Task 38626696

Name MCL1_RE_A40_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND8821_0
Workunit 31576778
Created 24 Apr 2026, 9:26:55 UTC
Sent 24 Apr 2026, 9:28:22 UTC
Report deadline 29 Apr 2026, 9:28:22 UTC
Received 24 Apr 2026, 11:46:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 491403
Run time 2 hours 17 min 49 sec
CPU time 2 hours 19 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.55 MB
Peak swap size 12.57 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:29:13 (5900): wrapper (7.9.26016): starting
11:29:13 (5900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A09_0.pdb
QB_A40_A09_0.xml
QB_A40_A09.inpcrd
QB_A40_A09_input.yaml
QB_A40_A09.pdb
QB_A40_A09.prmtop
QB_A40_A09_sys.xml
run.bat
run.sh
11:29:14 (5900): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:29:14 (5900): 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\3\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\3\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
13:45:53 (5900): C:/Windows/system32/cmd.exe exited; CPU time 8342.843750
13:45:53 (5900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 124023833 bytes.
Dumping objects ->
{3835281} normal block at 0x0000027D8E80A9F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000027D8E80A980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000027D8E80ABB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x0000027D8E80B010, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000027D8E80AB40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x0000027D90538350, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000027D90550140, 102 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) : {3835192} normal block at 0x0000027D8E7DF690, 8 bytes long.
 Data: <  {&#142;}   > 00 00 7B 8E 7D 02 00 00 
{3834568} normal block at 0x0000027D9054FFE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000027D8E7DEEC0, 8 bytes long.
 Data: <&#208;U\ }   > D0 55 5C 90 7D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027D8E7D2EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027D8E7D3DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000027D8E7E6FF0, 16 bytes long.
 Data: <  ~&#142;}           > 98 81 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027D8E7E7720, 16 bytes long.
 Data: <p ~&#142;}           > 70 81 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027D8E7E2560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000027D8E7E7540, 16 bytes long.
 Data: <H ~&#142;}           > 48 81 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027D8E7E7A90, 16 bytes long.
 Data: <  ~&#142;}           > 20 81 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027D8E7E79A0, 16 bytes long.
 Data: <&#248; ~&#142;}           > F8 80 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027D8E7E78B0, 16 bytes long.
 Data: <&#208; ~&#142;}           > D0 80 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027D8E7E5890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000027D8E7E6EB0, 16 bytes long.
 Data: <&#248; }&#142;}           > F8 17 7D 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027D8E7E2860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000027D8E7E7860, 16 bytes long.
 Data: <&#208; }&#142;}           > D0 17 7D 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027D8E7E71D0, 16 bytes long.
 Data: <&#168; }&#142;}           > A8 17 7D 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027D8E7E7450, 16 bytes long.
 Data: <  }&#142;}           > 80 17 7D 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027D8E7E76D0, 16 bytes long.
 Data: <X }&#142;}           > 58 17 7D 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027D8E7E7900, 16 bytes long.
 Data: <0 }&#142;}           > 30 17 7D 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027D8E7E7CC0, 16 bytes long.
 Data: <  }&#142;}           > 08 17 7D 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027D8E7E24A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000027D8E7E75E0, 16 bytes long.
 Data: <&#224; }&#142;}           > E0 16 7D 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027D8E7D16E0, 320 bytes long.
 Data: <&#224;u~&#142;}   &#160;$~&#142;}   > E0 75 7E 8E 7D 02 00 00 A0 24 7E 8E 7D 02 00 00 
{277} normal block at 0x0000027D8E7E7C20, 16 bytes long.
 Data: <&#176; ~&#142;}           > B0 80 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027D8E7E7810, 16 bytes long.
 Data: <  ~&#142;}           > 88 80 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027D8E7E29E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000027D8E7E73B0, 16 bytes long.
 Data: <` ~&#142;}           > 60 80 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027D8E7E2E60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000027D8E7E7360, 16 bytes long.
 Data: <&#168; ~&#142;}           > A8 7F 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027D8E7E7C70, 16 bytes long.
 Data: <  ~&#142;}           > 80 7F 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027D8E7E74F0, 16 bytes long.
 Data: <X ~&#142;}           > 58 7F 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027D8E7E7680, 16 bytes long.
 Data: <0 ~&#142;}           > 30 7F 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027D8E7E77C0, 16 bytes long.
 Data: <  ~&#142;}           > 08 7F 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027D8E7E7950, 16 bytes long.
 Data: <&#224;~~&#142;}           > E0 7E 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027D8E7E6FA0, 16 bytes long.
 Data: <@W~&#142;}           > 40 57 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027D8E7E5740, 40 bytes long.
 Data: <&#160;o~&#142;}   P&#131;S }   > A0 6F 7E 8E 7D 02 00 00 50 83 53 90 7D 02 00 00 
{263} normal block at 0x0000027D8E7E7310, 16 bytes long.
 Data: <&#192;~~&#142;}           > C0 7E 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027D8E7E7D10, 16 bytes long.
 Data: < ~~&#142;}           > 98 7E 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027D8E7E2E00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000027D8E7E70E0, 16 bytes long.
 Data: <p~~&#142;}           > 70 7E 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027D8E7E7E70, 992 bytes long.
 Data: <&#224;p~&#142;}    .~&#142;}   > E0 70 7E 8E 7D 02 00 00 00 2E 7E 8E 7D 02 00 00 
{95} normal block at 0x0000027D8E7E3220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000027D8E7DF190, 16 bytes long.
 Data: <`]~&#142;}           > 60 5D 7E 8E 7D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000027D8E7E5D60, 40 bytes long.
 Data: < &#241;}&#142;}    2~&#142;}   > 90 F1 7D 8E 7D 02 00 00 20 32 7E 8E 7D 02 00 00 
{72} normal block at 0x0000027D8E7DEB50, 16 bytes long.
 Data: < &#234;s&#251;&#247;           > 80 EA 73 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027D8E7DEF10, 16 bytes long.
 Data: <@&#233;s&#251;&#247;           > 40 E9 73 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027D8E7DF500, 16 bytes long.
 Data: <&#248;Wp&#251;&#247;           > F8 57 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027D8E7DF6E0, 16 bytes long.
 Data: <&#216;Wp&#251;&#247;           > D8 57 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027D8E7DF640, 16 bytes long.
 Data: <P p&#251;&#247;           > 50 04 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027D8E7DF870, 16 bytes long.
 Data: <0 p&#251;&#247;           > 30 04 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027D8E7DF2D0, 16 bytes long.
 Data: <&#224; p&#251;&#247;           > E0 02 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027D8E7DEBA0, 16 bytes long.
 Data: <  p&#251;&#247;           > 10 04 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027D8E7DF910, 16 bytes long.
 Data: <p p&#251;&#247;           > 70 04 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027D8E7DF230, 16 bytes long.
 Data: < &#192;n&#251;&#247;           > 18 C0 6E FB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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