Task 38638116

Name p38_3_A17_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND9153_1
Workunit 31585835
Created 30 Apr 2026, 1:15:40 UTC
Sent 30 Apr 2026, 1:15:48 UTC
Report deadline 5 May 2026, 1:15:48 UTC
Received 30 Apr 2026, 6:52:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648535
Run time 3 hours 28 min 55 sec
CPU time 3 hours 28 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,245.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.55 MB
Peak swap size 10.02 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:31:09 (22724): wrapper (7.9.26016): starting
05:31:09 (22724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
05:31:10 (22724): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:31:10 (22724): 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
08:51:28 (22724): C:/Windows/system32/cmd.exe exited; CPU time 12535.890625
08:51:28 (22724): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 220084209 bytes.
Dumping objects ->
{3835234} normal block at 0x000002215A8D8B80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000002215A8D93D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002215A8D8F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x000002215A8D97C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000002215A8D8D40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x000002215C3BB500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835146} normal block at 0x000002215A8A6F60, 8 bytes long.
 Data: <  0\!   > 00 00 30 5C 21 02 00 00 
{3833949} normal block at 0x000002215A8A72D0, 8 bytes long.
 Data: <`)I\!   > 60 29 49 5C 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002215A8B1370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002215A89ABE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002215A8B2C20, 16 bytes long.
 Data: <&#184;E&#139;Z!           > B8 45 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002215A8B2E50, 16 bytes long.
 Data: < E&#139;Z!           > 90 45 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002215A8ADA50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002215A8B24A0, 16 bytes long.
 Data: <hE&#139;Z!           > 68 45 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002215A8B2590, 16 bytes long.
 Data: <@E&#139;Z!           > 40 45 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002215A8B2810, 16 bytes long.
 Data: < E&#139;Z!           > 18 45 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002215A8B2B30, 16 bytes long.
 Data: <&#240;D&#139;Z!           > F0 44 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002215A8AC020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002215A8B2E00, 16 bytes long.
 Data: <&#248;&#188;&#137;Z!           > F8 BC 89 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002215A8AD9F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002215A8B2DB0, 16 bytes long.
 Data: <&#208;&#188;&#137;Z!           > D0 BC 89 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002215A8B2D60, 16 bytes long.
 Data: <&#168;&#188;&#137;Z!           > A8 BC 89 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002215A8B3030, 16 bytes long.
 Data: < &#188;&#137;Z!           > 80 BC 89 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002215A8B2AE0, 16 bytes long.
 Data: <X&#188;&#137;Z!           > 58 BC 89 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002215A8B29A0, 16 bytes long.
 Data: <0&#188;&#137;Z!           > 30 BC 89 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002215A8B2C70, 16 bytes long.
 Data: < &#188;&#137;Z!           > 08 BC 89 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002215A8AD270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002215A8B2A90, 16 bytes long.
 Data: <&#224;&#187;&#137;Z!           > E0 BB 89 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002215A89BBE0, 320 bytes long.
 Data: < *&#139;Z!   p&#210;&#138;Z!   > 90 2A 8B 5A 21 02 00 00 70 D2 8A 5A 21 02 00 00 
{270} normal block at 0x000002215A8B2630, 16 bytes long.
 Data: <&#208;D&#139;Z!           > D0 44 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002215A8B2D10, 16 bytes long.
 Data: <&#168;D&#139;Z!           > A8 44 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002215A8ADC90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002215A8B2400, 16 bytes long.
 Data: < D&#139;Z!           > 80 44 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002215A8AD210, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002215A8B27C0, 16 bytes long.
 Data: <&#200;C&#139;Z!           > C8 43 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002215A8B2950, 16 bytes long.
 Data: <&#160;C&#139;Z!           > A0 43 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002215A8B2A40, 16 bytes long.
 Data: <xC&#139;Z!           > 78 43 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002215A8B2F40, 16 bytes long.
 Data: <PC&#139;Z!           > 50 43 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002215A8B22C0, 16 bytes long.
 Data: <(C&#139;Z!           > 28 43 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002215A8B28B0, 16 bytes long.
 Data: < C&#139;Z!           > 00 43 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002215A8B2310, 16 bytes long.
 Data: <@&#191;&#138;Z!           > 40 BF 8A 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002215A8ABF40, 40 bytes long.
 Data: < #&#139;Z!    &#181;;\!   > 10 23 8B 5A 21 02 00 00 00 B5 3B 5C 21 02 00 00 
{256} normal block at 0x000002215A8B2860, 16 bytes long.
 Data: <&#224;B&#139;Z!           > E0 42 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002215A8B2720, 16 bytes long.
 Data: <&#184;B&#139;Z!           > B8 42 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002215A8AD930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002215A8B2900, 16 bytes long.
 Data: < B&#139;Z!           > 90 42 8B 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002215A8B4290, 992 bytes long.
 Data: < )&#139;Z!   0&#217;&#138;Z!   > 00 29 8B 5A 21 02 00 00 30 D9 8A 5A 21 02 00 00 
{88} normal block at 0x000002215A8AD990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002215A8A73C0, 16 bytes long.
 Data: < &#186;&#138;Z!           > 00 BA 8A 5A 21 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002215A8ABA00, 40 bytes long.
 Data: <&#192;s&#138;Z!    &#217;&#138;Z!   > C0 73 8A 5A 21 02 00 00 90 D9 8A 5A 21 02 00 00 
{65} normal block at 0x000002215A8A78C0, 16 bytes long.
 Data: < &#234;9 &#247;           > 80 EA 39 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002215A8A7230, 16 bytes long.
 Data: <@&#233;9 &#247;           > 40 E9 39 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002215A8A7820, 16 bytes long.
 Data: <&#248;W6 &#247;           > F8 57 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002215A8A7550, 16 bytes long.
 Data: <&#216;W6 &#247;           > D8 57 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002215A8A7A00, 16 bytes long.
 Data: <P 6 &#247;           > 50 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002215A8A77D0, 16 bytes long.
 Data: <0 6 &#247;           > 30 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002215A8A71E0, 16 bytes long.
 Data: <&#224; 6 &#247;           > E0 02 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002215A8A7320, 16 bytes long.
 Data: <  6 &#247;           > 10 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002215A8A79B0, 16 bytes long.
 Data: <p 6 &#247;           > 70 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002215A8A7140, 16 bytes long.
 Data: < &#192;4 &#247;           > 18 C0 34 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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