Task 38611348

Name MCL1_A35_A41_r0_1-QUICO_ATM_OpenFF_MCL1-2-6-RND4208_1
Workunit 31564072
Created 15 Apr 2026, 18:42:46 UTC
Sent 15 Apr 2026, 18:43:06 UTC
Report deadline 20 Apr 2026, 18:43:06 UTC
Received 15 Apr 2026, 22:58:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 4 hours 8 min 36 sec
CPU time 3 hours 17 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,327.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.96 MB
Peak swap size 6.67 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
11:50:32 (13168): wrapper (7.9.26016): starting
11:50:32 (13168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A41_0.pdb
QB_A35_A41_0.xml
QB_A35_A41.inpcrd
QB_A35_A41_input.yaml
QB_A35_A41.pdb
QB_A35_A41.prmtop
QB_A35_A41_sys.xml
run.bat
run.sh
11:50:34 (13168): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:50:34 (13168): 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
15:58:06 (13168): C:/Windows/system32/cmd.exe exited; CPU time 11821.375000
15:58:06 (13168): 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: 175476603 bytes.
Dumping objects ->
{3835635} normal block at 0x0000020CFD8CCE30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835624} normal block at 0x0000020CFBBE4E80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835613} normal block at 0x0000020CFBBE4DA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835602} normal block at 0x0000020CFBBE4BE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835591} normal block at 0x0000020CFBBE48D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835560} normal block at 0x0000020CFD91A520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x0000020CFD92E520, 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) : {3835546} normal block at 0x0000020CFBBDD120, 8 bytes long.
 Data: <  i&#253;    > 00 00 69 FD 0C 02 00 00 
{3834720} normal block at 0x0000020CFD92EE10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000020CFBBDDE90, 8 bytes long.
 Data: < &#215;&#188;&#251;    > 20 D7 BC FB 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020CFBBD1650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020CFBBD1FF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000020CFBBE6030, 16 bytes long.
 Data: <&#232;f&#190;&#251;            > E8 66 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020CFBBE54F0, 16 bytes long.
 Data: <&#192;f&#190;&#251;            > C0 66 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020CFBBE11D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000020CFBBE5D10, 16 bytes long.
 Data: < f&#190;&#251;            > 98 66 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020CFBBE55E0, 16 bytes long.
 Data: <pf&#190;&#251;            > 70 66 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020CFBBE6260, 16 bytes long.
 Data: <Hf&#190;&#251;            > 48 66 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020CFBBE54A0, 16 bytes long.
 Data: < f&#190;&#251;            > 20 66 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020CFBBE4EF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000020CFBBE6210, 16 bytes long.
 Data: <X &#189;&#251;            > 58 07 BD FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020CFBBE0E10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000020CFBBE60D0, 16 bytes long.
 Data: <0 &#189;&#251;            > 30 07 BD FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020CFBBE5B80, 16 bytes long.
 Data: <  &#189;&#251;            > 08 07 BD FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020CFBBE5C20, 16 bytes long.
 Data: <&#224; &#189;&#251;            > E0 06 BD FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020CFBBE5B30, 16 bytes long.
 Data: <&#184; &#189;&#251;            > B8 06 BD FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020CFBBE61C0, 16 bytes long.
 Data: <  &#189;&#251;            > 90 06 BD FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020CFBBE5400, 16 bytes long.
 Data: <h &#189;&#251;            > 68 06 BD FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020CFBBE1050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020CFBBE5630, 16 bytes long.
 Data: <@ &#189;&#251;            > 40 06 BD FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020CFBBD0640, 320 bytes long.
 Data: <0V&#190;&#251;    P &#190;&#251;    > 30 56 BE FB 0C 02 00 00 50 10 BE FB 0C 02 00 00 
{275} normal block at 0x0000020CFBBE5FE0, 16 bytes long.
 Data: < f&#190;&#251;            > 00 66 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020CFBBE5450, 16 bytes long.
 Data: <&#216;e&#190;&#251;            > D8 65 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020CFBBE0930, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000020CFBBE5950, 16 bytes long.
 Data: <&#176;e&#190;&#251;            > B0 65 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020CFBBE1410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000020CFBBE57C0, 16 bytes long.
 Data: <&#248;d&#190;&#251;            > F8 64 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020CFBBE6170, 16 bytes long.
 Data: <&#208;d&#190;&#251;            > D0 64 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020CFBBE6300, 16 bytes long.
 Data: <&#168;d&#190;&#251;            > A8 64 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020CFBBE5F90, 16 bytes long.
 Data: < d&#190;&#251;            > 80 64 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020CFBBE5AE0, 16 bytes long.
 Data: <Xd&#190;&#251;            > 58 64 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020CFBBE5900, 16 bytes long.
 Data: <0d&#190;&#251;            > 30 64 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020CFBBE58B0, 16 bytes long.
 Data: <&#192;L&#190;&#251;            > C0 4C BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020CFBBE4CC0, 40 bytes long.
 Data: <&#176;X&#190;&#251;     &#165;&#145;&#253;    > B0 58 BE FB 0C 02 00 00 20 A5 91 FD 0C 02 00 00 
{261} normal block at 0x0000020CFBBE5A90, 16 bytes long.
 Data: < d&#190;&#251;            > 10 64 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020CFBBE5860, 16 bytes long.
 Data: <&#232;c&#190;&#251;            > E8 63 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020CFBBE1590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000020CFBBE5A40, 16 bytes long.
 Data: <&#192;c&#190;&#251;            > C0 63 BE FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020CFBBE63C0, 992 bytes long.
 Data: <@Z&#190;&#251;      &#190;&#251;    > 40 5A BE FB 0C 02 00 00 90 15 BE FB 0C 02 00 00 
{93} normal block at 0x0000020CFBBE0C30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000020CFBBDD0D0, 16 bytes long.
 Data: < &#210;&#188;&#251;            > 80 D2 BC FB 0C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020CFBBCD280, 40 bytes long.
 Data: <&#208;&#208;&#189;&#251;    0 &#190;&#251;    > D0 D0 BD FB 0C 02 00 00 30 0C BE FB 0C 02 00 00 
{70} normal block at 0x0000020CFBBDDD00, 16 bytes long.
 Data: < &#234;hf&#246;           > 80 EA 68 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020CFBBDD440, 16 bytes long.
 Data: <@&#233;hf&#246;           > 40 E9 68 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020CFBBDDCB0, 16 bytes long.
 Data: <&#248;Wef&#246;           > F8 57 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020CFBBDD3A0, 16 bytes long.
 Data: <&#216;Wef&#246;           > D8 57 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020CFBBDD4E0, 16 bytes long.
 Data: <P ef&#246;           > 50 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020CFBBDD800, 16 bytes long.
 Data: <0 ef&#246;           > 30 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020CFBBDD580, 16 bytes long.
 Data: <&#224; ef&#246;           > E0 02 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020CFBBDDDA0, 16 bytes long.
 Data: <  ef&#246;           > 10 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020CFBBDD030, 16 bytes long.
 Data: <p ef&#246;           > 70 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020CFBBDD710, 16 bytes long.
 Data: < &#192;cf&#246;           > 18 C0 63 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra