Task 38605929

Name TYK2_A03_A04_r0_5-QUICO_ATM_OpenFF_TYK2-0-6-RND0125_0
Workunit 31559741
Created 14 Apr 2026, 7:36:11 UTC
Sent 14 Apr 2026, 7:36:17 UTC
Report deadline 19 Apr 2026, 7:36:17 UTC
Received 16 Apr 2026, 7:11:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 7 hours 28 min 38 sec
CPU time 6 hours 59 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,772.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.00 MB
Peak swap size 11.48 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:43:59 (12936): wrapper (7.9.26016): starting
01:43:59 (12936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
01:44:02 (12936): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:44:02 (12936): 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\29\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\29\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
09:10:25 (12936): C:/Windows/system32/cmd.exe exited; CPU time 25173.656250
09:10:25 (12936): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 427131193 bytes.
Dumping objects ->
{3835490} normal block at 0x000001F474A08C50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000001F474A08710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001F474A08B70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835457} normal block at 0x000001F474A08940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000001F474A08DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835415} normal block at 0x000001F4749AD9D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835404} normal block at 0x000001F474A0F050, 102 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) : {3835401} normal block at 0x000001F472E16CC0, 8 bytes long.
 Data: <  &#223;r&#244;   > 00 00 DF 72 F4 01 00 00 
{3834763} normal block at 0x000001F474A0ECE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834140} normal block at 0x000001F472E16C20, 8 bytes long.
 Data: <0&#148;&#160;t&#244;   > 30 94 A0 74 F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001F472E20EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F472E21DE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001F472E21FD0, 16 bytes long.
 Data: <&#200;1&#226;r&#244;           > C8 31 E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F472E21F80, 16 bytes long.
 Data: <&#160;1&#226;r&#244;           > A0 31 E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F472E17B50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001F472E22CA0, 16 bytes long.
 Data: <x1&#226;r&#244;           > 78 31 E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F472E22C50, 16 bytes long.
 Data: <P1&#226;r&#244;           > 50 31 E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F472E22C00, 16 bytes long.
 Data: <(1&#226;r&#244;           > 28 31 E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F472E22390, 16 bytes long.
 Data: < 1&#226;r&#244;           > 00 31 E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F472E1BDF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001F472E22250, 16 bytes long.
 Data: <x &#226;r&#244;           > 78 1D E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F472E17A90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001F472E22200, 16 bytes long.
 Data: <P &#226;r&#244;           > 50 1D E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F472E22B60, 16 bytes long.
 Data: <( &#226;r&#244;           > 28 1D E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F472E222A0, 16 bytes long.
 Data: <  &#226;r&#244;           > 00 1D E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F472E21F30, 16 bytes long.
 Data: <&#216; &#226;r&#244;           > D8 1C E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F472E22BB0, 16 bytes long.
 Data: <&#176; &#226;r&#244;           > B0 1C E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F472E22DE0, 16 bytes long.
 Data: <  &#226;r&#244;           > 88 1C E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F472E17250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001F472E22890, 16 bytes long.
 Data: <` &#226;r&#244;           > 60 1C E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F472E21C60, 320 bytes long.
 Data: < (&#226;r&#244;   Pr&#225;r&#244;   > 90 28 E2 72 F4 01 00 00 50 72 E1 72 F4 01 00 00 
{269} normal block at 0x000001F472E21EE0, 16 bytes long.
 Data: <&#224;0&#226;r&#244;           > E0 30 E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F472E22B10, 16 bytes long.
 Data: <&#184;0&#226;r&#244;           > B8 30 E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F472E171F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001F472E221B0, 16 bytes long.
 Data: < 0&#226;r&#244;           > 90 30 E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F472E17C70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001F472E22160, 16 bytes long.
 Data: <&#216;/&#226;r&#244;           > D8 2F E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F472E227F0, 16 bytes long.
 Data: <&#176;/&#226;r&#244;           > B0 2F E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F472E22610, 16 bytes long.
 Data: < /&#226;r&#244;           > 88 2F E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F472E224D0, 16 bytes long.
 Data: <`/&#226;r&#244;           > 60 2F E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F472E22750, 16 bytes long.
 Data: <8/&#226;r&#244;           > 38 2F E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F472E22520, 16 bytes long.
 Data: < /&#226;r&#244;           > 10 2F E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F472E22570, 16 bytes long.
 Data: < &#189;&#225;r&#244;           > 10 BD E1 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F472E1BD10, 40 bytes long.
 Data: <p%&#226;r&#244;   &#208;&#217;&#154;t&#244;   > 70 25 E2 72 F4 01 00 00 D0 D9 9A 74 F4 01 00 00 
{255} normal block at 0x000001F472E22E30, 16 bytes long.
 Data: <&#240;.&#226;r&#244;           > F0 2E E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F472E22AC0, 16 bytes long.
 Data: <&#200;.&#226;r&#244;           > C8 2E E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F472E177F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001F472E220C0, 16 bytes long.
 Data: <&#160;.&#226;r&#244;           > A0 2E E2 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F472E22EA0, 992 bytes long.
 Data: <&#192; &#226;r&#244;   &#240;w&#225;r&#244;   > C0 20 E2 72 F4 01 00 00 F0 77 E1 72 F4 01 00 00 
{87} normal block at 0x000001F472E173D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001F472E16A40, 16 bytes long.
 Data: <&#160;&#188;&#225;r&#244;           > A0 BC E1 72 F4 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001F472E1BCA0, 40 bytes long.
 Data: <@j&#225;r&#244;   &#208;s&#225;r&#244;   > 40 6A E1 72 F4 01 00 00 D0 73 E1 72 F4 01 00 00 
{64} normal block at 0x000001F472E16E00, 16 bytes long.
 Data: < &#234;!&#224;&#247;           > 80 EA 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F472E169A0, 16 bytes long.
 Data: <@&#233;!&#224;&#247;           > 40 E9 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F472E16180, 16 bytes long.
 Data: <&#248;W &#224;&#247;           > F8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F472E16950, 16 bytes long.
 Data: <&#216;W &#224;&#247;           > D8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F472E16090, 16 bytes long.
 Data: <P  &#224;&#247;           > 50 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F472E164F0, 16 bytes long.
 Data: <0  &#224;&#247;           > 30 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F472E169F0, 16 bytes long.
 Data: <&#224;  &#224;&#247;           > E0 02 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F472E16220, 16 bytes long.
 Data: <   &#224;&#247;           > 10 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F472E16B80, 16 bytes long.
 Data: <p  &#224;&#247;           > 70 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F472E165E0, 16 bytes long.
 Data: < &#192; &#224;&#247;           > 18 C0 1C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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