Task 38605988

Name TYK2_A09_A05_r0_3-QUICO_ATM_OpenFF_TYK2-0-6-RND1302_0
Workunit 31559800
Created 14 Apr 2026, 7:38:27 UTC
Sent 14 Apr 2026, 7:38:43 UTC
Report deadline 19 Apr 2026, 7:38:43 UTC
Received 14 Apr 2026, 17:29:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649496
Run time 4 hours 47 min 37 sec
CPU time 4 hours 15 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,073.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.88 MB
Peak swap size 5.35 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:41:53 (20796): wrapper (7.9.26016): starting
14:41:53 (20796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
14:41:54 (20796): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:41:54 (20796): 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
19:27:18 (20796): C:/Windows/system32/cmd.exe exited; CPU time 15310.968750
19:27:18 (20796): 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: 256339467 bytes.
Dumping objects ->
{3835257} normal block at 0x000001FBCD160EB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001FBCD161310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001FBCD1611C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000001FBCD161380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001FBCB42CFA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001FBCD1604F0, 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) : {3835169} normal block at 0x000001FBCB3F3DA0, 8 bytes long.
 Data: <  8&#203;&#251;   > 00 00 38 CB FB 01 00 00 
{3833963} normal block at 0x000001FBCB3F3D50, 8 bytes long.
 Data: <&#208;&#215;:&#203;&#251;   > D0 D7 3A CB FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FBCB3B1340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FBCB3B2490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001FBCB42DA80, 16 bytes long.
 Data: < &#236;B&#203;&#251;           > 98 EC 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FBCB42E520, 16 bytes long.
 Data: <p&#236;B&#203;&#251;           > 70 EC 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FBCB3F8F40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001FBCB42DB70, 16 bytes long.
 Data: <H&#236;B&#203;&#251;           > 48 EC 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FBCB42DA30, 16 bytes long.
 Data: < &#236;B&#203;&#251;           > 20 EC 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FBCB42DF30, 16 bytes long.
 Data: <&#248;&#235;B&#203;&#251;           > F8 EB 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FBCB42D9E0, 16 bytes long.
 Data: <&#208;&#235;B&#203;&#251;           > D0 EB 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FBCB42D2B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001FBCB42E480, 16 bytes long.
 Data: <h&#213;B&#203;&#251;           > 68 D5 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FBCB3F9300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001FBCB42E340, 16 bytes long.
 Data: <@&#213;B&#203;&#251;           > 40 D5 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FBCB42E110, 16 bytes long.
 Data: < &#213;B&#203;&#251;           > 18 D5 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FBCB42DB20, 16 bytes long.
 Data: <&#240;&#212;B&#203;&#251;           > F0 D4 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FBCB42E6B0, 16 bytes long.
 Data: <&#200;&#212;B&#203;&#251;           > C8 D4 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FBCB42D990, 16 bytes long.
 Data: <&#160;&#212;B&#203;&#251;           > A0 D4 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FBCB42D940, 16 bytes long.
 Data: <x&#212;B&#203;&#251;           > 78 D4 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FBCB3F8DC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001FBCB42E660, 16 bytes long.
 Data: <P&#212;B&#203;&#251;           > 50 D4 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FBCB42D450, 320 bytes long.
 Data: <`&#230;B&#203;&#251;   &#192; ?&#203;&#251;   > 60 E6 42 CB FB 01 00 00 C0 8D 3F CB FB 01 00 00 
{277} normal block at 0x000001FBCB42DEE0, 16 bytes long.
 Data: <&#176;&#235;B&#203;&#251;           > B0 EB 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FBCB42DE90, 16 bytes long.
 Data: < &#235;B&#203;&#251;           > 88 EB 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FBCB3F8C40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001FBCB42E250, 16 bytes long.
 Data: <`&#235;B&#203;&#251;           > 60 EB 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FBCB3F93C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001FBCB42E4D0, 16 bytes long.
 Data: <&#168;&#234;B&#203;&#251;           > A8 EA 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FBCB42DE40, 16 bytes long.
 Data: < &#234;B&#203;&#251;           > 80 EA 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FBCB42D800, 16 bytes long.
 Data: <X&#234;B&#203;&#251;           > 58 EA 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FBCB42E1B0, 16 bytes long.
 Data: <0&#234;B&#203;&#251;           > 30 EA 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FBCB42DD50, 16 bytes long.
 Data: < &#234;B&#203;&#251;           > 08 EA 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FBCB42D8F0, 16 bytes long.
 Data: <&#224;&#233;B&#203;&#251;           > E0 E9 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FBCB42D8A0, 16 bytes long.
 Data: < &#204;B&#203;&#251;           > 90 CC 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FBCB42CC90, 40 bytes long.
 Data: <&#160;&#216;B&#203;&#251;   &#240;  &#205;&#251;   > A0 D8 42 CB FB 01 00 00 F0 04 16 CD FB 01 00 00 
{263} normal block at 0x000001FBCB42E570, 16 bytes long.
 Data: <&#192;&#233;B&#203;&#251;           > C0 E9 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FBCB42E750, 16 bytes long.
 Data: < &#233;B&#203;&#251;           > 98 E9 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FBCB3F92A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001FBCB42E2A0, 16 bytes long.
 Data: <p&#233;B&#203;&#251;           > 70 E9 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FBCB42E970, 992 bytes long.
 Data: <&#160;&#226;B&#203;&#251;   &#160;&#146;?&#203;&#251;   > A0 E2 42 CB FB 01 00 00 A0 92 3F CB FB 01 00 00 
{95} normal block at 0x000001FBCB3F9360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001FBCB3F4340, 16 bytes long.
 Data: <0&#207;B&#203;&#251;           > 30 CF 42 CB FB 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FBCB42CF30, 40 bytes long.
 Data: <@C?&#203;&#251;   `&#147;?&#203;&#251;   > 40 43 3F CB FB 01 00 00 60 93 3F CB FB 01 00 00 
{72} normal block at 0x000001FBCB3F3A80, 16 bytes long.
 Data: < &#234;&#219;&#155;&#246;           > 80 EA DB 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FBCB3F3F30, 16 bytes long.
 Data: <@&#233;&#219;&#155;&#246;           > 40 E9 DB 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FBCB3F3D00, 16 bytes long.
 Data: <&#248;W&#216;&#155;&#246;           > F8 57 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FBCB3F3FD0, 16 bytes long.
 Data: <&#216;W&#216;&#155;&#246;           > D8 57 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FBCB3F3F80, 16 bytes long.
 Data: <P &#216;&#155;&#246;           > 50 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FBCB3F3BC0, 16 bytes long.
 Data: <0 &#216;&#155;&#246;           > 30 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FBCB3F4700, 16 bytes long.
 Data: <&#224; &#216;&#155;&#246;           > E0 02 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FBCB3F3A30, 16 bytes long.
 Data: <  &#216;&#155;&#246;           > 10 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FBCB3F3990, 16 bytes long.
 Data: <p &#216;&#155;&#246;           > 70 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FBCB3F3AD0, 16 bytes long.
 Data: < &#192;&#214;&#155;&#246;           > 18 C0 D6 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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