Task 38629035

Name PTP1B_A12_A18_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND5938_0
Workunit 31578588
Created 25 Apr 2026, 0:31:49 UTC
Sent 25 Apr 2026, 0:31:56 UTC
Report deadline 30 Apr 2026, 0:31:56 UTC
Received 25 Apr 2026, 5:30:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651905
Run time 4 hours 22 min 5 sec
CPU time 3 hours 38 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,629.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 601.01 MB
Peak swap size 6.76 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:08:56 (47776): wrapper (7.9.26016): starting
04:08:56 (47776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
run.bat
run.sh
04:08:57 (47776): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:08:57 (47776): 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
08:30:08 (47776): C:/Windows/system32/cmd.exe exited; CPU time 13085.703125
08:30:08 (47776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 199692715 bytes.
Dumping objects ->
{3835549} normal block at 0x000002522FE538D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835538} normal block at 0x000002522FE53E80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x000002522FE53860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835516} normal block at 0x000002522FE53BE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835505} normal block at 0x000002522FE537F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835474} normal block at 0x0000025231B46E00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835463} normal block at 0x0000025231BD3830, 155 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) : {3835460} normal block at 0x000002522FE4D6C0, 8 bytes long.
 Data: <  .0R   > 00 00 2E 30 52 02 00 00 
{3834687} normal block at 0x0000025231BD3C90, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002522FE4DCB0, 8 bytes long.
 Data: <&#224;7&#186;1R   > E0 37 BA 31 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002522FE40950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002522FE416E0, 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 0x000002522FE54C70, 16 bytes long.
 Data: <&#232;V&#229;/R           > E8 56 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002522FE54D10, 16 bytes long.
 Data: <&#192;V&#229;/R           > C0 56 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002522FE51540, 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 0x000002522FE54450, 16 bytes long.
 Data: < V&#229;/R           > 98 56 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002522FE54CC0, 16 bytes long.
 Data: <pV&#229;/R           > 70 56 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002522FE55260, 16 bytes long.
 Data: <HV&#229;/R           > 48 56 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002522FE55210, 16 bytes long.
 Data: < V&#229;/R           > 20 56 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002522FE53EF0, 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 0x000002522FE54D60, 16 bytes long.
 Data: < &#179;&#227;/R           > 18 B3 E3 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002522FE50820, 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 0x000002522FE549F0, 16 bytes long.
 Data: <&#240;&#178;&#227;/R           > F0 B2 E3 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002522FE551C0, 16 bytes long.
 Data: <&#200;&#178;&#227;/R           > C8 B2 E3 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002522FE55120, 16 bytes long.
 Data: <&#160;&#178;&#227;/R           > A0 B2 E3 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002522FE54900, 16 bytes long.
 Data: <x&#178;&#227;/R           > 78 B2 E3 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002522FE55170, 16 bytes long.
 Data: <P&#178;&#227;/R           > 50 B2 E3 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002522FE54B30, 16 bytes long.
 Data: <(&#178;&#227;/R           > 28 B2 E3 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002522FE50880, 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 0x000002522FE550D0, 16 bytes long.
 Data: < &#178;&#227;/R           > 00 B2 E3 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002522FE3B200, 320 bytes long.
 Data: <&#208;P&#229;/R   &#128; &#229;/R   > D0 50 E5 2F 52 02 00 00 80 08 E5 2F 52 02 00 00 
{273} normal block at 0x000002522FE54400, 16 bytes long.
 Data: < V&#229;/R           > 00 56 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002522FE549A0, 16 bytes long.
 Data: <&#216;U&#229;/R           > D8 55 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002522FE512A0, 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 0x000002522FE54F40, 16 bytes long.
 Data: <&#176;U&#229;/R           > B0 55 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002522FE50B20, 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 0x000002522FE54720, 16 bytes long.
 Data: <&#248;T&#229;/R           > F8 54 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002522FE54DB0, 16 bytes long.
 Data: <&#208;T&#229;/R           > D0 54 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002522FE54C20, 16 bytes long.
 Data: <&#168;T&#229;/R           > A8 54 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002522FE55080, 16 bytes long.
 Data: <&#128;T&#229;/R           > 80 54 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002522FE55300, 16 bytes long.
 Data: <XT&#229;/R           > 58 54 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002522FE55350, 16 bytes long.
 Data: <0T&#229;/R           > 30 54 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002522FE546D0, 16 bytes long.
 Data: <&#192;<&#229;/R           > C0 3C E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002522FE53CC0, 40 bytes long.
 Data: <&#208;F&#229;/R    n&#180;1R   > D0 46 E5 2F 52 02 00 00 00 6E B4 31 52 02 00 00 
{259} normal block at 0x000002522FE54FE0, 16 bytes long.
 Data: < T&#229;/R           > 10 54 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002522FE548B0, 16 bytes long.
 Data: <&#232;S&#229;/R           > E8 53 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002522FE50AC0, 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 0x000002522FE552B0, 16 bytes long.
 Data: <&#192;S&#229;/R           > C0 53 E5 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002522FE553C0, 992 bytes long.
 Data: <&#176;R&#229;/R   &#192; &#229;/R   > B0 52 E5 2F 52 02 00 00 C0 0A E5 2F 52 02 00 00 
{91} normal block at 0x000002522FE513C0, 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 0x000002522FE4D440, 16 bytes long.
 Data: < &#241;&#227;/R           > 10 F1 E3 2F 52 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002522FE3F110, 40 bytes long.
 Data: <@&#212;&#228;/R   &#192; &#229;/R   > 40 D4 E4 2F 52 02 00 00 C0 13 E5 2F 52 02 00 00 
{68} normal block at 0x000002522FE4DDF0, 16 bytes long.
 Data: <&#128;&#234;@'&#246;           > 80 EA 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002522FE4DB20, 16 bytes long.
 Data: <@&#233;@'&#246;           > 40 E9 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002522FE4D670, 16 bytes long.
 Data: <&#248;W='&#246;           > F8 57 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002522FE4D8F0, 16 bytes long.
 Data: <&#216;W='&#246;           > D8 57 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002522FE4CFE0, 16 bytes long.
 Data: <P ='&#246;           > 50 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002522FE4DC10, 16 bytes long.
 Data: <0 ='&#246;           > 30 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002522FE4D1C0, 16 bytes long.
 Data: <&#224; ='&#246;           > E0 02 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002522FE4D350, 16 bytes long.
 Data: <  ='&#246;           > 10 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002522FE4DC60, 16 bytes long.
 Data: <p ='&#246;           > 70 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002522FE4D0D0, 16 bytes long.
 Data: < &#192;;'&#246;           > 18 C0 3B 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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