Task 38609777

Name TYK2_A06_A07_r0_3-QUICO_ATM_OpenFF_TYK2-1-6-RND7024_0
Workunit 31562779
Created 15 Apr 2026, 2:52:28 UTC
Sent 15 Apr 2026, 2:52:33 UTC
Report deadline 20 Apr 2026, 2:52:33 UTC
Received 15 Apr 2026, 10:32:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618419
Run time 7 hours 30 min 49 sec
CPU time 7 hours 3 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,469.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.78 MB
Peak swap size 5.28 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:04:50 (13868): wrapper (7.9.26016): starting
22:04:50 (13868): 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
22:04:53 (13868): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:04:53 (13868): 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\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:\ProgramData\BOINC\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
05:32:21 (13868): C:/Windows/system32/cmd.exe exited; CPU time 25387.921875
05:32:21 (13868): 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: 484993233 bytes.
Dumping objects ->
{3835513} normal block at 0x0000028B8F604530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x0000028B8D925110, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x0000028B8D925030, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x0000028B8D924F50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000028B8D924EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x0000028B8F5A4F20, 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) : {3835425} normal block at 0x0000028B8D91DD40, 8 bytes long.
 Data: <  &#197; &#139;   > 00 00 C5 8D 8B 02 00 00 
{3833961} normal block at 0x0000028B8D91DC00, 8 bytes long.
 Data: <P&#217;  &#139;   > 50 D9 90 8D 8B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000028B8D911740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028B8D911FE0, 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 0x0000028B8D9260F0, 16 bytes long.
 Data: <&#248;l&#146; &#139;           > F8 6C 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028B8D925B00, 16 bytes long.
 Data: <&#208;l&#146; &#139;           > D0 6C 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028B8D920580, 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 0x0000028B8D925BF0, 16 bytes long.
 Data: <&#168;l&#146; &#139;           > A8 6C 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028B8D926370, 16 bytes long.
 Data: < l&#146; &#139;           > 80 6C 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028B8D925CE0, 16 bytes long.
 Data: <Xl&#146; &#139;           > 58 6C 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028B8D925AB0, 16 bytes long.
 Data: <0l&#146; &#139;           > 30 6C 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028B8D925420, 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 0x0000028B8D9264B0, 16 bytes long.
 Data: <&#168;&#244;  &#139;           > A8 F4 90 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028B8D91FC80, 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 0x0000028B8D926410, 16 bytes long.
 Data: < &#244;  &#139;           > 80 F4 90 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028B8D925C90, 16 bytes long.
 Data: <X&#244;  &#139;           > 58 F4 90 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028B8D926550, 16 bytes long.
 Data: <0&#244;  &#139;           > 30 F4 90 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028B8D925D30, 16 bytes long.
 Data: < &#244;  &#139;           > 08 F4 90 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028B8D925A10, 16 bytes long.
 Data: <&#224;&#243;  &#139;           > E0 F3 90 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028B8D926230, 16 bytes long.
 Data: <&#184;&#243;  &#139;           > B8 F3 90 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028B8D91FC20, 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 0x0000028B8D925E70, 16 bytes long.
 Data: < &#243;  &#139;           > 90 F3 90 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028B8D90F390, 320 bytes long.
 Data: <p^&#146; &#139;    &#252;&#145; &#139;   > 70 5E 92 8D 8B 02 00 00 20 FC 91 8D 8B 02 00 00 
{276} normal block at 0x0000028B8D926190, 16 bytes long.
 Data: < l&#146; &#139;           > 10 6C 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028B8D9265A0, 16 bytes long.
 Data: <&#232;k&#146; &#139;           > E8 6B 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028B8D91FEC0, 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 0x0000028B8D926780, 16 bytes long.
 Data: <&#192;k&#146; &#139;           > C0 6B 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028B8D920400, 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 0x0000028B8D9260A0, 16 bytes long.
 Data: < k&#146; &#139;           > 08 6B 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028B8D926870, 16 bytes long.
 Data: <&#224;j&#146; &#139;           > E0 6A 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028B8D925D80, 16 bytes long.
 Data: <&#184;j&#146; &#139;           > B8 6A 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028B8D926050, 16 bytes long.
 Data: < j&#146; &#139;           > 90 6A 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028B8D9262D0, 16 bytes long.
 Data: <hj&#146; &#139;           > 68 6A 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028B8D926640, 16 bytes long.
 Data: <@j&#146; &#139;           > 40 6A 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028B8D925F10, 16 bytes long.
 Data: <`R&#146; &#139;           > 60 52 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028B8D925260, 40 bytes long.
 Data: < _&#146; &#139;    OZ &#139;   > 10 5F 92 8D 8B 02 00 00 20 4F 5A 8F 8B 02 00 00 
{262} normal block at 0x0000028B8D926460, 16 bytes long.
 Data: < j&#146; &#139;           > 20 6A 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028B8D926000, 16 bytes long.
 Data: <&#248;i&#146; &#139;           > F8 69 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028B8D91FE00, 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 0x0000028B8D925EC0, 16 bytes long.
 Data: <&#208;i&#146; &#139;           > D0 69 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028B8D9269D0, 992 bytes long.
 Data: <&#192;^&#146; &#139;    &#254;&#145; &#139;   > C0 5E 92 8D 8B 02 00 00 00 FE 91 8D 8B 02 00 00 
{94} normal block at 0x0000028B8D91FD40, 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 0x0000028B8D91DE80, 16 bytes long.
 Data: <&#208; &#146; &#139;           > D0 0E 92 8D 8B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000028B8D920ED0, 40 bytes long.
 Data: < &#222;&#145; &#139;   @&#253;&#145; &#139;   > 80 DE 91 8D 8B 02 00 00 40 FD 91 8D 8B 02 00 00 
{71} normal block at 0x0000028B8D91E1A0, 16 bytes long.
 Data: < &#234;n&#168;&#246;           > 80 EA 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028B8D91E060, 16 bytes long.
 Data: <@&#233;n&#168;&#246;           > 40 E9 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028B8D91D3E0, 16 bytes long.
 Data: <&#248;Wk&#168;&#246;           > F8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028B8D91E1F0, 16 bytes long.
 Data: <&#216;Wk&#168;&#246;           > D8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028B8D91D660, 16 bytes long.
 Data: <P k&#168;&#246;           > 50 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028B8D91D9D0, 16 bytes long.
 Data: <0 k&#168;&#246;           > 30 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028B8D91D4D0, 16 bytes long.
 Data: <&#224; k&#168;&#246;           > E0 02 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028B8D91DCF0, 16 bytes long.
 Data: <  k&#168;&#246;           > 10 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028B8D91D890, 16 bytes long.
 Data: <p k&#168;&#246;           > 70 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028B8D91DBB0, 16 bytes long.
 Data: < &#192;i&#168;&#246;           > 18 C0 69 A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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