Task 38613550

Name TYK2_A15_A13_r0_2-QUICO_ATM_OpenFF_TYK2-3-6-RND2475_0
Workunit 31566014
Created 16 Apr 2026, 21:46:28 UTC
Sent 16 Apr 2026, 21:46:31 UTC
Report deadline 21 Apr 2026, 21:46:31 UTC
Received 17 Apr 2026, 14:26:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 4 hours 38 min 17 sec
CPU time 4 hours 38 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 715.99 MB
Peak swap size 12.99 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:48:10 (32616): wrapper (7.9.26016): starting
11:48:10 (32616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
11:48:11 (32616): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:48:11 (32616): 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:\Boinc\005\slots\1\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:\Boinc\005\slots\1\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
16:25:50 (32616): C:/Windows/system32/cmd.exe exited; CPU time 16695.015625
16:25:50 (32616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 525860317 bytes.
Dumping objects ->
{3835538} normal block at 0x0000016FEFE96E40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000016FF1BA68A0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000016FF1BA6AE0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835505} normal block at 0x0000016FF1BA74A0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000016FF1BA73E0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x0000016FEFE96C80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x0000016FEFEF0BE0, 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) : {3835449} normal block at 0x0000016FEFE90030, 8 bytes long.
 Data: <  &#228;&#239;o   > 00 00 E4 EF 6F 01 00 00 
{3834673} normal block at 0x0000016FEFEF0560, 140 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 0x0000016FEFE8FFE0, 8 bytes long.
 Data: <@f&#187;&#241;o   > 40 66 BB F1 6F 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000016FEFE80670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016FEFE7F640, 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 0x0000016FEFE975E0, 16 bytes long.
 Data: <x&#137;&#233;&#239;o           > 78 89 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016FEFE98210, 16 bytes long.
 Data: <P&#137;&#233;&#239;o           > 50 89 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016FEFE92BB0, 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 0x0000016FEFE974A0, 16 bytes long.
 Data: <(&#137;&#233;&#239;o           > 28 89 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016FEFE97D60, 16 bytes long.
 Data: < &#137;&#233;&#239;o           > 00 89 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016FEFE97EF0, 16 bytes long.
 Data: <&#216; &#233;&#239;o           > D8 88 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016FEFE98300, 16 bytes long.
 Data: <&#176; &#233;&#239;o           > B0 88 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016FEFE96C10, 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 0x0000016FEFE98080, 16 bytes long.
 Data: <8j&#233;&#239;o           > 38 6A E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016FEFE93270, 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 0x0000016FEFE98030, 16 bytes long.
 Data: < j&#233;&#239;o           > 10 6A E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016FEFE97CC0, 16 bytes long.
 Data: <&#232;i&#233;&#239;o           > E8 69 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016FEFE981C0, 16 bytes long.
 Data: <&#192;i&#233;&#239;o           > C0 69 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016FEFE98170, 16 bytes long.
 Data: < i&#233;&#239;o           > 98 69 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016FEFE97C70, 16 bytes long.
 Data: <pi&#233;&#239;o           > 70 69 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016FEFE98120, 16 bytes long.
 Data: <Hi&#233;&#239;o           > 48 69 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016FEFE92DF0, 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 0x0000016FEFE97F40, 16 bytes long.
 Data: < i&#233;&#239;o           > 20 69 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016FEFE96920, 320 bytes long.
 Data: <@ &#233;&#239;o   &#240;-&#233;&#239;o   > 40 7F E9 EF 6F 01 00 00 F0 2D E9 EF 6F 01 00 00 
{268} normal block at 0x0000016FEFE979A0, 16 bytes long.
 Data: <  &#233;&#239;o           > 90 88 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016FEFE97D10, 16 bytes long.
 Data: <h &#233;&#239;o           > 68 88 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016FEFE92C70, 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 0x0000016FEFE97590, 16 bytes long.
 Data: <@ &#233;&#239;o           > 40 88 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016FEFE931B0, 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 0x0000016FEFE97C20, 16 bytes long.
 Data: < &#135;&#233;&#239;o           > 88 87 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016FEFE97860, 16 bytes long.
 Data: <`&#135;&#233;&#239;o           > 60 87 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016FEFE97AE0, 16 bytes long.
 Data: <8&#135;&#233;&#239;o           > 38 87 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016FEFE97E50, 16 bytes long.
 Data: < &#135;&#233;&#239;o           > 10 87 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016FEFE97B80, 16 bytes long.
 Data: <&#232;&#134;&#233;&#239;o           > E8 86 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016FEFE980D0, 16 bytes long.
 Data: <&#192;&#134;&#233;&#239;o           > C0 86 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016FEFE979F0, 16 bytes long.
 Data: < o&#233;&#239;o           > 20 6F E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000016FEFE96F20, 40 bytes long.
 Data: <&#240;y&#233;&#239;o    l&#233;&#239;o   > F0 79 E9 EF 6F 01 00 00 80 6C E9 EF 6F 01 00 00 
{254} normal block at 0x0000016FEFE97EA0, 16 bytes long.
 Data: <&#160;&#134;&#233;&#239;o           > A0 86 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000016FEFE97FE0, 16 bytes long.
 Data: <x&#134;&#233;&#239;o           > 78 86 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000016FEFE92F70, 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 0x0000016FEFE97BD0, 16 bytes long.
 Data: <P&#134;&#233;&#239;o           > 50 86 E9 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000016FEFE98650, 992 bytes long.
 Data: <&#208;{&#233;&#239;o   p/&#233;&#239;o   > D0 7B E9 EF 6F 01 00 00 70 2F E9 EF 6F 01 00 00 
{86} normal block at 0x0000016FEFE93090, 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 0x0000016FEFE8FDB0, 16 bytes long.
 Data: <0&#197;&#231;&#239;o           > 30 C5 E7 EF 6F 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000016FEFE7C530, 40 bytes long.
 Data: <&#176;&#253;&#232;&#239;o    0&#233;&#239;o   > B0 FD E8 EF 6F 01 00 00 90 30 E9 EF 6F 01 00 00 
{63} normal block at 0x0000016FEFE8F2C0, 16 bytes long.
 Data: < &#234;]&#183;&#246;           > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016FEFE8F7C0, 16 bytes long.
 Data: <@&#233;]&#183;&#246;           > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016FEFE8F630, 16 bytes long.
 Data: <&#248;WZ&#183;&#246;           > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016FEFE8F400, 16 bytes long.
 Data: <&#216;WZ&#183;&#246;           > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016FEFE8F180, 16 bytes long.
 Data: <P Z&#183;&#246;           > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016FEFE8F220, 16 bytes long.
 Data: <0 Z&#183;&#246;           > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016FEFE8F3B0, 16 bytes long.
 Data: <&#224; Z&#183;&#246;           > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016FEFE8FA90, 16 bytes long.
 Data: <  Z&#183;&#246;           > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000016FEFE8FD60, 16 bytes long.
 Data: <p Z&#183;&#246;           > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000016FEFE8FD10, 16 bytes long.
 Data: < &#192;X&#183;&#246;           > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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