Task 38610888

Name TYK2_A04_A14_r0_2-QUICO_ATM_OpenFF_TYK2-2-6-RND7416_1
Workunit 31562469
Created 15 Apr 2026, 13:55:04 UTC
Sent 15 Apr 2026, 13:55:19 UTC
Report deadline 20 Apr 2026, 13:55:19 UTC
Received 16 Apr 2026, 12:55:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 5 hours 31 min 39 sec
CPU time 5 hours 4 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,474.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.34 MB
Peak swap size 12.90 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:24:35 (13280): wrapper (7.9.26016): starting
03:24:35 (13280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
03:24:37 (13280): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:24:37 (13280): 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\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\BOINC\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
08:55:06 (13280): C:/Windows/system32/cmd.exe exited; CPU time 18283.234375
08:55:06 (13280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 343835411 bytes.
Dumping objects ->
{3835519} normal block at 0x000001ECE6EA38A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001ECE6EA3E50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x000001ECE6EA3C90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x000001ECE6EA3830, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000001ECE6EA37C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x000001ECE8B187D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835433} normal block at 0x000001ECE6EFCC10, 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) : {3835430} normal block at 0x000001ECE6E9D0E0, 8 bytes long.
 Data: <  &#226;&#230;&#236;   > 00 00 E2 E6 EC 01 00 00 
{3834684} normal block at 0x000001ECE6EFC8D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001ECE6E9D1D0, 8 bytes long.
 Data: <p&#214;&#232;&#230;&#236;   > 70 D6 E8 E6 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001ECE6E90BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ECE6E91B50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001ECE6EA4650, 16 bytes long.
 Data: <&#184;V&#234;&#230;&#236;           > B8 56 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ECE6EA52D0, 16 bytes long.
 Data: < V&#234;&#230;&#236;           > 90 56 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ECE6EA0C10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001ECE6EA4970, 16 bytes long.
 Data: <hV&#234;&#230;&#236;           > 68 56 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ECE6EA5230, 16 bytes long.
 Data: <@V&#234;&#230;&#236;           > 40 56 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ECE6EA4EC0, 16 bytes long.
 Data: < V&#234;&#230;&#236;           > 18 56 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ECE6EA5280, 16 bytes long.
 Data: <&#240;U&#234;&#230;&#236;           > F0 55 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ECE6EA3910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001ECE6EA4600, 16 bytes long.
 Data: <&#168; &#233;&#230;&#236;           > A8 06 E9 E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ECE6EA0FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001ECE6EA45B0, 16 bytes long.
 Data: <  &#233;&#230;&#236;           > 80 06 E9 E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ECE6EA5320, 16 bytes long.
 Data: <X &#233;&#230;&#236;           > 58 06 E9 E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ECE6EA4560, 16 bytes long.
 Data: <0 &#233;&#230;&#236;           > 30 06 E9 E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ECE6EA4920, 16 bytes long.
 Data: <  &#233;&#230;&#236;           > 08 06 E9 E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ECE6EA4790, 16 bytes long.
 Data: <&#224; &#233;&#230;&#236;           > E0 05 E9 E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ECE6EA50A0, 16 bytes long.
 Data: <&#184; &#233;&#230;&#236;           > B8 05 E9 E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ECE6EA15D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001ECE6EA4CE0, 16 bytes long.
 Data: <  &#233;&#230;&#236;           > 90 05 E9 E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ECE6E90590, 320 bytes long.
 Data: <&#224;L&#234;&#230;&#236;   &#208; &#234;&#230;&#236;   > E0 4C EA E6 EC 01 00 00 D0 15 EA E6 EC 01 00 00 
{273} normal block at 0x000001ECE6EA4C90, 16 bytes long.
 Data: <&#208;U&#234;&#230;&#236;           > D0 55 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ECE6EA4B50, 16 bytes long.
 Data: <&#168;U&#234;&#230;&#236;           > A8 55 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ECE6EA0B50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001ECE6EA44C0, 16 bytes long.
 Data: < U&#234;&#230;&#236;           > 80 55 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ECE6EA0F10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001ECE6EA4880, 16 bytes long.
 Data: <&#200;T&#234;&#230;&#236;           > C8 54 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ECE6EA4BF0, 16 bytes long.
 Data: <&#160;T&#234;&#230;&#236;           > A0 54 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ECE6EA4C40, 16 bytes long.
 Data: <xT&#234;&#230;&#236;           > 78 54 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ECE6EA51E0, 16 bytes long.
 Data: <PT&#234;&#230;&#236;           > 50 54 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ECE6EA5140, 16 bytes long.
 Data: <(T&#234;&#230;&#236;           > 28 54 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ECE6EA46F0, 16 bytes long.
 Data: < T&#234;&#230;&#236;           > 00 54 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ECE6EA48D0, 16 bytes long.
 Data: < 9&#234;&#230;&#236;           > 80 39 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ECE6EA3980, 40 bytes long.
 Data: <&#208;H&#234;&#230;&#236;   &#208;&#135;&#177;&#232;&#236;   > D0 48 EA E6 EC 01 00 00 D0 87 B1 E8 EC 01 00 00 
{259} normal block at 0x000001ECE6EA4470, 16 bytes long.
 Data: <&#224;S&#234;&#230;&#236;           > E0 53 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ECE6EA5190, 16 bytes long.
 Data: <&#184;S&#234;&#230;&#236;           > B8 53 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ECE6EA1450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001ECE6EA4E20, 16 bytes long.
 Data: < S&#234;&#230;&#236;           > 90 53 EA E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001ECE6EA5390, 992 bytes long.
 Data: < N&#234;&#230;&#236;   P &#234;&#230;&#236;   > 20 4E EA E6 EC 01 00 00 50 14 EA E6 EC 01 00 00 
{91} normal block at 0x000001ECE6EA07F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001ECE6E9D360, 16 bytes long.
 Data: <&#224;&#197;&#232;&#230;&#236;           > E0 C5 E8 E6 EC 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001ECE6E8C5E0, 40 bytes long.
 Data: <`&#211;&#233;&#230;&#236;   &#240; &#234;&#230;&#236;   > 60 D3 E9 E6 EC 01 00 00 F0 07 EA E6 EC 01 00 00 
{68} normal block at 0x000001ECE6E9D810, 16 bytes long.
 Data: < &#234;&#133;c&#246;           > 80 EA 85 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ECE6E9D090, 16 bytes long.
 Data: <@&#233;&#133;c&#246;           > 40 E9 85 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ECE6E9D770, 16 bytes long.
 Data: <&#248;W&#130;c&#246;           > F8 57 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ECE6E9D7C0, 16 bytes long.
 Data: <&#216;W&#130;c&#246;           > D8 57 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ECE6E9D180, 16 bytes long.
 Data: <P &#130;c&#246;           > 50 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ECE6E9DE50, 16 bytes long.
 Data: <0 &#130;c&#246;           > 30 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ECE6E9CF50, 16 bytes long.
 Data: <&#224; &#130;c&#246;           > E0 02 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ECE6E9DE00, 16 bytes long.
 Data: <  &#130;c&#246;           > 10 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ECE6E9DDB0, 16 bytes long.
 Data: <p &#130;c&#246;           > 70 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001ECE6E9D590, 16 bytes long.
 Data: < &#192; c&#246;           > 18 C0 80 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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