Task 38629258

Name MCL1_RE_A40_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND2019_0
Workunit 31578762
Created 25 Apr 2026, 2:27:31 UTC
Sent 25 Apr 2026, 2:27:35 UTC
Report deadline 30 Apr 2026, 2:27:35 UTC
Received 25 Apr 2026, 15:01:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 2 hours 23 min 7 sec
CPU time 2 hours 23 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 573.78 MB
Peak swap size 24.80 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:39:38 (183160): wrapper (7.9.26016): starting
07:39:38 (183160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A11_0.pdb
QB_A40_A11_0.xml
QB_A40_A11.inpcrd
QB_A40_A11_input.yaml
QB_A40_A11.pdb
QB_A40_A11.prmtop
QB_A40_A11_sys.xml
run.bat
run.sh
07:39:39 (183160): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:39:39 (183160): 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
10:00:38 (183160): C:/Windows/system32/cmd.exe exited; CPU time 8587.546875
10:00:38 (183160): 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: 190322115 bytes.
Dumping objects ->
{3835319} normal block at 0x0000019A92993E50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000019A92993C90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000019A92993980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000019A92993AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000019A929939F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000019A929C3FC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000019A9294E880, 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) : {3835230} normal block at 0x0000019A90A9E010, 8 bytes long.
 Data: <  &#161; &#154;   > 00 00 A1 90 9A 01 00 00 
{3834578} normal block at 0x0000019A9294E5C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000019A90A9E060, 8 bytes long.
 Data: <&#160;H&#156;&#146;&#154;   > A0 48 9C 92 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019A90A90BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019A90A918B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000019A90AA5E70, 16 bytes long.
 Data: <  &#170; &#154;           > 98 07 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019A90AA5DD0, 16 bytes long.
 Data: <p &#170; &#154;           > 70 07 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019A90AA16F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000019A90AA66E0, 16 bytes long.
 Data: <H &#170; &#154;           > 48 07 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019A90AA6640, 16 bytes long.
 Data: <  &#170; &#154;           > 20 07 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019A90AA6820, 16 bytes long.
 Data: <&#248; &#170; &#154;           > F8 06 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019A90AA6000, 16 bytes long.
 Data: <&#208; &#170; &#154;           > D0 06 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019A90AA4090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000019A90AA65F0, 16 bytes long.
 Data: <&#168;	&#170; &#154;           > A8 09 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019A90AA18D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000019A90AA5D80, 16 bytes long.
 Data: < 	&#170; &#154;           > 80 09 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019A90AA5E20, 16 bytes long.
 Data: <X	&#170; &#154;           > 58 09 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019A90AA6870, 16 bytes long.
 Data: <0	&#170; &#154;           > 30 09 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019A90AA6A00, 16 bytes long.
 Data: < 	&#170; &#154;           > 08 09 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019A90AA5FB0, 16 bytes long.
 Data: <&#224; &#170; &#154;           > E0 08 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019A90AA5D30, 16 bytes long.
 Data: <&#184; &#170; &#154;           > B8 08 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019A90AA0D30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000019A90AA65A0, 16 bytes long.
 Data: <  &#170; &#154;           > 90 08 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019A90AA0890, 320 bytes long.
 Data: <&#160;e&#170; &#154;   0 &#170; &#154;   > A0 65 AA 90 9A 01 00 00 30 0D AA 90 9A 01 00 00 
{276} normal block at 0x0000019A90AA5EC0, 16 bytes long.
 Data: <&#176; &#170; &#154;           > B0 06 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019A90AA5F60, 16 bytes long.
 Data: <  &#170; &#154;           > 88 06 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019A90AA1390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000019A90AA6550, 16 bytes long.
 Data: <` &#170; &#154;           > 60 06 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019A90AA1330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000019A90AA62D0, 16 bytes long.
 Data: <&#168; &#170; &#154;           > A8 05 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019A90AA5CE0, 16 bytes long.
 Data: <  &#170; &#154;           > 80 05 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019A90AA68C0, 16 bytes long.
 Data: <X &#170; &#154;           > 58 05 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019A90AA6460, 16 bytes long.
 Data: <0 &#170; &#154;           > 30 05 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019A90AA6320, 16 bytes long.
 Data: <  &#170; &#154;           > 08 05 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019A90AA6C30, 16 bytes long.
 Data: <&#224; &#170; &#154;           > E0 04 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019A90AA6690, 16 bytes long.
 Data: <0C&#170; &#154;           > 30 43 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019A90AA4330, 40 bytes long.
 Data: < f&#170; &#154;   &#192;?&#156;&#146;&#154;   > 90 66 AA 90 9A 01 00 00 C0 3F 9C 92 9A 01 00 00 
{262} normal block at 0x0000019A90AA60F0, 16 bytes long.
 Data: <&#192; &#170; &#154;           > C0 04 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019A90AA6B40, 16 bytes long.
 Data: <  &#170; &#154;           > 98 04 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019A90AA12D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000019A90AA61E0, 16 bytes long.
 Data: <p &#170; &#154;           > 70 04 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019A90AA0470, 992 bytes long.
 Data: <&#224;a&#170; &#154;   &#208; &#170; &#154;   > E0 61 AA 90 9A 01 00 00 D0 12 AA 90 9A 01 00 00 
{94} normal block at 0x0000019A90AA0AF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000019A90A9D160, 16 bytes long.
 Data: <&#176;F&#170; &#154;           > B0 46 AA 90 9A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000019A90AA46B0, 40 bytes long.
 Data: <`&#209;&#169; &#154;   &#240; &#170; &#154;   > 60 D1 A9 90 9A 01 00 00 F0 0A AA 90 9A 01 00 00 
{71} normal block at 0x0000019A90A9D480, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019A90A9D6B0, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019A90A9DB10, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019A90A9DAC0, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019A90A9DA70, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019A90A9D340, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019A90A9D660, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019A90A9DFC0, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019A90A9D110, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019A90A9DA20, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra