Task 38598721

Name TYK2_A15_A13_r0_3-QUICO_ATM_GAFF2_NAGL_TYK2-1-5-RND8994_0
Workunit 31553795
Created 8 Apr 2026, 11:32:30 UTC
Sent 8 Apr 2026, 11:32:31 UTC
Report deadline 13 Apr 2026, 11:32:31 UTC
Received 9 Apr 2026, 1:41:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 28 min 48 sec
CPU time 3 hours 9 min 52 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 697.64 MB
Peak swap size 13.00 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:12:22 (17220): wrapper (7.9.26016): starting
18:12:22 (17220): 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
18:12:23 (17220): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:12:23 (17220): 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
21:40:18 (17220): C:/Windows/system32/cmd.exe exited; CPU time 11392.500000
21:40:18 (17220): 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: 278706291 bytes.
Dumping objects ->
{3835270} normal block at 0x00000203030DD570, 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 0x00000203014047D0, 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 0x0000020301404D80, 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 0x00000203014048B0, 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 0x0000020301404D10, 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 0x0000020303126E00, 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 0x000002030146A4B0, 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 0x00000203013FD020, 8 bytes long.
 Data: <        > 00 00 7F 01 03 02 00 00 
{3834563} normal block at 0x0000020301469C90, 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 0x00000203013FD110, 8 bytes long.
 Data: < 9      > 80 39 18 03 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000203013F1070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000203013F1FB0, 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 0x0000020301405880, 16 bytes long.
 Data: <xe@             > 78 65 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020301405650, 16 bytes long.
 Data: <Pe@             > 50 65 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020301401060, 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 0x0000020301405B50, 16 bytes long.
 Data: <(e@             > 28 65 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000203014056F0, 16 bytes long.
 Data: < e@             > 00 65 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020301405EC0, 16 bytes long.
 Data: <&#216;d@             > D8 64 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020301406000, 16 bytes long.
 Data: <&#176;d@             > B0 64 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020301404BC0, 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 0x00000203014060F0, 16 bytes long.
 Data: <  ?             > 98 16 3F 01 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020301401660, 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 0x00000203014061E0, 16 bytes long.
 Data: <p ?             > 70 16 3F 01 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000203014057E0, 16 bytes long.
 Data: <H ?             > 48 16 3F 01 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020301405E70, 16 bytes long.
 Data: <  ?             > 20 16 3F 01 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020301406140, 16 bytes long.
 Data: <&#248; ?             > F8 15 3F 01 03 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020301405920, 16 bytes long.
 Data: <&#208; ?             > D0 15 3F 01 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020301405830, 16 bytes long.
 Data: <&#168; ?             > A8 15 3F 01 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020301401600, 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 0x0000020301406190, 16 bytes long.
 Data: <  ?             > 80 15 3F 01 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000203013F1580, 320 bytes long.
 Data: < a@       @     > 90 61 40 01 03 02 00 00 00 16 40 01 03 02 00 00 
{274} normal block at 0x00000203014059C0, 16 bytes long.
 Data: < d@             > 90 64 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020301405F60, 16 bytes long.
 Data: <hd@             > 68 64 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000203014012A0, 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 0x0000020301405E20, 16 bytes long.
 Data: <@d@             > 40 64 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020301400E20, 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 0x0000020301405380, 16 bytes long.
 Data: < c@             > 88 63 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020301405B00, 16 bytes long.
 Data: <`c@             > 60 63 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020301405600, 16 bytes long.
 Data: <8c@             > 38 63 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020301405D80, 16 bytes long.
 Data: < c@             > 10 63 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020301405D30, 16 bytes long.
 Data: <&#232;b@             > E8 62 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020301405790, 16 bytes long.
 Data: <&#192;b@             > C0 62 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000203014060A0, 16 bytes long.
 Data: <@H@             > 40 48 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020301404840, 40 bytes long.
 Data: <&#160;`@      n      > A0 60 40 01 03 02 00 00 00 6E 12 03 03 02 00 00 
{260} normal block at 0x0000020301405510, 16 bytes long.
 Data: <&#160;b@             > A0 62 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020301405740, 16 bytes long.
 Data: <xb@             > 78 62 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020301400E80, 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 0x0000020301405560, 16 bytes long.
 Data: <Pb@             > 50 62 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020301406250, 992 bytes long.
 Data: <`U@       @     > 60 55 40 01 03 02 00 00 80 0E 40 01 03 02 00 00 
{92} normal block at 0x0000020301401420, 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 0x00000203013FD0C0, 16 bytes long.
 Data: <  @             > 90 06 40 01 03 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020301400690, 40 bytes long.
 Data: <&#192;&#208;?       @     > C0 D0 3F 01 03 02 00 00 20 14 40 01 03 02 00 00 
{69} normal block at 0x00000203013FD570, 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 0x00000203013FD520, 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 0x00000203013FDD90, 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 0x00000203013FD4D0, 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 0x00000203013FD7F0, 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 0x00000203013FD3E0, 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 0x00000203013FD840, 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 0x00000203013FDDE0, 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 0x00000203013FDCA0, 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 0x00000203013FD430, 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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