Task 38624432

Name TYK2_A15_A05_r0_1-QUICO_ATM_OpenFF_TYK2-3-6-RND8051_0
Workunit 31574818
Created 22 Apr 2026, 23:25:23 UTC
Sent 22 Apr 2026, 23:25:27 UTC
Report deadline 27 Apr 2026, 23:25:27 UTC
Received 23 Apr 2026, 2:08:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 42 min 23 sec
CPU time 2 hours 42 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.12 MB
Peak swap size 10.04 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
01:26:36 (30740): wrapper (7.9.26016): starting
01:26:36 (30740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A05_0.pdb
QB_A15_A05_0.xml
QB_A15_A05.inpcrd
QB_A15_A05_input.yaml
QB_A15_A05.pdb
QB_A15_A05.prmtop
QB_A15_A05_sys.xml
run.bat
run.sh
01:26:37 (30740): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:26:37 (30740): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
04:07:05 (30740): C:/Windows/system32/cmd.exe exited; CPU time 9743.062500
04:07:05 (30740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 193134837 bytes.
Dumping objects ->
{3835638} normal block at 0x000002553136D6D0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x000002553136D820, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x000002552F6F5300, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x000002552F6F53E0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x000002552F6F5290, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x00000255313B9220, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x00000255313C9380, 195 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) : {3835549} normal block at 0x000002552F6EDE60, 8 bytes long.
 Data: <  l/U   > 00 00 6C 2F 55 02 00 00 
{3834728} normal block at 0x00000255313C9080, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002552F6ED7D0, 8 bytes long.
 Data: < &#217;m/U   > 90 D9 6D 2F 55 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002552F6E1140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002552F6E1D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002552F6F6080, 16 bytes long.
 Data: <(mo/U           > 28 6D 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002552F6F5FE0, 16 bytes long.
 Data: < mo/U           > 00 6D 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002552F6EF8D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002552F6F5E50, 16 bytes long.
 Data: <&#216;lo/U           > D8 6C 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002552F6F5AE0, 16 bytes long.
 Data: <&#176;lo/U           > B0 6C 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002552F6F5A90, 16 bytes long.
 Data: < lo/U           > 88 6C 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002552F6F5B80, 16 bytes long.
 Data: <`lo/U           > 60 6C 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002552F6F5060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002552F6F6350, 16 bytes long.
 Data: <&#232;&#244;m/U           > E8 F4 6D 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002552F6EFD50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002552F6F64E0, 16 bytes long.
 Data: <&#192;&#244;m/U           > C0 F4 6D 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002552F6F5A40, 16 bytes long.
 Data: < &#244;m/U           > 98 F4 6D 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002552F6F5D10, 16 bytes long.
 Data: <p&#244;m/U           > 70 F4 6D 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002552F6F6940, 16 bytes long.
 Data: <H&#244;m/U           > 48 F4 6D 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002552F6F6210, 16 bytes long.
 Data: < &#244;m/U           > 20 F4 6D 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002552F6F6260, 16 bytes long.
 Data: <&#248;&#243;m/U           > F8 F3 6D 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002552F6EFCF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002552F6F5E00, 16 bytes long.
 Data: <&#208;&#243;m/U           > D0 F3 6D 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002552F6DF3D0, 320 bytes long.
 Data: < ^o/U   &#240;&#252;n/U   > 00 5E 6F 2F 55 02 00 00 F0 FC 6E 2F 55 02 00 00 
{272} normal block at 0x000002552F6F68F0, 16 bytes long.
 Data: <@lo/U           > 40 6C 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002552F6F68A0, 16 bytes long.
 Data: < lo/U           > 18 6C 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002552F6EF870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002552F6F5CC0, 16 bytes long.
 Data: <&#240;ko/U           > F0 6B 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002552F6F05F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002552F6F6760, 16 bytes long.
 Data: <8ko/U           > 38 6B 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002552F6F6170, 16 bytes long.
 Data: < ko/U           > 10 6B 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002552F6F6300, 16 bytes long.
 Data: <&#232;jo/U           > E8 6A 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002552F6F5D60, 16 bytes long.
 Data: <&#192;jo/U           > C0 6A 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002552F6F6030, 16 bytes long.
 Data: < jo/U           > 98 6A 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002552F6F6580, 16 bytes long.
 Data: <pjo/U           > 70 6A 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002552F6F5F90, 16 bytes long.
 Data: <&#192;To/U           > C0 54 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002552F6F54C0, 40 bytes long.
 Data: < _o/U    &#146;;1U   > 90 5F 6F 2F 55 02 00 00 20 92 3B 31 55 02 00 00 
{258} normal block at 0x000002552F6F5C70, 16 bytes long.
 Data: <Pjo/U           > 50 6A 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002552F6F60D0, 16 bytes long.
 Data: <(jo/U           > 28 6A 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002552F6EF810, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002552F6F6670, 16 bytes long.
 Data: < jo/U           > 00 6A 6F 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002552F6F6A00, 992 bytes long.
 Data: <pfo/U    &#248;n/U   > 70 66 6F 2F 55 02 00 00 10 F8 6E 2F 55 02 00 00 
{90} normal block at 0x000002552F6F0350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002552F6EDE10, 16 bytes long.
 Data: <&#208;&#240;m/U           > D0 F0 6D 2F 55 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002552F6DF0D0, 40 bytes long.
 Data: < &#222;n/U   P o/U   > 10 DE 6E 2F 55 02 00 00 50 03 6F 2F 55 02 00 00 
{67} normal block at 0x000002552F6ED9B0, 16 bytes long.
 Data: < &#234;zF&#247;           > 80 EA 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002552F6ED730, 16 bytes long.
 Data: <@&#233;zF&#247;           > 40 E9 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002552F6EDAA0, 16 bytes long.
 Data: <&#248;WwF&#247;           > F8 57 77 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002552F6EDFA0, 16 bytes long.
 Data: <&#216;WwF&#247;           > D8 57 77 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002552F6ED550, 16 bytes long.
 Data: <P wF&#247;           > 50 04 77 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002552F6EDF00, 16 bytes long.
 Data: <0 wF&#247;           > 30 04 77 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002552F6ED690, 16 bytes long.
 Data: <&#224; wF&#247;           > E0 02 77 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002552F6ED500, 16 bytes long.
 Data: <  wF&#247;           > 10 04 77 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002552F6ED6E0, 16 bytes long.
 Data: <p wF&#247;           > 70 04 77 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002552F6EDB40, 16 bytes long.
 Data: < &#192;uF&#247;           > 18 C0 75 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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