Task 38600271

Name TYK2_A15_A13_r0_4-QUICO_ATM_GAFF2_NAGL_TYK2-2-5-RND4492_0
Workunit 31555023
Created 9 Apr 2026, 1:51:12 UTC
Sent 9 Apr 2026, 1:51:14 UTC
Report deadline 14 Apr 2026, 1:51:14 UTC
Received 9 Apr 2026, 16:49:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 7 hours 14 min 35 sec
CPU time 6 hours 35 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.73 MB
Peak swap size 12.90 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:13:33 (9284): wrapper (7.9.26016): starting
04:13:33 (9284): 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
04:13:34 (9284): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:13:34 (9284): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:27:28 (9284): C:/Windows/system32/cmd.exe exited; CPU time 23732.812500
11:27:28 (9284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 321595731 bytes.
Dumping objects ->
{3835566} normal block at 0x0000017D6AC160B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000017D6AC15B00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000017D6AC15E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000017D6AC16040, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000017D6AC15A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000017D6C8BBFB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000017D6C8B1160, 235 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) : {3835477} normal block at 0x0000017D6AC0DB40, 8 bytes long.
 Data: <   k}   > 00 00 1C 6B 7D 01 00 00 
{3834701} normal block at 0x0000017D6ABFB5D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000017D6AC0D3C0, 8 bytes long.
 Data: <&#176;&#212;&#191;j}   > B0 D4 BF 6A 7D 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017D6AC00620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017D6AC02200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000017D6AC174E0, 16 bytes long.
 Data: < z&#193;j}           > 08 7A C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017D6AC16B30, 16 bytes long.
 Data: <&#224;y&#193;j}           > E0 79 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017D6AC109D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000017D6AC16A40, 16 bytes long.
 Data: <&#184;y&#193;j}           > B8 79 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017D6AC16AE0, 16 bytes long.
 Data: < y&#193;j}           > 90 79 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017D6AC16F40, 16 bytes long.
 Data: <hy&#193;j}           > 68 79 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017D6AC17030, 16 bytes long.
 Data: <@y&#193;j}           > 40 79 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017D6ABFEB80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000017D6AC17670, 16 bytes long.
 Data: < &#240;&#191;j}           > 08 F0 BF 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017D6AC10430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000017D6AC16E50, 16 bytes long.
 Data: <&#224;&#239;&#191;j}           > E0 EF BF 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017D6AC17170, 16 bytes long.
 Data: <&#184;&#239;&#191;j}           > B8 EF BF 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017D6AC16EA0, 16 bytes long.
 Data: < &#239;&#191;j}           > 90 EF BF 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017D6AC17620, 16 bytes long.
 Data: <h&#239;&#191;j}           > 68 EF BF 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017D6AC16860, 16 bytes long.
 Data: <@&#239;&#191;j}           > 40 EF BF 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017D6AC16DB0, 16 bytes long.
 Data: < &#239;&#191;j}           > 18 EF BF 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017D6AC103D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000017D6AC170D0, 16 bytes long.
 Data: <&#240;&#238;&#191;j}           > F0 EE BF 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017D6ABFEEF0, 320 bytes long.
 Data: <&#208;p&#193;j}   &#208; &#193;j}   > D0 70 C1 6A 7D 01 00 00 D0 03 C1 6A 7D 01 00 00 
{272} normal block at 0x0000017D6AC17580, 16 bytes long.
 Data: < y&#193;j}           > 20 79 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017D6AC17490, 16 bytes long.
 Data: <&#248;x&#193;j}           > F8 78 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017D6AC10370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000017D6AC16810, 16 bytes long.
 Data: <&#208;x&#193;j}           > D0 78 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017D6AC105B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000017D6AC16D60, 16 bytes long.
 Data: < x&#193;j}           > 18 78 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017D6AC16770, 16 bytes long.
 Data: <&#240;w&#193;j}           > F0 77 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017D6AC167C0, 16 bytes long.
 Data: <&#200;w&#193;j}           > C8 77 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017D6AC16CC0, 16 bytes long.
 Data: <&#160;w&#193;j}           > A0 77 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017D6AC16C70, 16 bytes long.
 Data: <xw&#193;j}           > 78 77 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017D6AC16E00, 16 bytes long.
 Data: <Pw&#193;j}           > 50 77 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017D6AC17080, 16 bytes long.
 Data: <&#240;&#235;&#191;j}           > F0 EB BF 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017D6ABFEBF0, 40 bytes long.
 Data: < p&#193;j}   &#176;&#191;&#139;l}   > 80 70 C1 6A 7D 01 00 00 B0 BF 8B 6C 7D 01 00 00 
{258} normal block at 0x0000017D6AC171C0, 16 bytes long.
 Data: <0w&#193;j}           > 30 77 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017D6AC169F0, 16 bytes long.
 Data: < w&#193;j}           > 08 77 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017D6AC10310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000017D6AC169A0, 16 bytes long.
 Data: <&#224;v&#193;j}           > E0 76 C1 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017D6AC176E0, 992 bytes long.
 Data: <&#160;i&#193;j}     &#193;j}   > A0 69 C1 6A 7D 01 00 00 10 03 C1 6A 7D 01 00 00 
{90} normal block at 0x0000017D6AC10550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000017D6AC0DC80, 16 bytes long.
 Data: <&#176;&#195;&#191;j}           > B0 C3 BF 6A 7D 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000017D6ABFC3B0, 40 bytes long.
 Data: < &#220;&#192;j}   P &#193;j}   > 80 DC C0 6A 7D 01 00 00 50 05 C1 6A 7D 01 00 00 
{67} normal block at 0x0000017D6AC0CF60, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017D6AC0DD20, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017D6AC0DAF0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017D6AC0DA50, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017D6AC0D0F0, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017D6AC0D370, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017D6AC0CEC0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017D6AC0D0A0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017D6AC0D320, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017D6AC0D5F0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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