Task 38627777

Name MCL1_RE_A39_A21_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND1392_3
Workunit 31577557
Created 24 Apr 2026, 13:17:50 UTC
Sent 24 Apr 2026, 13:17:56 UTC
Report deadline 29 Apr 2026, 13:17:56 UTC
Received 25 Apr 2026, 9:02:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 3 hours 18 min 24 sec
CPU time 3 hours 15 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.81 MB
Peak swap size 8.07 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:45:06 (19744): wrapper (7.9.26016): starting
07:45:06 (19744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
07:45:07 (19744): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:45:07 (19744): 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\2\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\2\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
11:02:33 (19744): C:/Windows/system32/cmd.exe exited; CPU time 11700.234375
11:02:33 (19744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 218119917 bytes.
Dumping objects ->
{3835342} normal block at 0x000001B376DCB790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x000001B376DCB800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001B376DCBE20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x000001B376DCBB80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001B376DA5DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x000001B378C2BE40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001B378C3E480, 100 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) : {3835253} normal block at 0x000001B376D9E870, 8 bytes long.
 Data: <  $w&#179;   > 00 00 24 77 B3 01 00 00 
{3834590} normal block at 0x000001B378C3DE40, 100 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 0x000001B376D9E2D0, 8 bytes long.
 Data: <P&#215;&#216;v&#179;   > 50 D7 D8 76 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B376D921F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B376D8F1D0, 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 0x000001B376DA66B0, 16 bytes long.
 Data: < s&#218;v&#179;           > 08 73 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B376DA6BB0, 16 bytes long.
 Data: <&#224;r&#218;v&#179;           > E0 72 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B376DA22B0, 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 0x000001B376DA6DE0, 16 bytes long.
 Data: <&#184;r&#218;v&#179;           > B8 72 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B376DA64D0, 16 bytes long.
 Data: < r&#218;v&#179;           > 90 72 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B376DA6F70, 16 bytes long.
 Data: <hr&#218;v&#179;           > 68 72 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B376DA6430, 16 bytes long.
 Data: <@r&#218;v&#179;           > 40 72 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B376DA5810, 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 0x000001B376DA6B60, 16 bytes long.
 Data: <H &#218;v&#179;           > 48 13 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B376DA1CB0, 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 0x000001B376DA6020, 16 bytes long.
 Data: <  &#218;v&#179;           > 20 13 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B376DA6B10, 16 bytes long.
 Data: <&#248; &#218;v&#179;           > F8 12 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B376DA6480, 16 bytes long.
 Data: <&#208; &#218;v&#179;           > D0 12 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B376DA63E0, 16 bytes long.
 Data: <&#168; &#218;v&#179;           > A8 12 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B376DA6250, 16 bytes long.
 Data: <  &#218;v&#179;           > 80 12 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B376DA6AC0, 16 bytes long.
 Data: <X &#218;v&#179;           > 58 12 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B376DA2070, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x000001B376DA6930, 16 bytes long.
 Data: <0 &#218;v&#179;           > 30 12 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B376DA1230, 320 bytes long.
 Data: <0i&#218;v&#179;   p &#218;v&#179;   > 30 69 DA 76 B3 01 00 00 70 20 DA 76 B3 01 00 00 
{272} normal block at 0x000001B376DA6890, 16 bytes long.
 Data: < r&#218;v&#179;           > 20 72 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B376DA6750, 16 bytes long.
 Data: <&#248;q&#218;v&#179;           > F8 71 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B376DA14D0, 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 0x000001B376DA6840, 16 bytes long.
 Data: <&#208;q&#218;v&#179;           > D0 71 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B376DA1470, 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 0x000001B376DA6700, 16 bytes long.
 Data: < q&#218;v&#179;           > 18 71 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B376DA6660, 16 bytes long.
 Data: <&#240;p&#218;v&#179;           > F0 70 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B376DA67F0, 16 bytes long.
 Data: <&#200;p&#218;v&#179;           > C8 70 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B376DA6CA0, 16 bytes long.
 Data: <&#160;p&#218;v&#179;           > A0 70 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B376DA6F20, 16 bytes long.
 Data: <xp&#218;v&#179;           > 78 70 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B376DA6390, 16 bytes long.
 Data: <Pp&#218;v&#179;           > 50 70 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B376DA6520, 16 bytes long.
 Data: < _&#218;v&#179;           > 10 5F DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B376DA5F10, 40 bytes long.
 Data: < e&#218;v&#179;   @&#190;&#194;x&#179;   > 20 65 DA 76 B3 01 00 00 40 BE C2 78 B3 01 00 00 
{258} normal block at 0x000001B376DA6340, 16 bytes long.
 Data: <0p&#218;v&#179;           > 30 70 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B376DA6E80, 16 bytes long.
 Data: < p&#218;v&#179;           > 08 70 DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B376DA2190, 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 0x000001B376DA6A20, 16 bytes long.
 Data: <&#224;o&#218;v&#179;           > E0 6F DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B376DA6FE0, 992 bytes long.
 Data: < j&#218;v&#179;    !&#218;v&#179;   > 20 6A DA 76 B3 01 00 00 90 21 DA 76 B3 01 00 00 
{90} normal block at 0x000001B376DA1770, 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 0x000001B376D9E410, 16 bytes long.
 Data: <&#160;^&#218;v&#179;           > A0 5E DA 76 B3 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B376DA5EA0, 40 bytes long.
 Data: < &#228;&#217;v&#179;   p &#218;v&#179;   > 10 E4 D9 76 B3 01 00 00 70 17 DA 76 B3 01 00 00 
{67} normal block at 0x000001B376D9E3C0, 16 bytes long.
 Data: < &#234;&#254; &#246;           > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B376D9E280, 16 bytes long.
 Data: <@&#233;&#254; &#246;           > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B376D9E5A0, 16 bytes long.
 Data: <&#248;W&#251; &#246;           > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B376D9EA50, 16 bytes long.
 Data: <&#216;W&#251; &#246;           > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B376D9DFB0, 16 bytes long.
 Data: <P &#251; &#246;           > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B376D9E230, 16 bytes long.
 Data: <0 &#251; &#246;           > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B376D9E550, 16 bytes long.
 Data: <&#224; &#251; &#246;           > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B376D9E4B0, 16 bytes long.
 Data: <  &#251; &#246;           > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B376D9DE20, 16 bytes long.
 Data: <p &#251; &#246;           > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B376D9DDD0, 16 bytes long.
 Data: < &#192;&#249; &#246;           > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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