Task 38600935

Name TYK2_A04_A02_r0_2-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND1272_0
Workunit 31555583
Created 9 Apr 2026, 8:36:46 UTC
Sent 9 Apr 2026, 8:36:56 UTC
Report deadline 14 Apr 2026, 8:36:56 UTC
Received 9 Apr 2026, 14:02:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633963
Run time 5 hours 22 min 53 sec
CPU time 5 hours 20 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,205.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.78 MB
Peak swap size 8.38 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:40:38 (4432): wrapper (7.9.26016): starting
03:40:38 (4432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
03:40:39 (4432): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:40:39 (4432): 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
09:02:03 (4432): C:/Windows/system32/cmd.exe exited; CPU time 19207.187500
09:02:03 (4432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 303472905 bytes.
Dumping objects ->
{3835208} normal block at 0x00000283CD585640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x00000283CD5855D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x00000283CD585560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x00000283CD5854F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x00000283CD585480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x00000283CF1B7D20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835120} normal block at 0x00000283CD57DB60, 8 bytes long.
 Data: <  S&#205;&#131;   > 00 00 53 CD 83 02 00 00 
{3833961} normal block at 0x00000283CD57E010, 8 bytes long.
 Data: < &#216;V&#205;&#131;   > 00 D8 56 CD 83 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000283CD570990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000283CD571EB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000283CD5862A0, 16 bytes long.
 Data: < kX&#205;&#131;           > 88 6B 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000283CD585F30, 16 bytes long.
 Data: <`kX&#205;&#131;           > 60 6B 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000283CD5813A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000283CD5859E0, 16 bytes long.
 Data: <8kX&#205;&#131;           > 38 6B 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000283CD585B70, 16 bytes long.
 Data: < kX&#205;&#131;           > 10 6B 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000283CD5867F0, 16 bytes long.
 Data: <&#232;jX&#205;&#131;           > E8 6A 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000283CD586520, 16 bytes long.
 Data: <&#192;jX&#205;&#131;           > C0 6A 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000283CD585250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000283CD586340, 16 bytes long.
 Data: <(&#255;V&#205;&#131;           > 28 FF 56 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000283CD580CE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000283CD586610, 16 bytes long.
 Data: < &#255;V&#205;&#131;           > 00 FF 56 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000283CD585A80, 16 bytes long.
 Data: <&#216;&#254;V&#205;&#131;           > D8 FE 56 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000283CD5867A0, 16 bytes long.
 Data: <&#176;&#254;V&#205;&#131;           > B0 FE 56 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000283CD585FD0, 16 bytes long.
 Data: < &#254;V&#205;&#131;           > 88 FE 56 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000283CD586250, 16 bytes long.
 Data: <`&#254;V&#205;&#131;           > 60 FE 56 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000283CD586700, 16 bytes long.
 Data: <8&#254;V&#205;&#131;           > 38 FE 56 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000283CD581400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000283CD585EE0, 16 bytes long.
 Data: < &#254;V&#205;&#131;           > 10 FE 56 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000283CD56FE10, 320 bytes long.
 Data: <&#224;^X&#205;&#131;     X&#205;&#131;   > E0 5E 58 CD 83 02 00 00 00 14 58 CD 83 02 00 00 
{276} normal block at 0x00000283CD586750, 16 bytes long.
 Data: <&#160;jX&#205;&#131;           > A0 6A 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000283CD585F80, 16 bytes long.
 Data: <xjX&#205;&#131;           > 78 6A 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000283CD581460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000283CD585E90, 16 bytes long.
 Data: <PjX&#205;&#131;           > 50 6A 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000283CD581A00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000283CD5865C0, 16 bytes long.
 Data: < iX&#205;&#131;           > 98 69 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000283CD586570, 16 bytes long.
 Data: <piX&#205;&#131;           > 70 69 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000283CD585C60, 16 bytes long.
 Data: <HiX&#205;&#131;           > 48 69 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000283CD585D50, 16 bytes long.
 Data: < iX&#205;&#131;           > 20 69 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000283CD5860C0, 16 bytes long.
 Data: <&#248;hX&#205;&#131;           > F8 68 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000283CD585E40, 16 bytes long.
 Data: <&#208;hX&#205;&#131;           > D0 68 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000283CD585B20, 16 bytes long.
 Data: < WX&#205;&#131;           > 90 57 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000283CD585790, 40 bytes long.
 Data: < [X&#205;&#131;    } &#207;&#131;   > 20 5B 58 CD 83 02 00 00 20 7D 1B CF 83 02 00 00 
{262} normal block at 0x00000283CD586020, 16 bytes long.
 Data: <&#176;hX&#205;&#131;           > B0 68 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000283CD586200, 16 bytes long.
 Data: < hX&#205;&#131;           > 88 68 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000283CD5818E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000283CD585DF0, 16 bytes long.
 Data: <`hX&#205;&#131;           > 60 68 58 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000283CD586860, 992 bytes long.
 Data: <&#240;]X&#205;&#131;   &#224; X&#205;&#131;   > F0 5D 58 CD 83 02 00 00 E0 18 58 CD 83 02 00 00 
{94} normal block at 0x00000283CD581940, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000283CD57DD40, 16 bytes long.
 Data: <P&#239;V&#205;&#131;           > 50 EF 56 CD 83 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000283CD56EF50, 40 bytes long.
 Data: <@&#221;W&#205;&#131;   @ X&#205;&#131;   > 40 DD 57 CD 83 02 00 00 40 19 58 CD 83 02 00 00 
{71} normal block at 0x00000283CD57D7F0, 16 bytes long.
 Data: < &#234;x:&#247;           > 80 EA 78 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000283CD57DC50, 16 bytes long.
 Data: <@&#233;x:&#247;           > 40 E9 78 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000283CD57D5C0, 16 bytes long.
 Data: <&#248;Wu:&#247;           > F8 57 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000283CD57D250, 16 bytes long.
 Data: <&#216;Wu:&#247;           > D8 57 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000283CD57DAC0, 16 bytes long.
 Data: <P u:&#247;           > 50 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000283CD57D750, 16 bytes long.
 Data: <0 u:&#247;           > 30 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000283CD57DF20, 16 bytes long.
 Data: <&#224; u:&#247;           > E0 02 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000283CD57D9D0, 16 bytes long.
 Data: <  u:&#247;           > 10 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000283CD57DC00, 16 bytes long.
 Data: <p u:&#247;           > 70 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000283CD57E060, 16 bytes long.
 Data: < &#192;s:&#247;           > 18 C0 73 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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