38605956

Name TYK2_A06_A07_r0_1-QUICO_ATM_OpenFF_TYK2-0-6-RND3379_0
Workunit 31559768
Created 14 Apr 2026, 7:37:11 UTC
Sent 14 Apr 2026, 7:37:17 UTC
Report deadline 19 Apr 2026, 7:37:17 UTC
Received 14 Apr 2026, 23:43:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 4 hours 56 min 21 sec
CPU time 4 hours 56 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.16 MB
Peak swap size 13.03 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:11:56 (2784): wrapper (7.9.26016): starting
20:11:56 (2784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
20:11:58 (2784): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:11:58 (2784): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
01:40:29 (2784): C:/Windows/system32/cmd.exe exited; CPU time 17781.250000
01:40:29 (2784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 661020125 bytes.
Dumping objects ->
{3835556} normal block at 0x00000287559F4980, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x00000287578108C0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x0000028757811D60, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x0000028757811880, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x0000028757810AA0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x00000287559F4DE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x0000028755A59B70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835467} normal block at 0x00000287559EDBB0, 8 bytes long.
 Data: <  &#155;U&#135;   > 00 00 9B 55 87 02 00 00 
{3834691} normal block at 0x0000028755A59C40, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000287559ED2F0, 8 bytes long.
 Data: <0&#215; U&#135;   > 30 D7 9D 55 87 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000287559E0EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000287559E1A60, 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 0x00000287559F5DD0, 16 bytes long.
 Data: <&#184;f&#159;U&#135;           > B8 66 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000287559F5D80, 16 bytes long.
 Data: < f&#159;U&#135;           > 90 66 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000287559F17A0, 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 0x00000287559F5EC0, 16 bytes long.
 Data: <hf&#159;U&#135;           > 68 66 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000287559F5D30, 16 bytes long.
 Data: <@f&#159;U&#135;           > 40 66 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000287559F53D0, 16 bytes long.
 Data: < f&#159;U&#135;           > 18 66 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000287559F5790, 16 bytes long.
 Data: <&#240;e&#159;U&#135;           > F0 65 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000287559F4AD0, 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 0x00000287559F5CE0, 16 bytes long.
 Data: <h &#158;U&#135;           > 68 07 9E 55 87 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000287559F1320, 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 0x00000287559F60F0, 16 bytes long.
 Data: <@ &#158;U&#135;           > 40 07 9E 55 87 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000287559F5560, 16 bytes long.
 Data: <  &#158;U&#135;           > 18 07 9E 55 87 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000287559F5C90, 16 bytes long.
 Data: <&#240; &#158;U&#135;           > F0 06 9E 55 87 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000287559F5F60, 16 bytes long.
 Data: <&#200; &#158;U&#135;           > C8 06 9E 55 87 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000287559F5C40, 16 bytes long.
 Data: <&#160; &#158;U&#135;           > A0 06 9E 55 87 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000287559F5BF0, 16 bytes long.
 Data: <x &#158;U&#135;           > 78 06 9E 55 87 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000287559F0A80, 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 0x00000287559F5510, 16 bytes long.
 Data: <P &#158;U&#135;           > 50 06 9E 55 87 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000287559E0650, 320 bytes long.
 Data: < U&#159;U&#135;     &#159;U&#135;   > 10 55 9F 55 87 02 00 00 80 0A 9F 55 87 02 00 00 
{277} normal block at 0x00000287559F6320, 16 bytes long.
 Data: <&#208;e&#159;U&#135;           > D0 65 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000287559F5920, 16 bytes long.
 Data: <&#168;e&#159;U&#135;           > A8 65 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000287559F0E40, 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 0x00000287559F58D0, 16 bytes long.
 Data: < e&#159;U&#135;           > 80 65 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000287559F0900, 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 0x00000287559F6140, 16 bytes long.
 Data: <&#200;d&#159;U&#135;           > C8 64 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000287559F5880, 16 bytes long.
 Data: <&#160;d&#159;U&#135;           > A0 64 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000287559F5420, 16 bytes long.
 Data: <xd&#159;U&#135;           > 78 64 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000287559F5A10, 16 bytes long.
 Data: <Pd&#159;U&#135;           > 50 64 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000287559F59C0, 16 bytes long.
 Data: <(d&#159;U&#135;           > 28 64 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000287559F5BA0, 16 bytes long.
 Data: < d&#159;U&#135;           > 00 64 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000287559F5B00, 16 bytes long.
 Data: <&#160;H&#159;U&#135;           > A0 48 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000287559F48A0, 40 bytes long.
 Data: < [&#159;U&#135;   &#224;M&#159;U&#135;   > 00 5B 9F 55 87 02 00 00 E0 4D 9F 55 87 02 00 00 
{263} normal block at 0x00000287559F6280, 16 bytes long.
 Data: <&#224;c&#159;U&#135;           > E0 63 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000287559F5A60, 16 bytes long.
 Data: <&#184;c&#159;U&#135;           > B8 63 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000287559F1620, 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 0x00000287559F5B50, 16 bytes long.
 Data: < c&#159;U&#135;           > 90 63 9F 55 87 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000287559F6390, 992 bytes long.
 Data: <P[&#159;U&#135;     &#159;U&#135;   > 50 5B 9F 55 87 02 00 00 20 16 9F 55 87 02 00 00 
{95} normal block at 0x00000287559F1020, 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 0x00000287559ED340, 16 bytes long.
 Data: <&#160;&#198; U&#135;           > A0 C6 9D 55 87 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000287559DC6A0, 40 bytes long.
 Data: <@&#211;&#158;U&#135;     &#159;U&#135;   > 40 D3 9E 55 87 02 00 00 20 10 9F 55 87 02 00 00 
{72} normal block at 0x00000287559ED8E0, 16 bytes long.
 Data: < &#234;&#142;&#139;&#246;           > 80 EA 8E 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000287559ED840, 16 bytes long.
 Data: <@&#233;&#142;&#139;&#246;           > 40 E9 8E 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000287559ED750, 16 bytes long.
 Data: <&#248;W&#139;&#139;&#246;           > F8 57 8B 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000287559EDB60, 16 bytes long.
 Data: <&#216;W&#139;&#139;&#246;           > D8 57 8B 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000287559ED700, 16 bytes long.
 Data: <P &#139;&#139;&#246;           > 50 04 8B 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000287559ED570, 16 bytes long.
 Data: <0 &#139;&#139;&#246;           > 30 04 8B 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000287559ECFD0, 16 bytes long.
 Data: <&#224; &#139;&#139;&#246;           > E0 02 8B 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000287559ED890, 16 bytes long.
 Data: <  &#139;&#139;&#246;           > 10 04 8B 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000287559EDAC0, 16 bytes long.
 Data: <p &#139;&#139;&#246;           > 70 04 8B 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000287559ED660, 16 bytes long.
 Data: < &#192;&#137;&#139;&#246;           > 18 C0 89 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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