Task 38620609

Name p38_A27_A31_r0_3-QUICO_ATM_OpenFF_p38-5-6-RND4349_0
Workunit 31571747
Created 19 Apr 2026, 10:18:25 UTC
Sent 19 Apr 2026, 10:18:32 UTC
Report deadline 24 Apr 2026, 10:18:32 UTC
Received 20 Apr 2026, 14:09:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630396
Run time 10 hours 7 min 33 sec
CPU time 10 hours 7 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,960.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.33 MB
Peak swap size 9.10 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:54:22 (26244): wrapper (7.9.26016): starting
12:54:22 (26244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
12:54:24 (26244): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:54:24 (26244): 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
22:55:49 (26244): C:/Windows/system32/cmd.exe exited; CPU time 36453.015625
22:55:49 (26244): 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: 647381067 bytes.
Dumping objects ->
{3835462} normal block at 0x00000260C5626450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x00000260C5626300, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x00000260C5626290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835429} normal block at 0x00000260C5626610, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835418} normal block at 0x00000260C56261B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835387} normal block at 0x00000260C72E7F70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x00000260C72FE710, 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) : {3835373} normal block at 0x00000260C561D850, 8 bytes long.
 Data: <  &#158;&#197;`   > 00 00 9E C5 60 02 00 00 
{3834652} normal block at 0x00000260C72FEF50, 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 0x00000260C561D940, 8 bytes long.
 Data: < &#235;o&#197;`   > 80 EB 6F C5 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000260C5610C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000260C56125E0, 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 0x00000260C5624950, 16 bytes long.
 Data: <&#168;^b&#197;`           > A8 5E 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000260C56247C0, 16 bytes long.
 Data: < ^b&#197;`           > 80 5E 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000260C5620B40, 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 0x00000260C56253F0, 16 bytes long.
 Data: <X^b&#197;`           > 58 5E 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000260C5624D10, 16 bytes long.
 Data: <0^b&#197;`           > 30 5E 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000260C56251C0, 16 bytes long.
 Data: < ^b&#197;`           > 08 5E 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000260C5624FE0, 16 bytes long.
 Data: <&#224;]b&#197;`           > E0 5D 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000260C5626060, 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 0x00000260C5624AE0, 16 bytes long.
 Data: <  a&#197;`           > 18 07 61 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000260C5621500, 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 0x00000260C5624C70, 16 bytes long.
 Data: <&#240; a&#197;`           > F0 06 61 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000260C5624CC0, 16 bytes long.
 Data: <&#200; a&#197;`           > C8 06 61 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000260C5625210, 16 bytes long.
 Data: <&#160; a&#197;`           > A0 06 61 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000260C5624A90, 16 bytes long.
 Data: <x a&#197;`           > 78 06 61 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000260C5624A40, 16 bytes long.
 Data: <P a&#197;`           > 50 06 61 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000260C5624F40, 16 bytes long.
 Data: <( a&#197;`           > 28 06 61 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000260C5620DE0, 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 0x00000260C5624EA0, 16 bytes long.
 Data: <  a&#197;`           > 00 06 61 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000260C5610600, 320 bytes long.
 Data: <&#160;Nb&#197;`   &#224; b&#197;`   > A0 4E 62 C5 60 02 00 00 E0 0D 62 C5 60 02 00 00 
{274} normal block at 0x00000260C5625620, 16 bytes long.
 Data: <&#192;]b&#197;`           > C0 5D 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000260C5625030, 16 bytes long.
 Data: < ]b&#197;`           > 98 5D 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000260C56211A0, 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 0x00000260C5625120, 16 bytes long.
 Data: <p]b&#197;`           > 70 5D 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000260C5620900, 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 0x00000260C5625300, 16 bytes long.
 Data: <&#184;\b&#197;`           > B8 5C 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000260C56254E0, 16 bytes long.
 Data: < \b&#197;`           > 90 5C 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000260C5624D60, 16 bytes long.
 Data: <h\b&#197;`           > 68 5C 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000260C5624C20, 16 bytes long.
 Data: <@\b&#197;`           > 40 5C 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000260C5625170, 16 bytes long.
 Data: < \b&#197;`           > 18 5C 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000260C5625350, 16 bytes long.
 Data: <&#240;[b&#197;`           > F0 5B 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000260C5624DB0, 16 bytes long.
 Data: <`&#227;`&#197;`           > 60 E3 60 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000260C560E360, 40 bytes long.
 Data: <&#176;Mb&#197;`   p .&#199;`   > B0 4D 62 C5 60 02 00 00 70 7F 2E C7 60 02 00 00 
{260} normal block at 0x00000260C5625490, 16 bytes long.
 Data: <&#208;[b&#197;`           > D0 5B 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000260C5624BD0, 16 bytes long.
 Data: <&#168;[b&#197;`           > A8 5B 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000260C5621140, 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 0x00000260C5625260, 16 bytes long.
 Data: < [b&#197;`           > 80 5B 62 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000260C5625B80, 992 bytes long.
 Data: <`Rb&#197;`   @ b&#197;`   > 60 52 62 C5 60 02 00 00 40 11 62 C5 60 02 00 00 
{92} normal block at 0x00000260C5620AE0, 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 0x00000260C561D800, 16 bytes long.
 Data: <&#160;&#237;`&#197;`           > A0 ED 60 C5 60 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000260C560EDA0, 40 bytes long.
 Data: < &#216;a&#197;`   &#224; b&#197;`   > 00 D8 61 C5 60 02 00 00 E0 0A 62 C5 60 02 00 00 
{69} normal block at 0x00000260C561D2B0, 16 bytes long.
 Data: < &#234;&#232;E&#246;           > 80 EA E8 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000260C561DB20, 16 bytes long.
 Data: <@&#233;&#232;E&#246;           > 40 E9 E8 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000260C561D440, 16 bytes long.
 Data: <&#248;W&#229;E&#246;           > F8 57 E5 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000260C561D0D0, 16 bytes long.
 Data: <&#216;W&#229;E&#246;           > D8 57 E5 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000260C561DA80, 16 bytes long.
 Data: <P &#229;E&#246;           > 50 04 E5 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000260C561DAD0, 16 bytes long.
 Data: <0 &#229;E&#246;           > 30 04 E5 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000260C561D760, 16 bytes long.
 Data: <&#224; &#229;E&#246;           > E0 02 E5 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000260C561DF80, 16 bytes long.
 Data: <  &#229;E&#246;           > 10 04 E5 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000260C561D120, 16 bytes long.
 Data: <p &#229;E&#246;           > 70 04 E5 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000260C561D8F0, 16 bytes long.
 Data: < &#192;&#227;E&#246;           > 18 C0 E3 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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