Task 38624538

Name p38_2_A27_A22_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND2713_0
Workunit 31574899
Created 23 Apr 2026, 3:59:37 UTC
Sent 23 Apr 2026, 3:59:39 UTC
Report deadline 28 Apr 2026, 3:59:39 UTC
Received 23 Apr 2026, 11:46:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 4 hours 34 min 20 sec
CPU time 4 hours 34 min 20 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 727.05 MB
Peak swap size 13.19 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:13:20 (27632): wrapper (7.9.26016): starting
00:13:20 (27632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
00:13:21 (27632): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:13:21 (27632): 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
04:45:31 (27632): C:/Windows/system32/cmd.exe exited; CPU time 16460.687500
04:45:31 (27632): 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: 213697825 bytes.
Dumping objects ->
{3835320} normal block at 0x000002DAAD1EA760, 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 0x000002DAAD1EB1E0, 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 0x000002DAAD1EB020, 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 0x000002DAAB547010, 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 0x000002DAAB546BB0, 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 0x000002DAAD1F8410, 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 0x000002DAAB56BAF0, 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 0x000002DAAB53FCC0, 8 bytes long.
 Data: <  M&#171;&#218;   > 00 00 4D AB DA 02 00 00 
{3834583} normal block at 0x000002DAAB56B690, 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 0x000002DAAB53FC70, 8 bytes long.
 Data: < &#154; &#173;&#218;   > 10 9A 1E AD DA 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002DAAB5330D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002DAAB534050, 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 0x000002DAAB5474E0, 16 bytes long.
 Data: < &#132;T&#171;&#218;           > 08 84 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002DAAB5473F0, 16 bytes long.
 Data: <&#224;&#131;T&#171;&#218;           > E0 83 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DAAB5432F0, 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 0x000002DAAB547C60, 16 bytes long.
 Data: <&#184;&#131;T&#171;&#218;           > B8 83 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DAAB547760, 16 bytes long.
 Data: < &#131;T&#171;&#218;           > 90 83 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DAAB547E40, 16 bytes long.
 Data: <h&#131;T&#171;&#218;           > 68 83 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002DAAB5473A0, 16 bytes long.
 Data: <@&#131;T&#171;&#218;           > 40 83 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002DAAB5469F0, 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 0x000002DAAB547710, 16 bytes long.
 Data: <x S&#171;&#218;           > 78 0F 53 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002DAAB542A50, 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 0x000002DAAB547300, 16 bytes long.
 Data: <P S&#171;&#218;           > 50 0F 53 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DAAB5472B0, 16 bytes long.
 Data: <( S&#171;&#218;           > 28 0F 53 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DAAB547FD0, 16 bytes long.
 Data: <  S&#171;&#218;           > 00 0F 53 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DAAB547C10, 16 bytes long.
 Data: <&#216; S&#171;&#218;           > D8 0E 53 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DAAB547B70, 16 bytes long.
 Data: <&#176; S&#171;&#218;           > B0 0E 53 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DAAB547A80, 16 bytes long.
 Data: <  S&#171;&#218;           > 88 0E 53 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DAAB5436B0, 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 0x000002DAAB547350, 16 bytes long.
 Data: <` S&#171;&#218;           > 60 0E 53 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002DAAB530E60, 320 bytes long.
 Data: <PsT&#171;&#218;   &#176;6T&#171;&#218;   > 50 73 54 AB DA 02 00 00 B0 36 54 AB DA 02 00 00 
{275} normal block at 0x000002DAAB547DA0, 16 bytes long.
 Data: < &#131;T&#171;&#218;           > 20 83 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002DAAB5477B0, 16 bytes long.
 Data: <&#248;&#130;T&#171;&#218;           > F8 82 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DAAB542E10, 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 0x000002DAAB5476C0, 16 bytes long.
 Data: <&#208;&#130;T&#171;&#218;           > D0 82 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DAAB543590, 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 0x000002DAAB547670, 16 bytes long.
 Data: < &#130;T&#171;&#218;           > 18 82 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DAAB547530, 16 bytes long.
 Data: <&#240; T&#171;&#218;           > F0 81 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DAAB547210, 16 bytes long.
 Data: <&#200; T&#171;&#218;           > C8 81 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DAAB547F80, 16 bytes long.
 Data: <&#160; T&#171;&#218;           > A0 81 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DAAB547580, 16 bytes long.
 Data: <x T&#171;&#218;           > 78 81 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DAAB547E90, 16 bytes long.
 Data: <P T&#171;&#218;           > 50 81 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DAAB547F30, 16 bytes long.
 Data: < iT&#171;&#218;           > 10 69 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DAAB546910, 40 bytes long.
 Data: <0 T&#171;&#218;    &#132; &#173;&#218;   > 30 7F 54 AB DA 02 00 00 10 84 1F AD DA 02 00 00 
{261} normal block at 0x000002DAAB548020, 16 bytes long.
 Data: <0 T&#171;&#218;           > 30 81 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002DAAB547170, 16 bytes long.
 Data: <  T&#171;&#218;           > 08 81 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002DAAB543230, 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 0x000002DAAB548070, 16 bytes long.
 Data: <&#224; T&#171;&#218;           > E0 80 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002DAAB5480E0, 992 bytes long.
 Data: <p T&#171;&#218;   02T&#171;&#218;   > 70 80 54 AB DA 02 00 00 30 32 54 AB DA 02 00 00 
{93} normal block at 0x000002DAAB5437D0, 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 0x000002DAAB53FBD0, 16 bytes long.
 Data: <&#160;oT&#171;&#218;           > A0 6F 54 AB DA 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002DAAB546FA0, 40 bytes long.
 Data: <&#208;&#251;S&#171;&#218;   &#208;7T&#171;&#218;   > D0 FB 53 AB DA 02 00 00 D0 37 54 AB DA 02 00 00 
{70} normal block at 0x000002DAAB53F6D0, 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 0x000002DAAB53F860, 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 0x000002DAAB53F4F0, 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 0x000002DAAB53FB30, 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 0x000002DAAB53F1D0, 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 0x000002DAAB53F180, 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 0x000002DAAB53F4A0, 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 0x000002DAAB53FC20, 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 0x000002DAAB53EFF0, 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 0x000002DAAB53F310, 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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