Task 38641872

Name BACE_A07_A30_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND7695_0
Workunit 31588953
Created 3 May 2026, 12:03:19 UTC
Sent 3 May 2026, 12:03:23 UTC
Report deadline 8 May 2026, 12:03:23 UTC
Received 3 May 2026, 14:43:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 2 hours 39 min 16 sec
CPU time 2 hours 38 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.66 MB
Peak swap size 8.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:04:17 (8208): wrapper (7.9.26016): starting
14:04:17 (8208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A30_0.pdb
QB_A07_A30_0.xml
QB_A07_A30.inpcrd
QB_A07_A30_input.yaml
QB_A07_A30.pdb
QB_A07_A30.prmtop
QB_A07_A30_sys.xml
run.bat
run.sh
14:04:18 (8208): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:04:18 (8208): 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\4\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\4\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
16:42:48 (8208): C:/Windows/system32/cmd.exe exited; CPU time 9520.265625
16:42:48 (8208): 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: 147361065 bytes.
Dumping objects ->
{3835242} normal block at 0x000002B846E3C660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000002B846E3CC10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002B846E3CE40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x000002B8451356E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000002B845135670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x000002B846E85D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x000002B846E9E6E0, 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) : {3835153} normal block at 0x000002B84512D930, 8 bytes long.
 Data: <  QE&#184;   > 00 00 51 45 B8 02 00 00 
{3834545} normal block at 0x000002B846E9EFD0, 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 0x000002B84512DC50, 8 bytes long.
 Data: <`&#218; E&#184;   > 60 DA 11 45 B8 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002B845121400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B845122050, 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 0x000002B845135EA0, 16 bytes long.
 Data: <Hk E&#184;           > 48 6B 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B8451359F0, 16 bytes long.
 Data: < k E&#184;           > 20 6B 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B845131220, 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 0x000002B845136580, 16 bytes long.
 Data: <&#248;j E&#184;           > F8 6A 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B845136210, 16 bytes long.
 Data: <&#208;j E&#184;           > D0 6A 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B8451359A0, 16 bytes long.
 Data: <&#168;j E&#184;           > A8 6A 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B8451364E0, 16 bytes long.
 Data: < j E&#184;           > 80 6A 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B845135750, 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 0x000002B8451360D0, 16 bytes long.
 Data: <H&#253; E&#184;           > 48 FD 11 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B845131100, 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 0x000002B8451361C0, 16 bytes long.
 Data: < &#253; E&#184;           > 20 FD 11 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B845136080, 16 bytes long.
 Data: <&#248;&#252; E&#184;           > F8 FC 11 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B845136440, 16 bytes long.
 Data: <&#208;&#252; E&#184;           > D0 FC 11 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B845135D10, 16 bytes long.
 Data: <&#168;&#252; E&#184;           > A8 FC 11 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B845135950, 16 bytes long.
 Data: < &#252; E&#184;           > 80 FC 11 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B845135900, 16 bytes long.
 Data: <X&#252; E&#184;           > 58 FC 11 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B845130B00, 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 0x000002B845135B80, 16 bytes long.
 Data: <0&#252; E&#184;           > 30 FC 11 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B84511FC30, 320 bytes long.
 Data: < [ E&#184;      E&#184;   > 80 5B 13 45 B8 02 00 00 00 0B 13 45 B8 02 00 00 
{276} normal block at 0x000002B8451363F0, 16 bytes long.
 Data: <`j E&#184;           > 60 6A 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B845136490, 16 bytes long.
 Data: <8j E&#184;           > 38 6A 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B845130E00, 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 0x000002B845135A40, 16 bytes long.
 Data: < j E&#184;           > 10 6A 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B845131820, 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 0x000002B845135BD0, 16 bytes long.
 Data: <Xi E&#184;           > 58 69 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B845136170, 16 bytes long.
 Data: <0i E&#184;           > 30 69 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B845136030, 16 bytes long.
 Data: < i E&#184;           > 08 69 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B845135DB0, 16 bytes long.
 Data: <&#224;h E&#184;           > E0 68 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B8451358B0, 16 bytes long.
 Data: <&#184;h E&#184;           > B8 68 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B845136120, 16 bytes long.
 Data: < h E&#184;           > 90 68 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B845136670, 16 bytes long.
 Data: <&#160;Q E&#184;           > A0 51 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B8451351A0, 40 bytes long.
 Data: <pf E&#184;    ]&#232;F&#184;   > 70 66 13 45 B8 02 00 00 80 5D E8 46 B8 02 00 00 
{262} normal block at 0x000002B8451363A0, 16 bytes long.
 Data: <ph E&#184;           > 70 68 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B845135860, 16 bytes long.
 Data: <Hh E&#184;           > 48 68 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B845131A00, 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 0x000002B845136530, 16 bytes long.
 Data: < h E&#184;           > 20 68 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B845136820, 992 bytes long.
 Data: <0e E&#184;      E&#184;   > 30 65 13 45 B8 02 00 00 00 1A 13 45 B8 02 00 00 
{94} normal block at 0x000002B8451311C0, 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 0x000002B84512D340, 16 bytes long.
 Data: <@T E&#184;           > 40 54 13 45 B8 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002B845135440, 40 bytes long.
 Data: <@&#211; E&#184;   &#192;  E&#184;   > 40 D3 12 45 B8 02 00 00 C0 11 13 45 B8 02 00 00 
{71} normal block at 0x000002B84512D610, 16 bytes long.
 Data: < &#234;4 &#247;           > 80 EA 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B84512DE30, 16 bytes long.
 Data: <@&#233;4 &#247;           > 40 E9 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B84512DAC0, 16 bytes long.
 Data: <&#248;W1 &#247;           > F8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B84512D7A0, 16 bytes long.
 Data: <&#216;W1 &#247;           > D8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B84512DD40, 16 bytes long.
 Data: <P 1 &#247;           > 50 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B84512DC00, 16 bytes long.
 Data: <0 1 &#247;           > 30 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B84512E060, 16 bytes long.
 Data: <&#224; 1 &#247;           > E0 02 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B84512DB60, 16 bytes long.
 Data: <  1 &#247;           > 10 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B84512D660, 16 bytes long.
 Data: <p 1 &#247;           > 70 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B84512D2A0, 16 bytes long.
 Data: < &#192;/ &#247;           > 18 C0 2F 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra