Task 38623685

Name TYK2_A12_A08_r0_1-QUICO_ATM_OpenFF_TYK2-4-6-RND3941_0
Workunit 31574259
Created 21 Apr 2026, 19:57:38 UTC
Sent 21 Apr 2026, 19:57:39 UTC
Report deadline 26 Apr 2026, 19:57:39 UTC
Received 23 Apr 2026, 17:35:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 16 hours 8 min 42 sec
CPU time 15 hours 19 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 605.97 MB
Peak swap size 3.68 GB
Peak disk usage 4.48 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:14:21 (9052): wrapper (7.9.26016): starting
17:14:21 (9052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
run.bat
run.sh
17:14:26 (9052): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:14:26 (9052): 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.
15:30:42 (1916): wrapper (7.9.26016): starting
15:30:42 (1916): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\0\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
19:34:12 (1916): C:/Windows/system32/cmd.exe exited; CPU time 13932.000000
19:34:12 (1916): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 164796036 bytes.
Dumping objects ->
{3849815} normal block at 0x000002464077A220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849804} normal block at 0x000002464077A8B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849793} normal block at 0x000002464077AB50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849782} normal block at 0x000002464077A840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849771} normal block at 0x000002464077A7D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849740} normal block at 0x0000024642279D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849729} normal block at 0x00000246407A17B0, 145 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) : {3849726} normal block at 0x000002464074B6C0, 8 bytes long.
 Data: <  p@F   > 00 00 70 40 46 02 00 00 
{3849178} normal block at 0x00000246407A1200, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848638} normal block at 0x000002464074B850, 8 bytes long.
 Data: <px-BF   > 70 78 2D 42 46 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000024640757D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002464074CBD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000246407571A0, 16 bytes long.
 Data: < |u@F           > 08 7C 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024640757240, 16 bytes long.
 Data: <&#224;{u@F           > E0 7B 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000246407506C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000024640756A70, 16 bytes long.
 Data: <&#184;{u@F           > B8 7B 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024640756ED0, 16 bytes long.
 Data: < {u@F           > 90 7B 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024640757150, 16 bytes long.
 Data: <h{u@F           > 68 7B 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024640756E80, 16 bytes long.
 Data: <@{u@F           > 40 7B 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024640752040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000024640756A20, 16 bytes long.
 Data: <H&#255;s@F           > 48 FF 73 40 46 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024640750660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000246407568E0, 16 bytes long.
 Data: < &#255;s@F           > 20 FF 73 40 46 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024640756750, 16 bytes long.
 Data: <&#248;&#254;s@F           > F8 FE 73 40 46 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000246407569D0, 16 bytes long.
 Data: <&#208;&#254;s@F           > D0 FE 73 40 46 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024640756700, 16 bytes long.
 Data: <&#168;&#254;s@F           > A8 FE 73 40 46 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000246407565C0, 16 bytes long.
 Data: < &#254;s@F           > 80 FE 73 40 46 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024640756DE0, 16 bytes long.
 Data: <X&#254;s@F           > 58 FE 73 40 46 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024640750FC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000024640757060, 16 bytes long.
 Data: <0&#254;s@F           > 30 FE 73 40 46 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002464073FE30, 320 bytes long.
 Data: <`pu@F   &#192; u@F   > 60 70 75 40 46 02 00 00 C0 0F 75 40 46 02 00 00 
{273} normal block at 0x0000024640756D40, 16 bytes long.
 Data: < {u@F           > 20 7B 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024640756520, 16 bytes long.
 Data: <&#248;zu@F           > F8 7A 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024640750600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000024640756FC0, 16 bytes long.
 Data: <&#208;zu@F           > D0 7A 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024640750D20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000024640756CA0, 16 bytes long.
 Data: < zu@F           > 18 7A 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024640757100, 16 bytes long.
 Data: <&#240;yu@F           > F0 79 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024640756F70, 16 bytes long.
 Data: <&#200;yu@F           > C8 79 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024640756C50, 16 bytes long.
 Data: <&#160;yu@F           > A0 79 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024640756570, 16 bytes long.
 Data: <xyu@F           > 78 79 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024640756E30, 16 bytes long.
 Data: <Pyu@F           > 50 79 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000246407570B0, 16 bytes long.
 Data: < %u@F           > 10 25 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024640752510, 40 bytes long.
 Data: <&#176;pu@F     'BF   > B0 70 75 40 46 02 00 00 80 9D 27 42 46 02 00 00 
{259} normal block at 0x0000024640757470, 16 bytes long.
 Data: <0yu@F           > 30 79 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024640757010, 16 bytes long.
 Data: < yu@F           > 08 79 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024640751260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000246407566B0, 16 bytes long.
 Data: <&#224;xu@F           > E0 78 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000246407578E0, 992 bytes long.
 Data: <&#176;fu@F   ` u@F   > B0 66 75 40 46 02 00 00 60 12 75 40 46 02 00 00 
{91} normal block at 0x0000024640750BA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002464074B9E0, 16 bytes long.
 Data: <0$u@F           > 30 24 75 40 46 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024640752430, 40 bytes long.
 Data: <&#224;&#185;t@F   &#160; u@F   > E0 B9 74 40 46 02 00 00 A0 0B 75 40 46 02 00 00 
{68} normal block at 0x000002464074BE40, 16 bytes long.
 Data: < &#234;&#222;&#213;&#246;           > 80 EA DE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002464074B620, 16 bytes long.
 Data: <@&#233;&#222;&#213;&#246;           > 40 E9 DE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002464074C0C0, 16 bytes long.
 Data: <&#248;W&#219;&#213;&#246;           > F8 57 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002464074B760, 16 bytes long.
 Data: <&#216;W&#219;&#213;&#246;           > D8 57 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002464074BC60, 16 bytes long.
 Data: <P &#219;&#213;&#246;           > 50 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002464074C250, 16 bytes long.
 Data: <0 &#219;&#213;&#246;           > 30 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002464074B940, 16 bytes long.
 Data: <&#224; &#219;&#213;&#246;           > E0 02 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002464074BB70, 16 bytes long.
 Data: <  &#219;&#213;&#246;           > 10 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002464074C570, 16 bytes long.
 Data: <p &#219;&#213;&#246;           > 70 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002464074BBC0, 16 bytes long.
 Data: < &#192;&#217;&#213;&#246;           > 18 C0 D9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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