Task 38624170

Name p38_2_A04_A29_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND9045_1
Workunit 31567149
Created 22 Apr 2026, 13:48:18 UTC
Sent 22 Apr 2026, 13:48:24 UTC
Report deadline 27 Apr 2026, 13:48:24 UTC
Received 22 Apr 2026, 20:41:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 4 hours 13 min 26 sec
CPU time 4 hours 13 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.90 MB
Peak swap size 13.18 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:29:54 (11356): wrapper (7.9.26016): starting
09:29:54 (11356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
09:29:55 (11356): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:29:55 (11356): 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
13:40:54 (11356): C:/Windows/system32/cmd.exe exited; CPU time 15206.515625
13:40:54 (11356): 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: 197377287 bytes.
Dumping objects ->
{3835320} normal block at 0x0000021C0ACD9B90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x0000021C0ACD9B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000021C0ACD9AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x0000021C08EF5220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000021C08EF51B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x0000021C0ACEBC80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000021C08F1A100, 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) : {3835231} normal block at 0x0000021C08EED700, 8 bytes long.
 Data: <  &#236;     > 00 00 EC 08 1C 02 00 00 
{3834583} normal block at 0x0000021C08F19F40, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000021C08EEDA20, 8 bytes long.
 Data: <&#160;&#215;&#237;     > A0 D7 ED 08 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021C08EE1060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021C08EE25E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021C08EF64E0, 16 bytes long.
 Data: <&#248;j&#239;             > F8 6A EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021C08EF5B80, 16 bytes long.
 Data: <&#208;j&#239;             > D0 6A EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021C08EF0E00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021C08EF5EF0, 16 bytes long.
 Data: <&#168;j&#239;             > A8 6A EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021C08EF62B0, 16 bytes long.
 Data: < j&#239;             > 80 6A EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021C08EF6210, 16 bytes long.
 Data: <Xj&#239;             > 58 6A EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021C08EF6620, 16 bytes long.
 Data: <0j&#239;             > 30 6A EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021C08EF4F10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021C08EF63A0, 16 bytes long.
 Data: <&#200;&#242;&#237;             > C8 F2 ED 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021C08EF1A60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021C08EF5CC0, 16 bytes long.
 Data: <&#160;&#242;&#237;             > A0 F2 ED 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021C08EF5EA0, 16 bytes long.
 Data: <x&#242;&#237;             > 78 F2 ED 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021C08EF58B0, 16 bytes long.
 Data: <P&#242;&#237;             > 50 F2 ED 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021C08EF6120, 16 bytes long.
 Data: <(&#242;&#237;             > 28 F2 ED 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C08EF5D60, 16 bytes long.
 Data: < &#242;&#237;             > 00 F2 ED 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021C08EF59A0, 16 bytes long.
 Data: <&#216;&#241;&#237;             > D8 F1 ED 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C08EF1820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021C08EF6490, 16 bytes long.
 Data: <&#176;&#241;&#237;             > B0 F1 ED 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021C08EDF1B0, 320 bytes long.
 Data: < d&#239;       &#239;     > 90 64 EF 08 1C 02 00 00 20 18 EF 08 1C 02 00 00 
{275} normal block at 0x0000021C08EF6350, 16 bytes long.
 Data: < j&#239;             > 10 6A EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021C08EF61C0, 16 bytes long.
 Data: <&#232;i&#239;             > E8 69 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C08EF14C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021C08EF6580, 16 bytes long.
 Data: <&#192;i&#239;             > C0 69 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021C08EF1700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021C08EF60D0, 16 bytes long.
 Data: < i&#239;             > 08 69 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021C08EF6760, 16 bytes long.
 Data: <&#224;h&#239;             > E0 68 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021C08EF5900, 16 bytes long.
 Data: <&#184;h&#239;             > B8 68 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021C08EF5E50, 16 bytes long.
 Data: < h&#239;             > 90 68 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C08EF5810, 16 bytes long.
 Data: <hh&#239;             > 68 68 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021C08EF6080, 16 bytes long.
 Data: <@h&#239;             > 40 68 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021C08EF5F90, 16 bytes long.
 Data: < S&#239;             > 00 53 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021C08EF5300, 40 bytes long.
 Data: < _&#239;      &#188;&#206;     > 90 5F EF 08 1C 02 00 00 80 BC CE 0A 1C 02 00 00 
{261} normal block at 0x0000021C08EF6440, 16 bytes long.
 Data: < h&#239;             > 20 68 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021C08EF5B30, 16 bytes long.
 Data: <&#248;g&#239;             > F8 67 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021C08EF0CE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021C08EF6670, 16 bytes long.
 Data: <&#208;g&#239;             > D0 67 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021C08EF67D0, 992 bytes long.
 Data: <pf&#239;     &#224; &#239;     > 70 66 EF 08 1C 02 00 00 E0 0C EF 08 1C 02 00 00 
{93} normal block at 0x0000021C08EF1A00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000021C08EED9D0, 16 bytes long.
 Data: < R&#239;             > 90 52 EF 08 1C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021C08EF5290, 40 bytes long.
 Data: <&#208;&#217;&#238;       &#239;     > D0 D9 EE 08 1C 02 00 00 00 1A EF 08 1C 02 00 00 
{70} normal block at 0x0000021C08EED610, 16 bytes long.
 Data: < &#234;&#227;&#135;&#247;           > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021C08EED840, 16 bytes long.
 Data: <@&#233;&#227;&#135;&#247;           > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021C08EED5C0, 16 bytes long.
 Data: <&#248;W&#224;&#135;&#247;           > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021C08EEDAC0, 16 bytes long.
 Data: <&#216;W&#224;&#135;&#247;           > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021C08EEDDE0, 16 bytes long.
 Data: <P &#224;&#135;&#247;           > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021C08EEDFC0, 16 bytes long.
 Data: <0 &#224;&#135;&#247;           > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021C08EED750, 16 bytes long.
 Data: <&#224; &#224;&#135;&#247;           > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021C08EED1B0, 16 bytes long.
 Data: <  &#224;&#135;&#247;           > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021C08EED2A0, 16 bytes long.
 Data: <p &#224;&#135;&#247;           > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021C08EED890, 16 bytes long.
 Data: < &#192;&#222;&#135;&#247;           > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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