Task 38610010

Name TYK2_A10_A04_r0_3-QUICO_ATM_OpenFF_TYK2-2-6-RND6071_0
Workunit 31562985
Created 15 Apr 2026, 5:27:01 UTC
Sent 15 Apr 2026, 5:27:10 UTC
Report deadline 20 Apr 2026, 5:27:10 UTC
Received 15 Apr 2026, 19:53:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 7 hours 27 min 24 sec
CPU time 7 hours 27 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.41 MB
Peak swap size 25.10 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:41:40 (22464): wrapper (7.9.26016): starting
14:41:40 (22464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A04_0.pdb
QB_A10_A04_0.xml
QB_A10_A04.inpcrd
QB_A10_A04_input.yaml
QB_A10_A04.pdb
QB_A10_A04.prmtop
QB_A10_A04_sys.xml
run.bat
run.sh
14:41:42 (22464): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:41:42 (22464): 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\27\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\27\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
21:53:16 (22464): C:/Windows/system32/cmd.exe exited; CPU time 26844.656250
21:53:16 (22464): 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: 503893013 bytes.
Dumping objects ->
{3835225} normal block at 0x000001CD84A72420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001CD84A727A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001CD84A72730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001CD84A72A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001CD84A0E9A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001CD868DA140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001CD84A0F490, 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) : {3835136} normal block at 0x000001CD84A06880, 8 bytes long.
 Data: <  &#156;&#132;&#205;   > 00 00 9C 84 CD 01 00 00 
{3834534} normal block at 0x000001CD84A0F150, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001CD84A067E0, 8 bytes long.
 Data: <&#192;&#154;&#147;&#134;&#205;   > C0 9A 93 86 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001CD84A10170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CD849F93A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001CD84A11520, 16 bytes long.
 Data: <X%&#161;&#132;&#205;           > 58 25 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CD84A118E0, 16 bytes long.
 Data: <0%&#161;&#132;&#205;           > 30 25 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CD84A09500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001CD84A11480, 16 bytes long.
 Data: < %&#161;&#132;&#205;           > 08 25 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CD84A12010, 16 bytes long.
 Data: <&#224;$&#161;&#132;&#205;           > E0 24 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CD84A11430, 16 bytes long.
 Data: <&#184;$&#161;&#132;&#205;           > B8 24 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CD84A11840, 16 bytes long.
 Data: < $&#161;&#132;&#205;           > 90 24 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CD84A0E5B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001CD84A117F0, 16 bytes long.
 Data: < &#142;&#160;&#132;&#205;           > 18 8E A0 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CD84A09740, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001CD84A11750, 16 bytes long.
 Data: <&#240; &#160;&#132;&#205;           > F0 8D A0 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CD84A114D0, 16 bytes long.
 Data: <&#200; &#160;&#132;&#205;           > C8 8D A0 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CD84A11F70, 16 bytes long.
 Data: <&#160; &#160;&#132;&#205;           > A0 8D A0 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CD84A11D40, 16 bytes long.
 Data: <x &#160;&#132;&#205;           > 78 8D A0 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CD84A11A70, 16 bytes long.
 Data: <P &#160;&#132;&#205;           > 50 8D A0 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CD84A113E0, 16 bytes long.
 Data: <( &#160;&#132;&#205;           > 28 8D A0 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CD84A09260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001CD84A112F0, 16 bytes long.
 Data: <  &#160;&#132;&#205;           > 00 8D A0 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CD84A08D00, 320 bytes long.
 Data: <&#240; &#161;&#132;&#205;   `&#146;&#160;&#132;&#205;   > F0 12 A1 84 CD 01 00 00 60 92 A0 84 CD 01 00 00 
{270} normal block at 0x000001CD84A110C0, 16 bytes long.
 Data: <p$&#161;&#132;&#205;           > 70 24 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CD84A11C00, 16 bytes long.
 Data: <H$&#161;&#132;&#205;           > 48 24 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CD84A09440, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001CD84A111B0, 16 bytes long.
 Data: < $&#161;&#132;&#205;           > 20 24 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CD84A09380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001CD84A11FC0, 16 bytes long.
 Data: <h#&#161;&#132;&#205;           > 68 23 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CD84A112A0, 16 bytes long.
 Data: <@#&#161;&#132;&#205;           > 40 23 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CD84A11CF0, 16 bytes long.
 Data: < #&#161;&#132;&#205;           > 18 23 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CD84A11BB0, 16 bytes long.
 Data: <&#240;"&#161;&#132;&#205;           > F0 22 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CD84A11ED0, 16 bytes long.
 Data: <&#200;"&#161;&#132;&#205;           > C8 22 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CD84A11250, 16 bytes long.
 Data: <&#160;"&#161;&#132;&#205;           > A0 22 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CD84A11CA0, 16 bytes long.
 Data: <&#240;&#234;&#160;&#132;&#205;           > F0 EA A0 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CD84A0EAF0, 40 bytes long.
 Data: <&#160; &#161;&#132;&#205;   @&#161; &#134;&#205;   > A0 1C A1 84 CD 01 00 00 40 A1 8D 86 CD 01 00 00 
{256} normal block at 0x000001CD84A11C50, 16 bytes long.
 Data: < "&#161;&#132;&#205;           > 80 22 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CD84A11B60, 16 bytes long.
 Data: <X"&#161;&#132;&#205;           > 58 22 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CD84A09C20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001CD84A11A20, 16 bytes long.
 Data: <0"&#161;&#132;&#205;           > 30 22 A1 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001CD84A12230, 992 bytes long.
 Data: <  &#161;&#132;&#205;    &#156;&#160;&#132;&#205;   > 20 1A A1 84 CD 01 00 00 20 9C A0 84 CD 01 00 00 
{88} normal block at 0x000001CD84A09D40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001CD84A05FC0, 16 bytes long.
 Data: < &#230;&#160;&#132;&#205;           > 20 E6 A0 84 CD 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001CD84A0E620, 40 bytes long.
 Data: <&#192;_&#160;&#132;&#205;   @ &#160;&#132;&#205;   > C0 5F A0 84 CD 01 00 00 40 9D A0 84 CD 01 00 00 
{65} normal block at 0x000001CD84A063D0, 16 bytes long.
 Data: < &#234;> &#246;           > 80 EA 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CD84A066A0, 16 bytes long.
 Data: <@&#233;> &#246;           > 40 E9 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CD84A065B0, 16 bytes long.
 Data: <&#248;W; &#246;           > F8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CD84A06510, 16 bytes long.
 Data: <&#216;W; &#246;           > D8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CD84A06420, 16 bytes long.
 Data: <P ; &#246;           > 50 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CD84A06970, 16 bytes long.
 Data: <0 ; &#246;           > 30 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CD84A05F20, 16 bytes long.
 Data: <&#224; ; &#246;           > E0 02 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CD84A05E30, 16 bytes long.
 Data: <  ; &#246;           > 10 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CD84A05C00, 16 bytes long.
 Data: <p ; &#246;           > 70 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001CD84A05BB0, 16 bytes long.
 Data: < &#192;9 &#246;           > 18 C0 39 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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