Task 38609809

Name TYK2_A15_A01_r0_3-QUICO_ATM_OpenFF_TYK2-1-6-RND7507_1
Workunit 31562806
Created 15 Apr 2026, 3:09:35 UTC
Sent 15 Apr 2026, 3:10:16 UTC
Report deadline 20 Apr 2026, 3:10:16 UTC
Received 15 Apr 2026, 17:04:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 527233
Run time 10 hours 51 min 47 sec
CPU time 10 hours 51 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,399.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.30 MB
Peak swap size 6.83 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:51:22 (8800): wrapper (7.9.26016): starting
01:51:22 (8800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
01:51:23 (8800): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:51:23 (8800): 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\14\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\14\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
13:03:43 (8800): C:/Windows/system32/cmd.exe exited; CPU time 39107.062500
13:03:43 (8800): 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: 487336209 bytes.
Dumping objects ->
{3835219} normal block at 0x0000027F5A9FA7D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000027F5A9FAD80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000027F5A9FB020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000027F5A9FAD10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000027F58D9C5A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000027F5AA45120, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000027F5AA5C250, 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) : {3835130} normal block at 0x0000027F58D97920, 8 bytes long.
 Data: <   Z    > 00 00 8D 5A 7F 02 00 00 
{3834526} normal block at 0x0000027F5AA5C5C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000027F58D978D0, 8 bytes long.
 Data: <&#208;(&#170;Z    > D0 28 AA 5A 7F 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000027F58DA0CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027F58D8B730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000027F58DA2410, 16 bytes long.
 Data: <xD&#218;X            > 78 44 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027F58DA2320, 16 bytes long.
 Data: <PD&#218;X            > 50 44 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027F58D9DE40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000027F58DA2780, 16 bytes long.
 Data: <(D&#218;X            > 28 44 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027F58DA20F0, 16 bytes long.
 Data: < D&#218;X            > 00 44 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027F58DA2230, 16 bytes long.
 Data: <&#216;C&#218;X            > D8 43 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027F58DA1E70, 16 bytes long.
 Data: <&#176;C&#218;X            > B0 43 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027F58D9BF80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000027F58DA2500, 16 bytes long.
 Data: < \&#216;X            > 08 5C D8 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027F58D9D9C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000027F58DA21E0, 16 bytes long.
 Data: <&#224;[&#216;X            > E0 5B D8 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027F58DA2000, 16 bytes long.
 Data: <&#184;[&#216;X            > B8 5B D8 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027F58DA2640, 16 bytes long.
 Data: < [&#216;X            > 90 5B D8 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027F58DA25F0, 16 bytes long.
 Data: <h[&#216;X            > 68 5B D8 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027F58DA2460, 16 bytes long.
 Data: <@[&#216;X            > 40 5B D8 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027F58DA1D80, 16 bytes long.
 Data: < [&#216;X            > 18 5B D8 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027F58D9DB40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000027F58DA1F10, 16 bytes long.
 Data: <&#240;Z&#216;X            > F0 5A D8 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027F58D85AF0, 320 bytes long.
 Data: <  &#218;X    @&#219;&#217;X    > 10 1F DA 58 7F 02 00 00 40 DB D9 58 7F 02 00 00 
{268} normal block at 0x0000027F58DA2C30, 16 bytes long.
 Data: < C&#218;X            > 90 43 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027F58DA23C0, 16 bytes long.
 Data: <hC&#218;X            > 68 43 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027F58D9D780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000027F58DA2B40, 16 bytes long.
 Data: <@C&#218;X            > 40 43 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027F58D9DD80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000027F58DA29B0, 16 bytes long.
 Data: < B&#218;X            > 88 42 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027F58DA2960, 16 bytes long.
 Data: <`B&#218;X            > 60 42 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027F58DA2870, 16 bytes long.
 Data: <8B&#218;X            > 38 42 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027F58DA20A0, 16 bytes long.
 Data: < B&#218;X            > 10 42 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027F58DA2190, 16 bytes long.
 Data: <&#232;A&#218;X            > E8 41 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027F58DA25A0, 16 bytes long.
 Data: <&#192;A&#218;X            > C0 41 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027F58DA2690, 16 bytes long.
 Data: <0&#197;&#217;X            > 30 C5 D9 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027F58D9C530, 40 bytes long.
 Data: < &&#218;X     Q&#164;Z    > 90 26 DA 58 7F 02 00 00 20 51 A4 5A 7F 02 00 00 
{254} normal block at 0x0000027F58DA1E20, 16 bytes long.
 Data: <&#160;A&#218;X            > A0 41 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027F58DA22D0, 16 bytes long.
 Data: <xA&#218;X            > 78 41 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000027F58D9D720, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000027F58DA2050, 16 bytes long.
 Data: <PA&#218;X            > 50 41 DA 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000027F58DA4150, 992 bytes long.
 Data: <P &#218;X     &#215;&#217;X    > 50 20 DA 58 7F 02 00 00 20 D7 D9 58 7F 02 00 00 
{86} normal block at 0x0000027F58D9DC00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000027F58D97880, 16 bytes long.
 Data: <&#224;&#195;&#217;X            > E0 C3 D9 58 7F 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000027F58D9C3E0, 40 bytes long.
 Data: < x&#217;X     &#220;&#217;X    > 80 78 D9 58 7F 02 00 00 00 DC D9 58 7F 02 00 00 
{63} normal block at 0x0000027F58D97330, 16 bytes long.
 Data: < &#234;ij&#247;           > 80 EA 69 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027F58D98000, 16 bytes long.
 Data: <@&#233;ij&#247;           > 40 E9 69 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027F58D974C0, 16 bytes long.
 Data: <&#248;Wfj&#247;           > F8 57 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027F58D97290, 16 bytes long.
 Data: <&#216;Wfj&#247;           > D8 57 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027F58D97DD0, 16 bytes long.
 Data: <P fj&#247;           > 50 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027F58D97650, 16 bytes long.
 Data: <0 fj&#247;           > 30 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027F58D97600, 16 bytes long.
 Data: <&#224; fj&#247;           > E0 02 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027F58D97FB0, 16 bytes long.
 Data: <  fj&#247;           > 10 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000027F58D97F60, 16 bytes long.
 Data: <p fj&#247;           > 70 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000027F58D97D80, 16 bytes long.
 Data: < &#192;dj&#247;           > 18 C0 64 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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