Task 38644336

Name MCL1_RE_A33_A03_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND0851_0
Workunit 31589999
Created 8 May 2026, 13:21:38 UTC
Sent 8 May 2026, 13:21:40 UTC
Report deadline 13 May 2026, 13:21:40 UTC
Received 9 May 2026, 3:56:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597727
Run time 14 hours 30 min 37 sec
CPU time 10 hours 46 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,611.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.36 MB
Peak swap size 6.50 GB
Peak disk usage 3.36 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:23:28 (36956): wrapper (7.9.26016): starting
09:23:28 (36956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A03_0.pdb
QB_A33_A03_0.xml
QB_A33_A03.inpcrd
QB_A33_A03_input.yaml
QB_A33_A03.pdb
QB_A33_A03.prmtop
QB_A33_A03_sys.xml
run.bat
run.sh
09:23:29 (36956): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:23:29 (36956): 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\16\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\16\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
23:55:33 (36956): C:/Windows/system32/cmd.exe exited; CPU time 38800.843750
23:55:33 (36956): 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: 981131977 bytes.
Dumping objects ->
{3835540} normal block at 0x000002A3DAEADE30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835529} normal block at 0x000002A3DAEAD3B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835518} normal block at 0x000002A3DAEAD340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835507} normal block at 0x000002A3D92A49E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835496} normal block at 0x000002A3D92A4890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835465} normal block at 0x000002A3DAEF8680, 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) : {3835452} normal block at 0x000002A3D929AB80, 8 bytes long.
 Data: <  '&#217;&#163;   > 00 00 27 D9 A3 02 00 00 
{3833969} normal block at 0x000002A3D929B4E0, 8 bytes long.
 Data: <&#192;&#228;7&#217;&#163;   > C0 E4 37 D9 A3 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002A3D92A1240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002A3D9296810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002A3D92A5CA0, 16 bytes long.
 Data: <Hi*&#217;&#163;           > 48 69 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A3D92A62E0, 16 bytes long.
 Data: < i*&#217;&#163;           > 20 69 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A3D929E5A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002A3D92A57A0, 16 bytes long.
 Data: <&#248;h*&#217;&#163;           > F8 68 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A3D92A64C0, 16 bytes long.
 Data: <&#208;h*&#217;&#163;           > D0 68 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A3D92A59D0, 16 bytes long.
 Data: <&#168;h*&#217;&#163;           > A8 68 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A3D92A57F0, 16 bytes long.
 Data: < h*&#217;&#163;           > 80 68 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A3D92A4F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002A3D92A5F20, 16 bytes long.
 Data: < &#240;(&#217;&#163;           > 08 F0 28 D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A3D929ED20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002A3D92A5DE0, 16 bytes long.
 Data: <&#224;&#239;(&#217;&#163;           > E0 EF 28 D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A3D92A56B0, 16 bytes long.
 Data: <&#184;&#239;(&#217;&#163;           > B8 EF 28 D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A3D92A5E80, 16 bytes long.
 Data: < &#239;(&#217;&#163;           > 90 EF 28 D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A3D92A60B0, 16 bytes long.
 Data: <h&#239;(&#217;&#163;           > 68 EF 28 D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A3D92A6290, 16 bytes long.
 Data: <@&#239;(&#217;&#163;           > 40 EF 28 D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A3D92A5E30, 16 bytes long.
 Data: < &#239;(&#217;&#163;           > 18 EF 28 D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A3D929F260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002A3D92A6470, 16 bytes long.
 Data: <&#240;&#238;(&#217;&#163;           > F0 EE 28 D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A3D928EEF0, 320 bytes long.
 Data: <pd*&#217;&#163;   `&#242;)&#217;&#163;   > 70 64 2A D9 A3 02 00 00 60 F2 29 D9 A3 02 00 00 
{280} normal block at 0x000002A3D92A6240, 16 bytes long.
 Data: <`h*&#217;&#163;           > 60 68 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A3D92A5B10, 16 bytes long.
 Data: <8h*&#217;&#163;           > 38 68 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A3D929E540, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002A3D92A6150, 16 bytes long.
 Data: < h*&#217;&#163;           > 10 68 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A3D929F200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002A3D92A6420, 16 bytes long.
 Data: <Xg*&#217;&#163;           > 58 67 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A3D92A6560, 16 bytes long.
 Data: <0g*&#217;&#163;           > 30 67 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A3D92A5750, 16 bytes long.
 Data: < g*&#217;&#163;           > 08 67 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A3D92A5C00, 16 bytes long.
 Data: <&#224;f*&#217;&#163;           > E0 66 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A3D92A5700, 16 bytes long.
 Data: <&#184;f*&#217;&#163;           > B8 66 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A3D92A6380, 16 bytes long.
 Data: < f*&#217;&#163;           > 90 66 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A3D92A5930, 16 bytes long.
 Data: < L*&#217;&#163;           > 10 4C 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A3D92A4C10, 40 bytes long.
 Data: <0Y*&#217;&#163;    &#134;&#239;&#218;&#163;   > 30 59 2A D9 A3 02 00 00 80 86 EF DA A3 02 00 00 
{266} normal block at 0x000002A3D92A61F0, 16 bytes long.
 Data: <pf*&#217;&#163;           > 70 66 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A3D92A61A0, 16 bytes long.
 Data: <Hf*&#217;&#163;           > 48 66 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A3D929EBA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002A3D92A5BB0, 16 bytes long.
 Data: < f*&#217;&#163;           > 20 66 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A3D92A6620, 992 bytes long.
 Data: <&#176;[*&#217;&#163;   &#160;&#235;)&#217;&#163;   > B0 5B 2A D9 A3 02 00 00 A0 EB 29 D9 A3 02 00 00 
{98} normal block at 0x000002A3D929E480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002A3D929A9F0, 16 bytes long.
 Data: < I*&#217;&#163;           > 00 49 2A D9 A3 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002A3D92A4900, 40 bytes long.
 Data: <&#240;&#169;)&#217;&#163;    &#228;)&#217;&#163;   > F0 A9 29 D9 A3 02 00 00 80 E4 29 D9 A3 02 00 00 
{75} normal block at 0x000002A3D929B3A0, 16 bytes long.
 Data: < &#234;H&#233;&#246;           > 80 EA 48 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002A3D929A9A0, 16 bytes long.
 Data: <@&#233;H&#233;&#246;           > 40 E9 48 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A3D929AC70, 16 bytes long.
 Data: <&#248;WE&#233;&#246;           > F8 57 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A3D929B7B0, 16 bytes long.
 Data: <&#216;WE&#233;&#246;           > D8 57 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A3D929AB30, 16 bytes long.
 Data: <P E&#233;&#246;           > 50 04 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A3D929B490, 16 bytes long.
 Data: <0 E&#233;&#246;           > 30 04 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A3D929B670, 16 bytes long.
 Data: <&#224; E&#233;&#246;           > E0 02 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A3D929A900, 16 bytes long.
 Data: <  E&#233;&#246;           > 10 04 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A3D929B1C0, 16 bytes long.
 Data: <p E&#233;&#246;           > 70 04 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A3D929A950, 16 bytes long.
 Data: < &#192;C&#233;&#246;           > 18 C0 43 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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