Task 38607927

Name TYK2_A04_A02_r0_5-QUICO_ATM_OpenFF_TYK2-1-6-RND2072_0
Workunit 31561351
Created 14 Apr 2026, 14:45:34 UTC
Sent 14 Apr 2026, 14:45:43 UTC
Report deadline 19 Apr 2026, 14:45:43 UTC
Received 14 Apr 2026, 19:19:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 4 hours 10 min 9 sec
CPU time 4 hours 10 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 715.56 MB
Peak swap size 9.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:10:52 (5852): wrapper (7.9.26016): starting
08:10:52 (5852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
08:10:53 (5852): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:10:53 (5852): 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
12:19:35 (5852): C:/Windows/system32/cmd.exe exited; CPU time 15009.468750
12:19:35 (5852): 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: 307781809 bytes.
Dumping objects ->
{3835428} normal block at 0x0000019F08D75E80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x0000019F08D76510, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x0000019F08D76580, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x0000019F08D764A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x0000019F08D76190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x0000019F0AAB6F30, 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) : {3835340} normal block at 0x0000019F08D6D790, 8 bytes long.
 Data: <  &#130; &#159;   > 00 00 82 0A 9F 01 00 00 
{3833957} normal block at 0x0000019F08D6D510, 8 bytes long.
 Data: <&#192;E&#177; &#159;   > C0 45 B1 0A 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019F08D60E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019F08D61BC0, 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 0x0000019F08D747E0, 16 bytes long.
 Data: <8]&#215; &#159;           > 38 5D D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019F08D74790, 16 bytes long.
 Data: < ]&#215; &#159;           > 10 5D D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019F08D715D0, 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 0x0000019F08D74B00, 16 bytes long.
 Data: <&#232;\&#215; &#159;           > E8 5C D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019F08D750F0, 16 bytes long.
 Data: <&#192;\&#215; &#159;           > C0 5C D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019F08D75460, 16 bytes long.
 Data: < \&#215; &#159;           > 98 5C D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019F08D75410, 16 bytes long.
 Data: <p\&#215; &#159;           > 70 5C D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019F08D76200, 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 0x0000019F08D750A0, 16 bytes long.
 Data: <  &#214; &#159;           > 18 07 D6 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019F08D70790, 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 0x0000019F08D74C90, 16 bytes long.
 Data: <&#240; &#214; &#159;           > F0 06 D6 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019F08D753C0, 16 bytes long.
 Data: <&#200; &#214; &#159;           > C8 06 D6 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019F08D74F60, 16 bytes long.
 Data: <&#160; &#214; &#159;           > A0 06 D6 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019F08D74A60, 16 bytes long.
 Data: <x &#214; &#159;           > 78 06 D6 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019F08D75320, 16 bytes long.
 Data: <P &#214; &#159;           > 50 06 D6 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019F08D752D0, 16 bytes long.
 Data: <( &#214; &#159;           > 28 06 D6 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019F08D714B0, 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 0x0000019F08D74970, 16 bytes long.
 Data: <  &#214; &#159;           > 00 06 D6 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019F08D60600, 320 bytes long.
 Data: <pI&#215; &#159;   &#176; &#215; &#159;   > 70 49 D7 08 9F 01 00 00 B0 14 D7 08 9F 01 00 00 
{274} normal block at 0x0000019F08D75000, 16 bytes long.
 Data: <P\&#215; &#159;           > 50 5C D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019F08D74740, 16 bytes long.
 Data: <(\&#215; &#159;           > 28 5C D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019F08D70FD0, 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 0x0000019F08D75370, 16 bytes long.
 Data: < \&#215; &#159;           > 00 5C D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019F08D70970, 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 0x0000019F08D75280, 16 bytes long.
 Data: <H[&#215; &#159;           > 48 5B D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019F08D754B0, 16 bytes long.
 Data: < [&#215; &#159;           > 20 5B D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019F08D74D80, 16 bytes long.
 Data: <&#248;Z&#215; &#159;           > F8 5A D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019F08D74DD0, 16 bytes long.
 Data: <&#208;Z&#215; &#159;           > D0 5A D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019F08D74FB0, 16 bytes long.
 Data: <&#168;Z&#215; &#159;           > A8 5A D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019F08D75050, 16 bytes long.
 Data: < Z&#215; &#159;           > 80 5A D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019F08D74650, 16 bytes long.
 Data: <0&#210;&#213; &#159;           > 30 D2 D5 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019F08D5D230, 40 bytes long.
 Data: <PF&#215; &#159;   0o&#171; &#159;   > 50 46 D7 08 9F 01 00 00 30 6F AB 0A 9F 01 00 00 
{260} normal block at 0x0000019F08D74F10, 16 bytes long.
 Data: <`Z&#215; &#159;           > 60 5A D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019F08D75230, 16 bytes long.
 Data: <8Z&#215; &#159;           > 38 5A D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019F08D70730, 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 0x0000019F08D74880, 16 bytes long.
 Data: < Z&#215; &#159;           > 10 5A D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019F08D75A10, 992 bytes long.
 Data: < H&#215; &#159;   0 &#215; &#159;   > 80 48 D7 08 9F 01 00 00 30 07 D7 08 9F 01 00 00 
{92} normal block at 0x0000019F08D713F0, 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 0x0000019F08D6D6A0, 16 bytes long.
 Data: <0 &#215; &#159;           > 30 06 D7 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019F08D70630, 40 bytes long.
 Data: <&#160;&#214;&#214; &#159;   &#240; &#215; &#159;   > A0 D6 D6 08 9F 01 00 00 F0 13 D7 08 9F 01 00 00 
{69} normal block at 0x0000019F08D6DD80, 16 bytes long.
 Data: < &#234;?|&#246;           > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019F08D6DC40, 16 bytes long.
 Data: <@&#233;?|&#246;           > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019F08D6CED0, 16 bytes long.
 Data: <&#248;W<|&#246;           > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019F08D6DD30, 16 bytes long.
 Data: <&#216;W<|&#246;           > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019F08D6D650, 16 bytes long.
 Data: <P <|&#246;           > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019F08D6D2E0, 16 bytes long.
 Data: <0 <|&#246;           > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019F08D6DB00, 16 bytes long.
 Data: <&#224; <|&#246;           > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019F08D6D290, 16 bytes long.
 Data: <  <|&#246;           > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019F08D6D600, 16 bytes long.
 Data: <p <|&#246;           > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019F08D6DBF0, 16 bytes long.
 Data: < &#192;:|&#246;           > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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