Task 38613588

Name TYK2_A15_A13_r0_4-QUICO_ATM_OpenFF_TYK2-4-6-RND3707_1
Workunit 31565075
Created 16 Apr 2026, 22:09:00 UTC
Sent 16 Apr 2026, 22:09:03 UTC
Report deadline 21 Apr 2026, 22:09:03 UTC
Received 17 Apr 2026, 4:15:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652042
Run time 3 hours 7 min 52 sec
CPU time 3 hours 7 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,074.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.87 MB
Peak swap size 13.16 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
18:09:04 (32048): wrapper (7.9.26016): starting
18:09:04 (32048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
18:09:06 (32048): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:09:06 (32048): 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\BOINC2\slots\0\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\BOINC2\slots\0\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
21:15:00 (32048): C:/Windows/system32/cmd.exe exited; CPU time 11272.734375
21:15:00 (32048): 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: 177229981 bytes.
Dumping objects ->
{3835650} normal block at 0x0000021718F66CA0, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x00000217171B3F30, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x00000217171B3EC0, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x00000217171B3D70, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x00000217171B3D00, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835575} normal block at 0x0000021718F74A60, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x00000217171AD610, 8 bytes long.
 Data: <  &#222;     > 00 00 DE 18 17 02 00 00 
{3833961} normal block at 0x00000217171AD840, 8 bytes long.
 Data: <&#224;&&#253;     > E0 26 FD 18 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000217171A1F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002171719EA10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000217171B5260, 16 bytes long.
 Data: <xX              > 78 58 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000217171B5120, 16 bytes long.
 Data: <PX              > 50 58 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000217171B1670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000217171B5210, 16 bytes long.
 Data: <(X              > 28 58 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000217171B4E50, 16 bytes long.
 Data: < X              > 00 58 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000217171B4DB0, 16 bytes long.
 Data: <&#216;W              > D8 57 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000217171B4C70, 16 bytes long.
 Data: <&#176;W              > B0 57 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000217171B3AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000217171B45E0, 16 bytes long.
 Data: <                > 98 15 1A 17 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000217171B08F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000217171B4630, 16 bytes long.
 Data: <p               > 70 15 1A 17 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000217171B4F40, 16 bytes long.
 Data: <H               > 48 15 1A 17 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000217171B53A0, 16 bytes long.
 Data: <                > 20 15 1A 17 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000217171B5440, 16 bytes long.
 Data: <&#248;               > F8 14 1A 17 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000217171B5030, 16 bytes long.
 Data: <&#208;               > D0 14 1A 17 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000217171B4D60, 16 bytes long.
 Data: <&#168;               > A8 14 1A 17 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000217171B0AD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000217171B4C20, 16 bytes long.
 Data: <                > 80 14 1A 17 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000217171A1480, 320 bytes long.
 Data: < L      &#208;       > 20 4C 1B 17 17 02 00 00 D0 0A 1B 17 17 02 00 00 
{276} normal block at 0x00000217171B4860, 16 bytes long.
 Data: < W              > 90 57 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000217171B4E00, 16 bytes long.
 Data: <hW              > 68 57 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000217171B1370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000217171B4AE0, 16 bytes long.
 Data: <@W              > 40 57 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000217171B1190, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000217171B50D0, 16 bytes long.
 Data: < V              > 88 56 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000217171B4BD0, 16 bytes long.
 Data: <`V              > 60 56 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000217171B53F0, 16 bytes long.
 Data: <8V              > 38 56 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000217171B4A90, 16 bytes long.
 Data: < V              > 10 56 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000217171B51C0, 16 bytes long.
 Data: <&#232;U              > E8 55 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000217171B5350, 16 bytes long.
 Data: <&#192;U              > C0 55 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000217171B4900, 16 bytes long.
 Data: < <              > 20 3C 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000217171B3C20, 40 bytes long.
 Data: < I      `J&#247;     > 00 49 1B 17 17 02 00 00 60 4A F7 18 17 02 00 00 
{262} normal block at 0x00000217171B4FE0, 16 bytes long.
 Data: <&#160;U              > A0 55 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000217171B4B30, 16 bytes long.
 Data: <xU              > 78 55 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000217171B0E90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000217171B48B0, 16 bytes long.
 Data: <PU              > 50 55 1B 17 17 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000217171B5550, 992 bytes long.
 Data: <&#176;H              > B0 48 1B 17 17 02 00 00 90 0E 1B 17 17 02 00 00 
{94} normal block at 0x00000217171B1490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000217171AD110, 16 bytes long.
 Data: < &#255;              > 00 FF 19 17 17 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002171719FF00, 40 bytes long.
 Data: < &#209;              > 10 D1 1A 17 17 02 00 00 90 14 1B 17 17 02 00 00 
{71} normal block at 0x00000217171ADD40, 16 bytes long.
 Data: < &#234;&#139;&#134;&#247;           > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000217171AD390, 16 bytes long.
 Data: <@&#233;&#139;&#134;&#247;           > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000217171AD070, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000217171AD020, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000217171AD1B0, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000217171ADCF0, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000217171ADA70, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000217171AD160, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000217171ADB10, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000217171ADBB0, 16 bytes long.
 Data: < &#192;&#134;&#134;&#247;           > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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