Task 38628250

Name MCL1_RE_A06_A30_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND4686_0
Workunit 31577930
Created 24 Apr 2026, 17:12:42 UTC
Sent 24 Apr 2026, 17:12:48 UTC
Report deadline 29 Apr 2026, 17:12:48 UTC
Received 25 Apr 2026, 0:14:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 2 hours 2 min 26 sec
CPU time 2 hours 2 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.79 MB
Peak swap size 12.65 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:13:47 (7900): wrapper (7.9.26016): starting
17:13:47 (7900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A30_0.pdb
QB_A06_A30_0.xml
QB_A06_A30.inpcrd
QB_A06_A30_input.yaml
QB_A06_A30.pdb
QB_A06_A30.prmtop
QB_A06_A30_sys.xml
run.bat
run.sh
17:13:48 (7900): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:13:48 (7900): 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
19:10:41 (7900): C:/Windows/system32/cmd.exe exited; CPU time 7346.890625
19:10:41 (7900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 83657491 bytes.
Dumping objects ->
{3835567} normal block at 0x00000243A0223ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x00000243A0223AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x00000243A0223D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x00000243A0223C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x00000243A0223BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x00000243A1F0ABF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x00000243A02243D0, 235 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) : {3835478} normal block at 0x00000243A021DCD0, 8 bytes long.
 Data: <  l&#160;C   > 00 00 6C A0 43 02 00 00 
{3834701} normal block at 0x00000243A0224500, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000243A021D140, 8 bytes long.
 Data: < &#213; &#160;C   > 20 D5 20 A0 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000243A0210A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000243A02116A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000243A0225690, 16 bytes long.
 Data: <&#200;^"&#160;C           > C8 5E 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000243A02250A0, 16 bytes long.
 Data: <&#160;^"&#160;C           > A0 5E 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000243A0220500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000243A02253C0, 16 bytes long.
 Data: <x^"&#160;C           > 78 5E 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000243A0224F10, 16 bytes long.
 Data: <P^"&#160;C           > 50 5E 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000243A0224F60, 16 bytes long.
 Data: <(^"&#160;C           > 28 5E 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000243A02255F0, 16 bytes long.
 Data: < ^"&#160;C           > 00 5E 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000243A020C420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000243A0224D30, 16 bytes long.
 Data: <8&#252; &#160;C           > 38 FC 20 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000243A02207A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000243A02248D0, 16 bytes long.
 Data: < &#252; &#160;C           > 10 FC 20 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000243A0225370, 16 bytes long.
 Data: <&#232;&#251; &#160;C           > E8 FB 20 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000243A02255A0, 16 bytes long.
 Data: <&#192;&#251; &#160;C           > C0 FB 20 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000243A0224920, 16 bytes long.
 Data: < &#251; &#160;C           > 98 FB 20 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000243A0224A60, 16 bytes long.
 Data: <p&#251; &#160;C           > 70 FB 20 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000243A0225320, 16 bytes long.
 Data: <H&#251; &#160;C           > 48 FB 20 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000243A0220A40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000243A0224D80, 16 bytes long.
 Data: < &#251; &#160;C           > 20 FB 20 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000243A020FB20, 320 bytes long.
 Data: < M"&#160;C   @ "&#160;C   > 80 4D 22 A0 43 02 00 00 40 0A 22 A0 43 02 00 00 
{272} normal block at 0x00000243A0224880, 16 bytes long.
 Data: <&#224;]"&#160;C           > E0 5D 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000243A0225280, 16 bytes long.
 Data: <&#184;]"&#160;C           > B8 5D 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000243A0220B00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000243A0224B50, 16 bytes long.
 Data: < ]"&#160;C           > 90 5D 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000243A0221100, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000243A02247E0, 16 bytes long.
 Data: <&#216;\"&#160;C           > D8 5C 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000243A0224FB0, 16 bytes long.
 Data: <&#176;\"&#160;C           > B0 5C 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000243A0225190, 16 bytes long.
 Data: < \"&#160;C           > 88 5C 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000243A0224C40, 16 bytes long.
 Data: <`\"&#160;C           > 60 5C 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000243A0224EC0, 16 bytes long.
 Data: <8\"&#160;C           > 38 5C 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000243A0225640, 16 bytes long.
 Data: < \"&#160;C           > 10 5C 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000243A0225410, 16 bytes long.
 Data: < &#196; &#160;C           > 90 C4 20 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000243A020C490, 40 bytes long.
 Data: < T"&#160;C   &#240;&#171;&#240;&#161;C   > 10 54 22 A0 43 02 00 00 F0 AB F0 A1 43 02 00 00 
{258} normal block at 0x00000243A02252D0, 16 bytes long.
 Data: <&#240;["&#160;C           > F0 5B 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000243A0224A10, 16 bytes long.
 Data: <&#200;["&#160;C           > C8 5B 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000243A0221040, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000243A0224CE0, 16 bytes long.
 Data: <&#160;["&#160;C           > A0 5B 22 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000243A0225BA0, 992 bytes long.
 Data: <&#224;L"&#160;C   @ "&#160;C   > E0 4C 22 A0 43 02 00 00 40 10 22 A0 43 02 00 00 
{90} normal block at 0x00000243A0220F80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000243A021D2D0, 16 bytes long.
 Data: <&#224;&#217; &#160;C           > E0 D9 20 A0 43 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000243A020D9E0, 40 bytes long.
 Data: <&#208;&#210;!&#160;C     "&#160;C   > D0 D2 21 A0 43 02 00 00 80 0F 22 A0 43 02 00 00 
{67} normal block at 0x00000243A021CFB0, 16 bytes long.
 Data: < &#234;&#242;P&#246;           > 80 EA F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000243A021D280, 16 bytes long.
 Data: <@&#233;&#242;P&#246;           > 40 E9 F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000243A021DD20, 16 bytes long.
 Data: <&#248;W&#239;P&#246;           > F8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000243A021D230, 16 bytes long.
 Data: <&#216;W&#239;P&#246;           > D8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000243A021D730, 16 bytes long.
 Data: <P &#239;P&#246;           > 50 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000243A021CE70, 16 bytes long.
 Data: <0 &#239;P&#246;           > 30 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000243A021DBE0, 16 bytes long.
 Data: <&#224; &#239;P&#246;           > E0 02 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000243A021D190, 16 bytes long.
 Data: <  &#239;P&#246;           > 10 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000243A021DD70, 16 bytes long.
 Data: <p &#239;P&#246;           > 70 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000243A021D460, 16 bytes long.
 Data: < &#192;&#237;P&#246;           > 18 C0 ED 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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