Task 38628171

Name MCL1_RE_A34_A40_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND3073_0
Workunit 31577868
Created 24 Apr 2026, 16:36:23 UTC
Sent 24 Apr 2026, 16:36:41 UTC
Report deadline 29 Apr 2026, 16:36:41 UTC
Received 24 Apr 2026, 23:58:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652229
Run time 1 hours 44 min
CPU time 1 hours 44 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 59,039.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 569.98 MB
Peak swap size 9.75 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:15:43 (10232): wrapper (7.9.26016): starting
00:15:43 (10232): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A40_0.pdb
QB_A34_A40_0.xml
QB_A34_A40.inpcrd
QB_A34_A40_input.yaml
QB_A34_A40.pdb
QB_A34_A40.prmtop
QB_A34_A40_sys.xml
run.bat
run.sh
00:15:44 (10232): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:15:44 (10232): 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
01:58:31 (10232): C:/Windows/system32/cmd.exe exited; CPU time 6240.515625
01:58:31 (10232): 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: 77625419 bytes.
Dumping objects ->
{3835456} normal block at 0x000001B3F212CB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001B3F03F4BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x000001B3F03F4D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835423} normal block at 0x000001B3F03F4B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835412} normal block at 0x000001B3F03F4AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835381} normal block at 0x000001B3F2173F20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835370} normal block at 0x000001B3F218E310, 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) : {3835367} normal block at 0x000001B3F03ED110, 8 bytes long.
 Data: <   &#240;&#179;   > 00 00 80 F0 B3 01 00 00 
{3834649} normal block at 0x000001B3F218EEC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001B3F03EDED0, 8 bytes long.
 Data: <&#192;X &#242;&#179;   > C0 58 1D F2 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B3F03E1550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B3F03E2300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001B3F03F5DE0, 16 bytes long.
 Data: <&#184;g?&#240;&#179;           > B8 67 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B3F03F5840, 16 bytes long.
 Data: < g?&#240;&#179;           > 90 67 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B3F03F1720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001B3F03F5570, 16 bytes long.
 Data: <hg?&#240;&#179;           > 68 67 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B3F03F5D90, 16 bytes long.
 Data: <@g?&#240;&#179;           > 40 67 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B3F03F6420, 16 bytes long.
 Data: < g?&#240;&#179;           > 18 67 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B3F03F5F20, 16 bytes long.
 Data: <&#240;f?&#240;&#179;           > F0 66 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B3F03F4F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001B3F03F63D0, 16 bytes long.
 Data: <&#232; ?&#240;&#179;           > E8 08 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B3F03F0D60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001B3F03F5CF0, 16 bytes long.
 Data: <&#192; ?&#240;&#179;           > C0 08 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B3F03F5C50, 16 bytes long.
 Data: <  ?&#240;&#179;           > 98 08 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B3F03F61F0, 16 bytes long.
 Data: <p ?&#240;&#179;           > 70 08 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B3F03F6380, 16 bytes long.
 Data: <H ?&#240;&#179;           > 48 08 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B3F03F57F0, 16 bytes long.
 Data: <  ?&#240;&#179;           > 20 08 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B3F03F5520, 16 bytes long.
 Data: <&#248; ?&#240;&#179;           > F8 07 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B3F03F0CA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001B3F03F5610, 16 bytes long.
 Data: <&#208; ?&#240;&#179;           > D0 07 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B3F03F07D0, 320 bytes long.
 Data: < V?&#240;&#179;   &#160; ?&#240;&#179;   > 10 56 3F F0 B3 01 00 00 A0 0C 3F F0 B3 01 00 00 
{274} normal block at 0x000001B3F03F61A0, 16 bytes long.
 Data: <&#208;f?&#240;&#179;           > D0 66 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B3F03F58E0, 16 bytes long.
 Data: <&#168;f?&#240;&#179;           > A8 66 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B3F03F0B20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001B3F03F6150, 16 bytes long.
 Data: < f?&#240;&#179;           > 80 66 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B3F03F17E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001B3F03F5B60, 16 bytes long.
 Data: <&#200;e?&#240;&#179;           > C8 65 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B3F03F5B10, 16 bytes long.
 Data: <&#160;e?&#240;&#179;           > A0 65 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B3F03F5CA0, 16 bytes long.
 Data: <xe?&#240;&#179;           > 78 65 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B3F03F54D0, 16 bytes long.
 Data: <Pe?&#240;&#179;           > 50 65 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B3F03F6100, 16 bytes long.
 Data: <(e?&#240;&#179;           > 28 65 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B3F03F5BB0, 16 bytes long.
 Data: < e?&#240;&#179;           > 00 65 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B3F03F62E0, 16 bytes long.
 Data: <&#224;N?&#240;&#179;           > E0 4E 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B3F03F4EE0, 40 bytes long.
 Data: <&#224;b?&#240;&#179;    ? &#242;&#179;   > E0 62 3F F0 B3 01 00 00 20 3F 17 F2 B3 01 00 00 
{260} normal block at 0x000001B3F03F5D40, 16 bytes long.
 Data: <&#224;d?&#240;&#179;           > E0 64 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B3F03F5ED0, 16 bytes long.
 Data: <&#184;d?&#240;&#179;           > B8 64 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B3F03F0BE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001B3F03F55C0, 16 bytes long.
 Data: < d?&#240;&#179;           > 90 64 3F F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B3F03F6490, 992 bytes long.
 Data: <&#192;U?&#240;&#179;   &#224; ?&#240;&#179;   > C0 55 3F F0 B3 01 00 00 E0 0B 3F F0 B3 01 00 00 
{92} normal block at 0x000001B3F03F0B80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001B3F03EDE80, 16 bytes long.
 Data: <&#224;&#227;=&#240;&#179;           > E0 E3 3D F0 B3 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B3F03DE3E0, 40 bytes long.
 Data: < &#222;>&#240;&#179;     ?&#240;&#179;   > 80 DE 3E F0 B3 01 00 00 80 0B 3F F0 B3 01 00 00 
{69} normal block at 0x000001B3F03EDBB0, 16 bytes long.
 Data: < &#234;l&#238;&#246;           > 80 EA 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B3F03ED340, 16 bytes long.
 Data: <@&#233;l&#238;&#246;           > 40 E9 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B3F03ED930, 16 bytes long.
 Data: <&#248;Wi&#238;&#246;           > F8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B3F03ED610, 16 bytes long.
 Data: <&#216;Wi&#238;&#246;           > D8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B3F03EDAC0, 16 bytes long.
 Data: <P i&#238;&#246;           > 50 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B3F03EDA70, 16 bytes long.
 Data: <0 i&#238;&#246;           > 30 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B3F03EDCA0, 16 bytes long.
 Data: <&#224; i&#238;&#246;           > E0 02 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B3F03ED5C0, 16 bytes long.
 Data: <  i&#238;&#246;           > 10 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B3F03ED7F0, 16 bytes long.
 Data: <p i&#238;&#246;           > 70 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B3F03ED0C0, 16 bytes long.
 Data: < &#192;g&#238;&#246;           > 18 C0 67 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra