Task 38624092

Name TYK2_A15_A13_r0_3-QUICO_ATM_OpenFF_TYK2-5-6-RND8485_0
Workunit 31574595
Created 22 Apr 2026, 10:58:26 UTC
Sent 22 Apr 2026, 10:58:30 UTC
Report deadline 27 Apr 2026, 10:58:30 UTC
Received 22 Apr 2026, 15:31:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 4 hours 18 min 18 sec
CPU time 4 hours 18 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 659.48 MB
Peak swap size 9.95 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
12:59:41 (16508): wrapper (7.9.26016): starting
12:59:41 (16508): 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
12:59:42 (16508): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:59:42 (16508): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835561} normal block at 0x0000023DB6CEB5D0, 8 bytes long.
 Data: <    =   > 00 00 CA B6 3D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000023DB6CDDC10, 1080 bytes long.
 Data: < @              > D8 40 00 00 CD CD CD CD CC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023DB6CE13C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:18:35 (2116): wrapper (7.9.26016): starting
17:18:35 (2116): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:30:51 (2116): C:/Windows/system32/cmd.exe exited; CPU time 714.218750
17:30:51 (2116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 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: 12930321 bytes.
Dumping objects ->
{3850333} normal block at 0x000001D15D10E420, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850322} normal block at 0x000001D15D10E030, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850311} normal block at 0x000001D15B4054A0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3850300} normal block at 0x000001D15B405430, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850289} normal block at 0x000001D15B405190, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3850258} normal block at 0x000001D15D159E30, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850247} normal block at 0x000001D15D105470, 195 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) : {3850244} normal block at 0x000001D15B3FAD60, 8 bytes long.
 Data: <  :[&#209;   > 00 00 3A 5B D1 01 00 00 
{3849418} normal block at 0x000001D15D104670, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848640} normal block at 0x000001D15B3FACC0, 8 bytes long.
 Data: <&#224;Q ]&#209;   > E0 51 1B 5D D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D15B3F1470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D15B3F2BA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D15B405E50, 16 bytes long.
 Data: <&#168;o@[&#209;           > A8 6F 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D15B4062B0, 16 bytes long.
 Data: < o@[&#209;           > 80 6F 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D15B400650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D15B4066C0, 16 bytes long.
 Data: <Xo@[&#209;           > 58 6F 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D15B406760, 16 bytes long.
 Data: <0o@[&#209;           > 30 6F 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D15B405F90, 16 bytes long.
 Data: < o@[&#209;           > 08 6F 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D15B405DB0, 16 bytes long.
 Data: <&#224;n@[&#209;           > E0 6E 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D15B405200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D15B4064E0, 16 bytes long.
 Data: < &#242;>[&#209;           > 98 F2 3E 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D15B3FF930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D15B406580, 16 bytes long.
 Data: <p&#242;>[&#209;           > 70 F2 3E 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D15B406C10, 16 bytes long.
 Data: <H&#242;>[&#209;           > 48 F2 3E 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D15B4068A0, 16 bytes long.
 Data: < &#242;>[&#209;           > 20 F2 3E 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D15B406A30, 16 bytes long.
 Data: <&#248;&#241;>[&#209;           > F8 F1 3E 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D15B406260, 16 bytes long.
 Data: <&#208;&#241;>[&#209;           > D0 F1 3E 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D15B406120, 16 bytes long.
 Data: <&#168;&#241;>[&#209;           > A8 F1 3E 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D15B3FFD50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D15B406210, 16 bytes long.
 Data: < &#241;>[&#209;           > 80 F1 3E 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D15B3EF180, 320 bytes long.
 Data: < b@[&#209;   P&#253;?[&#209;   > 10 62 40 5B D1 01 00 00 50 FD 3F 5B D1 01 00 00 
{274} normal block at 0x000001D15B4068F0, 16 bytes long.
 Data: <&#192;n@[&#209;           > C0 6E 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D15B406080, 16 bytes long.
 Data: < n@[&#209;           > 98 6E 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D15B4004D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D15B406350, 16 bytes long.
 Data: <pn@[&#209;           > 70 6E 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D15B3FFE70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D15B4069E0, 16 bytes long.
 Data: <&#184;m@[&#209;           > B8 6D 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D15B406990, 16 bytes long.
 Data: < m@[&#209;           > 90 6D 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D15B405D10, 16 bytes long.
 Data: <hm@[&#209;           > 68 6D 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D15B406670, 16 bytes long.
 Data: <@m@[&#209;           > 40 6D 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D15B406940, 16 bytes long.
 Data: < m@[&#209;           > 18 6D 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D15B406710, 16 bytes long.
 Data: <&#240;l@[&#209;           > F0 6C 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D15B405D60, 16 bytes long.
 Data: < U@[&#209;           > 10 55 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D15B405510, 40 bytes long.
 Data: <`]@[&#209;   0&#158; ]&#209;   > 60 5D 40 5B D1 01 00 00 30 9E 15 5D D1 01 00 00 
{260} normal block at 0x000001D15B4065D0, 16 bytes long.
 Data: <&#208;l@[&#209;           > D0 6C 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D15B406B20, 16 bytes long.
 Data: <&#168;l@[&#209;           > A8 6C 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D15B3FFFF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D15B406BC0, 16 bytes long.
 Data: < l@[&#209;           > 80 6C 40 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D15B406C80, 992 bytes long.
 Data: <&#192;k@[&#209;   &#240;&#255;?[&#209;   > C0 6B 40 5B D1 01 00 00 F0 FF 3F 5B D1 01 00 00 
{92} normal block at 0x000001D15B400350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D15B3FB120, 16 bytes long.
 Data: <&#240; ?[&#209;           > F0 01 3F 5B D1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D15B3F01F0, 40 bytes long.
 Data: < &#177;?[&#209;   P @[&#209;   > 20 B1 3F 5B D1 01 00 00 50 03 40 5B D1 01 00 00 
{69} normal block at 0x000001D15B3FAF90, 16 bytes long.
 Data: < &#234;'&&#247;           > 80 EA 27 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D15B3FB8A0, 16 bytes long.
 Data: <@&#233;'&&#247;           > 40 E9 27 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D15B3FAB30, 16 bytes long.
 Data: <&#248;W$&&#247;           > F8 57 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D15B3FAF40, 16 bytes long.
 Data: <&#216;W$&&#247;           > D8 57 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D15B3FB710, 16 bytes long.
 Data: <P $&&#247;           > 50 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D15B3FAB80, 16 bytes long.
 Data: <0 $&&#247;           > 30 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D15B3FB3A0, 16 bytes long.
 Data: <&#224; $&&#247;           > E0 02 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D15B3FB760, 16 bytes long.
 Data: <  $&&#247;           > 10 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D15B3FABD0, 16 bytes long.
 Data: <p $&&#247;           > 70 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D15B3FB940, 16 bytes long.
 Data: < &#192;"&&#247;           > 18 C0 22 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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