Task 38626771

Name PTP1B_A08_A16_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND6187_0
Workunit 31576825
Created 24 Apr 2026, 9:48:57 UTC
Sent 24 Apr 2026, 9:49:01 UTC
Report deadline 29 Apr 2026, 9:49:01 UTC
Received 24 Apr 2026, 12:45:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652229
Run time 2 hours 56 min 46 sec
CPU time 2 hours 58 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 59,039.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.19 MB
Peak swap size 9.91 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:49:57 (8416): wrapper (7.9.26016): starting
11:49:57 (8416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A16_0.pdb
QB_A08_A16_0.xml
QB_A08_A16.inpcrd
QB_A08_A16_input.yaml
QB_A08_A16.pdb
QB_A08_A16.prmtop
QB_A08_A16_sys.xml
run.bat
run.sh
11:49:58 (8416): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:49:58 (8416): 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
14:45:32 (8416): C:/Windows/system32/cmd.exe exited; CPU time 10730.890625
14:45:32 (8416): 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: 131648851 bytes.
Dumping objects ->
{3835456} normal block at 0x000002C68A320760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000002C68A320F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x000002C68A3214F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835423} normal block at 0x000002C6886C7B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835412} normal block at 0x000002C6886C79F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835381} normal block at 0x000002C68A36B220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835370} normal block at 0x000002C68A3822E0, 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) : {3835367} normal block at 0x000002C6886BEA40, 8 bytes long.
 Data: <  d &#198;   > 00 00 64 88 C6 02 00 00 
{3834649} normal block at 0x000002C68A3825A0, 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 0x000002C6886BE9F0, 8 bytes long.
 Data: <&#192;&#214;7&#138;&#198;   > C0 D6 37 8A C6 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002C6886B6090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C6886B4B20, 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 0x000002C6886C9190, 16 bytes long.
 Data: <x&#159;l &#198;           > 78 9F 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C6886C9AA0, 16 bytes long.
 Data: <P&#159;l &#198;           > 50 9F 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C6886C4EA0, 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 0x000002C6886C8F10, 16 bytes long.
 Data: <(&#159;l &#198;           > 28 9F 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C6886C99B0, 16 bytes long.
 Data: < &#159;l &#198;           > 00 9F 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C6886C8FB0, 16 bytes long.
 Data: <&#216;&#158;l &#198;           > D8 9E 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C6886C8EC0, 16 bytes long.
 Data: <&#176;&#158;l &#198;           > B0 9E 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C6886C7440, 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 0x000002C6886C9960, 16 bytes long.
 Data: <HCl &#198;           > 48 43 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C6886C4480, 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 0x000002C6886C9140, 16 bytes long.
 Data: < Cl &#198;           > 20 43 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C6886C9780, 16 bytes long.
 Data: <&#248;Bl &#198;           > F8 42 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C6886C96E0, 16 bytes long.
 Data: <&#208;Bl &#198;           > D0 42 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C6886C8E70, 16 bytes long.
 Data: <&#168;Bl &#198;           > A8 42 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C6886C9BE0, 16 bytes long.
 Data: < Bl &#198;           > 80 42 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C6886C94B0, 16 bytes long.
 Data: <XBl &#198;           > 58 42 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C6886C4FC0, 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 0x000002C6886C8E20, 16 bytes long.
 Data: <0Bl &#198;           > 30 42 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C6886C4230, 320 bytes long.
 Data: < &#142;l &#198;   &#192;Ol &#198;   > 20 8E 6C 88 C6 02 00 00 C0 4F 6C 88 C6 02 00 00 
{274} normal block at 0x000002C6886C9460, 16 bytes long.
 Data: < &#158;l &#198;           > 90 9E 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C6886C9730, 16 bytes long.
 Data: <h&#158;l &#198;           > 68 9E 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C6886C4780, 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 0x000002C6886C95F0, 16 bytes long.
 Data: <@&#158;l &#198;           > 40 9E 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C6886C48A0, 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 0x000002C6886C9820, 16 bytes long.
 Data: <  l &#198;           > 88 9D 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C6886C9690, 16 bytes long.
 Data: <` l &#198;           > 60 9D 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C6886C9410, 16 bytes long.
 Data: <8 l &#198;           > 38 9D 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C6886C9910, 16 bytes long.
 Data: <  l &#198;           > 10 9D 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C6886C98C0, 16 bytes long.
 Data: <&#232;&#156;l &#198;           > E8 9C 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C6886C9A00, 16 bytes long.
 Data: <&#192;&#156;l &#198;           > C0 9C 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C6886C8DD0, 16 bytes long.
 Data: <0xl &#198;           > 30 78 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C6886C7830, 40 bytes long.
 Data: <&#208; l &#198;    &#178;6&#138;&#198;   > D0 8D 6C 88 C6 02 00 00 20 B2 36 8A C6 02 00 00 
{260} normal block at 0x000002C6886C9A50, 16 bytes long.
 Data: <&#160;&#156;l &#198;           > A0 9C 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C6886C9550, 16 bytes long.
 Data: <x&#156;l &#198;           > 78 9C 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C6886C5020, 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 0x000002C6886C9870, 16 bytes long.
 Data: <P&#156;l &#198;           > 50 9C 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C6886C9C50, 992 bytes long.
 Data: <p l &#198;    Pl &#198;   > 70 98 6C 88 C6 02 00 00 20 50 6C 88 C6 02 00 00 
{92} normal block at 0x000002C6886C4E40, 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 0x000002C6886BE900, 16 bytes long.
 Data: <&#192;wl &#198;           > C0 77 6C 88 C6 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002C6886C77C0, 40 bytes long.
 Data: < &#233;k &#198;   @Nl &#198;   > 00 E9 6B 88 C6 02 00 00 40 4E 6C 88 C6 02 00 00 
{69} normal block at 0x000002C6886BE4F0, 16 bytes long.
 Data: < &#234;l&#238;&#246;           > 80 EA 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C6886BE950, 16 bytes long.
 Data: <@&#233;l&#238;&#246;           > 40 E9 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C6886BDE60, 16 bytes long.
 Data: <&#248;Wi&#238;&#246;           > F8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C6886BE4A0, 16 bytes long.
 Data: <&#216;Wi&#238;&#246;           > D8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C6886BE220, 16 bytes long.
 Data: <P i&#238;&#246;           > 50 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C6886BE450, 16 bytes long.
 Data: <0 i&#238;&#246;           > 30 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C6886BE360, 16 bytes long.
 Data: <&#224; i&#238;&#246;           > E0 02 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C6886BE1D0, 16 bytes long.
 Data: <  i&#238;&#246;           > 10 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C6886BDBE0, 16 bytes long.
 Data: <p i&#238;&#246;           > 70 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C6886BE0E0, 16 bytes long.
 Data: < &#192;g&#238;&#246;           > 18 C0 67 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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