Task 38603109

Name TYK2_A08_A13_r0_5-QUICO_ATM_GAFF2_NAGL_TYK2-2-5-RND9556_1
Workunit 31556254
Created 10 Apr 2026, 12:20:06 UTC
Sent 10 Apr 2026, 12:20:13 UTC
Report deadline 15 Apr 2026, 12:20:13 UTC
Received 10 Apr 2026, 23:49:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 6 hours 14 min 31 sec
CPU time 5 hours 31 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.40 MB
Peak swap size 12.96 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:13:39 (5112): wrapper (7.9.26016): starting
12:13:39 (5112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
12:13:40 (5112): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:13:40 (5112): 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
18:27:29 (5112): C:/Windows/system32/cmd.exe exited; CPU time 19895.984375
18:27:29 (5112): 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: 278147411 bytes.
Dumping objects ->
{3835564} normal block at 0x000002691B6C4A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000002691B6C4D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000002691B6C4CB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x000002691B6C4A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000002691B6C4C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x000002691D4C5380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000002691B79EEA0, 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) : {3835475} normal block at 0x000002691B6BD8C0, 8 bytes long.
 Data: <  &#185; i   > 00 00 B9 1B 69 02 00 00 
{3834699} normal block at 0x000002691D3DEDE0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000002691B6BD820, 8 bytes long.
 Data: <p&#212;y i   > 70 D4 79 1B 69 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002691B6B1200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002691B6B29E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002691B6C5B10, 16 bytes long.
 Data: <&#248;cl i           > F8 63 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002691B6C57A0, 16 bytes long.
 Data: <&#208;cl i           > D0 63 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002691B6C1120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002691B6C55C0, 16 bytes long.
 Data: <&#168;cl i           > A8 63 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002691B6C5570, 16 bytes long.
 Data: < cl i           > 80 63 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002691B6C5AC0, 16 bytes long.
 Data: <Xcl i           > 58 63 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002691B6C5D40, 16 bytes long.
 Data: <0cl i           > 30 63 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002691B6ABE60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002691B6C5FC0, 16 bytes long.
 Data: <&#232;&#177;j i           > E8 B1 6A 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002691B6C1360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002691B6C5F70, 16 bytes long.
 Data: <&#192;&#177;j i           > C0 B1 6A 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002691B6C5610, 16 bytes long.
 Data: < &#177;j i           > 98 B1 6A 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002691B6C5A70, 16 bytes long.
 Data: <p&#177;j i           > 70 B1 6A 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002691B6C54D0, 16 bytes long.
 Data: <H&#177;j i           > 48 B1 6A 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002691B6C5110, 16 bytes long.
 Data: < &#177;j i           > 20 B1 6A 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002691B6C5840, 16 bytes long.
 Data: <&#248;&#176;j i           > F8 B0 6A 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002691B6C0FA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002691B6C5750, 16 bytes long.
 Data: <&#208;&#176;j i           > D0 B0 6A 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002691B6AB0D0, 320 bytes long.
 Data: <PWl i   &#160; l i   > 50 57 6C 1B 69 02 00 00 A0 0F 6C 1B 69 02 00 00 
{271} normal block at 0x000002691B6C5CA0, 16 bytes long.
 Data: < cl i           > 10 63 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002691B6C57F0, 16 bytes long.
 Data: <&#232;bl i           > E8 62 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002691B6C1540, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002691B6C52F0, 16 bytes long.
 Data: <&#192;bl i           > C0 62 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002691B6C0D60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002691B6C5BB0, 16 bytes long.
 Data: < bl i           > 08 62 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002691B6C5ED0, 16 bytes long.
 Data: <&#224;al i           > E0 61 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002691B6C5DE0, 16 bytes long.
 Data: <&#184;al i           > B8 61 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002691B6C5E80, 16 bytes long.
 Data: < al i           > 90 61 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002691B6C6060, 16 bytes long.
 Data: <hal i           > 68 61 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002691B6C5520, 16 bytes long.
 Data: <@al i           > 40 61 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002691B6C59D0, 16 bytes long.
 Data: <` k i           > 60 07 6B 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002691B6B0760, 40 bytes long.
 Data: <&#208;Yl i    SL i   > D0 59 6C 1B 69 02 00 00 80 53 4C 1D 69 02 00 00 
{257} normal block at 0x000002691B6C5160, 16 bytes long.
 Data: < al i           > 20 61 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002691B6C5430, 16 bytes long.
 Data: <&#248;`l i           > F8 60 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002691B6C0DC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002691B6C5480, 16 bytes long.
 Data: <&#208;`l i           > D0 60 6C 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002691B6C60D0, 992 bytes long.
 Data: < Tl i   &#192; l i   > 80 54 6C 1B 69 02 00 00 C0 0D 6C 1B 69 02 00 00 
{89} normal block at 0x000002691B6C11E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002691B6BDE60, 16 bytes long.
 Data: < &#230;j i           > 90 E6 6A 1B 69 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002691B6AE690, 40 bytes long.
 Data: <`&#222;k i   &#224; l i   > 60 DE 6B 1B 69 02 00 00 E0 11 6C 1B 69 02 00 00 
{66} normal block at 0x000002691B6BD780, 16 bytes long.
 Data: < &#234;&#155;&#196;&#246;           > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002691B6BD410, 16 bytes long.
 Data: <@&#233;&#155;&#196;&#246;           > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002691B6BD3C0, 16 bytes long.
 Data: <&#248;W &#196;&#246;           > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002691B6BD7D0, 16 bytes long.
 Data: <&#216;W &#196;&#246;           > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002691B6BDFF0, 16 bytes long.
 Data: <P  &#196;&#246;           > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002691B6BDFA0, 16 bytes long.
 Data: <0  &#196;&#246;           > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002691B6BD6E0, 16 bytes long.
 Data: <&#224;  &#196;&#246;           > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002691B6BE130, 16 bytes long.
 Data: <   &#196;&#246;           > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002691B6BD960, 16 bytes long.
 Data: <p  &#196;&#246;           > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002691B6BDC30, 16 bytes long.
 Data: < &#192;&#150;&#196;&#246;           > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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