Task 38596295

Name TYK2_A10_A04_r0_5-QUICO_ATM_GAFF2_NAGL_TYK2-0-5-RND4860_0
Workunit 31552280
Created 7 Apr 2026, 12:34:22 UTC
Sent 7 Apr 2026, 12:37:10 UTC
Report deadline 12 Apr 2026, 12:37:10 UTC
Received 8 Apr 2026, 8:16:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 21 min 46 sec
CPU time 3 hours 16 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.74 MB
Peak swap size 13.04 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:53:44 (35320): wrapper (7.9.26016): starting
00:53:44 (35320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A04_0.pdb
QB_A10_A04_0.xml
QB_A10_A04.inpcrd
QB_A10_A04_input.yaml
QB_A10_A04.pdb
QB_A10_A04.prmtop
QB_A10_A04_sys.xml
run.bat
run.sh
00:53:45 (35320): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:53:45 (35320): 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\32\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\32\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
04:14:38 (35320): C:/Windows/system32/cmd.exe exited; CPU time 11805.453125
04:14:38 (35320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 263176439 bytes.
Dumping objects ->
{3835270} normal block at 0x0000015F4C92C3F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000015F4AC54690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000015F4AC54460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000015F4AC543F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000015F4AC542A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000015F4C973C30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000015F4ACAD020, 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) : {3835181} normal block at 0x0000015F4AC4D600, 8 bytes long.
 Data: <   K_   > 00 00 0E 4B 5F 01 00 00 
{3834563} normal block at 0x0000015F4ACACC10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000015F4AC4DA60, 8 bytes long.
 Data: <@{&#156;L_   > 40 7B 9C 4C 5F 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000015F4AC413B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015F4AC3F340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000015F4AC551B0, 16 bytes long.
 Data: <&#216;b&#197;J_           > D8 62 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015F4AC556B0, 16 bytes long.
 Data: <&#176;b&#197;J_           > B0 62 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015F4AC50480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000015F4AC557F0, 16 bytes long.
 Data: < b&#197;J_           > 88 62 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015F4AC55D90, 16 bytes long.
 Data: <`b&#197;J_           > 60 62 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015F4AC55CF0, 16 bytes long.
 Data: <8b&#197;J_           > 38 62 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015F4AC559D0, 16 bytes long.
 Data: < b&#197;J_           > 10 62 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015F4AC54000, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000015F4AC55C50, 16 bytes long.
 Data: <&#216;L&#197;J_           > D8 4C C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015F4AC51380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000015F4AC55700, 16 bytes long.
 Data: <&#176;L&#197;J_           > B0 4C C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015F4AC54E40, 16 bytes long.
 Data: < L&#197;J_           > 88 4C C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015F4AC55CA0, 16 bytes long.
 Data: <`L&#197;J_           > 60 4C C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015F4AC54F80, 16 bytes long.
 Data: <8L&#197;J_           > 38 4C C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015F4AC553E0, 16 bytes long.
 Data: < L&#197;J_           > 10 4C C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015F4AC54F30, 16 bytes long.
 Data: <&#232;K&#197;J_           > E8 4B C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015F4AC50EA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000015F4AC55D40, 16 bytes long.
 Data: <&#192;K&#197;J_           > C0 4B C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015F4AC54BC0, 320 bytes long.
 Data: <@]&#197;J_   &#160; &#197;J_   > 40 5D C5 4A 5F 01 00 00 A0 0E C5 4A 5F 01 00 00 
{274} normal block at 0x0000015F4AC55BB0, 16 bytes long.
 Data: <&#240;a&#197;J_           > F0 61 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015F4AC557A0, 16 bytes long.
 Data: <&#200;a&#197;J_           > C8 61 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015F4AC509C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000015F4AC55C00, 16 bytes long.
 Data: <&#160;a&#197;J_           > A0 61 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015F4AC50CC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000015F4AC55750, 16 bytes long.
 Data: <&#232;`&#197;J_           > E8 60 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015F4AC555C0, 16 bytes long.
 Data: <&#192;`&#197;J_           > C0 60 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015F4AC55160, 16 bytes long.
 Data: < `&#197;J_           > 98 60 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015F4AC55430, 16 bytes long.
 Data: <p`&#197;J_           > 70 60 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015F4AC55340, 16 bytes long.
 Data: <H`&#197;J_           > 48 60 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015F4AC550C0, 16 bytes long.
 Data: < `&#197;J_           > 20 60 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015F4AC55A20, 16 bytes long.
 Data: < G&#197;J_           > 00 47 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015F4AC54700, 40 bytes long.
 Data: < Z&#197;J_   0<&#151;L_   > 20 5A C5 4A 5F 01 00 00 30 3C 97 4C 5F 01 00 00 
{260} normal block at 0x0000015F4AC55930, 16 bytes long.
 Data: < `&#197;J_           > 00 60 C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015F4AC558E0, 16 bytes long.
 Data: <&#216;_&#197;J_           > D8 5F C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015F4AC50BA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000015F4AC55610, 16 bytes long.
 Data: <&#176;_&#197;J_           > B0 5F C5 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015F4AC55FB0, 992 bytes long.
 Data: < V&#197;J_   &#160; &#197;J_   > 10 56 C5 4A 5F 01 00 00 A0 0B C5 4A 5F 01 00 00 
{92} normal block at 0x0000015F4AC50C00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000015F4AC4D5B0, 16 bytes long.
 Data: <&#192;&#199;&#195;J_           > C0 C7 C3 4A 5F 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000015F4AC3C7C0, 40 bytes long.
 Data: <&#176;&#213;&#196;J_     &#197;J_   > B0 D5 C4 4A 5F 01 00 00 00 0C C5 4A 5F 01 00 00 
{69} normal block at 0x0000015F4AC4D470, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015F4AC4D100, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015F4AC4D9C0, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015F4AC4D970, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015F4AC4D8D0, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015F4AC4D420, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015F4AC4D4C0, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015F4AC4D3D0, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015F4AC4D830, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015F4AC4D1F0, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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