Task 38613861

Name TYK2_A12_A05_r0_3-QUICO_ATM_OpenFF_TYK2-2-6-RND1212_0
Workunit 31566278
Created 17 Apr 2026, 3:04:08 UTC
Sent 17 Apr 2026, 3:04:13 UTC
Report deadline 22 Apr 2026, 3:04:13 UTC
Received 17 Apr 2026, 11:10:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 5 hours 28 min 14 sec
CPU time 5 hours 11 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,303.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.92 MB
Peak swap size 6.83 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:42:11 (11280): wrapper (7.9.26016): starting
06:42:11 (11280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
06:42:12 (11280): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:42:12 (11280): 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
12:09:19 (11280): C:/Windows/system32/cmd.exe exited; CPU time 18692.703125
12:09:19 (11280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 266560301 bytes.
Dumping objects ->
{3835306} normal block at 0x0000015436343590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x00000154344F4B00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x00000154344F4A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x00000154344F45C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000154344F4C50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x00000154362B7200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000154362CE2C0, 102 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) : {3835217} normal block at 0x00000154344EDBA0, 8 bytes long.
 Data: <  &#158;4T   > 00 00 9E 34 54 01 00 00 
{3834571} normal block at 0x00000154362CEA50, 102 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 0x00000154344EDC90, 8 bytes long.
 Data: <&#208;&#213;M4T   > D0 D5 4D 34 54 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000154344E13C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000154344E2560, 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 0x00000154344F5DB0, 16 bytes long.
 Data: <&#184;dO4T           > B8 64 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000154344F56D0, 16 bytes long.
 Data: < dO4T           > 90 64 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000154344F0E60, 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 0x00000154344F5E00, 16 bytes long.
 Data: <hdO4T           > 68 64 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000154344F5F90, 16 bytes long.
 Data: <@dO4T           > 40 64 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000154344F5540, 16 bytes long.
 Data: < dO4T           > 18 64 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000154344F5360, 16 bytes long.
 Data: <&#240;cO4T           > F0 63 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000154344F4780, 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 0x00000154344F58B0, 16 bytes long.
 Data: <&#232;&#252;M4T           > E8 FC 4D 34 54 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000154344F0920, 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 0x00000154344F60D0, 16 bytes long.
 Data: <&#192;&#252;M4T           > C0 FC 4D 34 54 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000154344F5D60, 16 bytes long.
 Data: < &#252;M4T           > 98 FC 4D 34 54 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000154344F54F0, 16 bytes long.
 Data: <p&#252;M4T           > 70 FC 4D 34 54 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000154344F5D10, 16 bytes long.
 Data: <H&#252;M4T           > 48 FC 4D 34 54 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000154344F5CC0, 16 bytes long.
 Data: < &#252;M4T           > 20 FC 4D 34 54 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000154344F5EA0, 16 bytes long.
 Data: <&#248;&#251;M4T           > F8 FB 4D 34 54 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000154344F0C80, 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 0x00000154344F5680, 16 bytes long.
 Data: <&#208;&#251;M4T           > D0 FB 4D 34 54 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000154344DFBD0, 320 bytes long.
 Data: < VO4T     O4T   > 80 56 4F 34 54 01 00 00 80 0C 4F 34 54 01 00 00 
{274} normal block at 0x00000154344F55E0, 16 bytes long.
 Data: <&#208;cO4T           > D0 63 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000154344F5BD0, 16 bytes long.
 Data: <&#168;cO4T           > A8 63 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000154344F0E00, 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 0x00000154344F5C20, 16 bytes long.
 Data: < cO4T           > 80 63 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000154344F0EC0, 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 0x00000154344F5630, 16 bytes long.
 Data: <&#200;bO4T           > C8 62 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000154344F5C70, 16 bytes long.
 Data: <&#160;bO4T           > A0 62 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000154344F5270, 16 bytes long.
 Data: <xbO4T           > 78 62 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000154344F5B30, 16 bytes long.
 Data: <PbO4T           > 50 62 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000154344F51D0, 16 bytes long.
 Data: <(bO4T           > 28 62 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000154344F59A0, 16 bytes long.
 Data: < bO4T           > 00 62 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000154344F5F40, 16 bytes long.
 Data: < GO4T           > 10 47 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000154344F4710, 40 bytes long.
 Data: <@_O4T    r+6T   > 40 5F 4F 34 54 01 00 00 00 72 2B 36 54 01 00 00 
{260} normal block at 0x00000154344F5310, 16 bytes long.
 Data: <&#224;aO4T           > E0 61 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000154344F54A0, 16 bytes long.
 Data: <&#184;aO4T           > B8 61 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000154344F0DA0, 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 0x00000154344F5590, 16 bytes long.
 Data: < aO4T           > 90 61 4F 34 54 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000154344F6190, 992 bytes long.
 Data: < UO4T   &#160; O4T   > 90 55 4F 34 54 01 00 00 A0 0D 4F 34 54 01 00 00 
{92} normal block at 0x00000154344F0800, 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 0x00000154344ED790, 16 bytes long.
 Data: <0&#209;M4T           > 30 D1 4D 34 54 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000154344DD130, 40 bytes long.
 Data: < &#215;N4T     O4T   > 90 D7 4E 34 54 01 00 00 00 08 4F 34 54 01 00 00 
{69} normal block at 0x00000154344EDB50, 16 bytes long.
 Data: < &#234;&#241;H&#247;           > 80 EA F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000154344ED600, 16 bytes long.
 Data: <@&#233;&#241;H&#247;           > 40 E9 F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000154344EDDD0, 16 bytes long.
 Data: <&#248;W&#238;H&#247;           > F8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000154344ED2E0, 16 bytes long.
 Data: <&#216;W&#238;H&#247;           > D8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000154344ED7E0, 16 bytes long.
 Data: <P &#238;H&#247;           > 50 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000154344EDD80, 16 bytes long.
 Data: <0 &#238;H&#247;           > 30 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000154344ED920, 16 bytes long.
 Data: <&#224; &#238;H&#247;           > E0 02 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000154344ED560, 16 bytes long.
 Data: <  &#238;H&#247;           > 10 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000154344ED380, 16 bytes long.
 Data: <p &#238;H&#247;           > 70 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000154344EDD30, 16 bytes long.
 Data: < &#192;&#236;H&#247;           > 18 C0 EC 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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