Task 38636578

Name BACE_A07_A34_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND4609_0
Workunit 31584803
Created 29 Apr 2026, 7:35:24 UTC
Sent 29 Apr 2026, 7:35:29 UTC
Report deadline 4 May 2026, 7:35:29 UTC
Received 30 Apr 2026, 3:53:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610880
Run time 6 hours 50 min 55 sec
CPU time 6 hours 50 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,879.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.14 MB
Peak swap size 12.71 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:17:56 (15160): wrapper (7.9.26016): starting
23:17:56 (15160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A34_0.pdb
QB_A07_A34_0.xml
QB_A07_A34.inpcrd
QB_A07_A34_input.yaml
QB_A07_A34.pdb
QB_A07_A34.prmtop
QB_A07_A34_sys.xml
run.bat
run.sh
23:17:58 (15160): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:17:58 (15160): 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 'E:\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 'E:\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
05:52:41 (15160): C:/Windows/system32/cmd.exe exited; CPU time 24655.671875
05:52:41 (15160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 319117221 bytes.
Dumping objects ->
{3835314} normal block at 0x00000259D4F04D90, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835303} normal block at 0x00000259D6D16970, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835292} normal block at 0x00000259D6D167F0, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835281} normal block at 0x00000259D6D16C70, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835270} normal block at 0x00000259D6D16CD0, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835239} normal block at 0x00000259D4F049A0, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835228} normal block at 0x00000259D6CDD060, 100 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) : {3835225} normal block at 0x00000259D4EFD890, 8 bytes long.
 Data: <  1&#213;Y   > 00 00 31 D5 59 02 00 00 
{3834578} normal block at 0x00000259D6CDC840, 100 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 0x00000259D4EFD7A0, 8 bytes long.
 Data: <&#240;&#174;&#209;&#214;Y   > F0 AE D1 D6 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000259D4EF0C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000259D4EF1890, 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 0x00000259D4F05C20, 16 bytes long.
 Data: <(h&#240;&#212;Y           > 28 68 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000259D4F06490, 16 bytes long.
 Data: < h&#240;&#212;Y           > 00 68 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000259D4F01540, 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 0x00000259D4F05720, 16 bytes long.
 Data: <&#216;g&#240;&#212;Y           > D8 67 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000259D4F06030, 16 bytes long.
 Data: <&#176;g&#240;&#212;Y           > B0 67 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000259D4F05A90, 16 bytes long.
 Data: < g&#240;&#212;Y           > 88 67 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000259D4F058B0, 16 bytes long.
 Data: <`g&#240;&#212;Y           > 60 67 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000259D4F04A10, 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 0x00000259D4F055E0, 16 bytes long.
 Data: <(&#197;&#238;&#212;Y           > 28 C5 EE D4 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000259D4F00BE0, 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 0x00000259D4F063A0, 16 bytes long.
 Data: < &#197;&#238;&#212;Y           > 00 C5 EE D4 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000259D4F062B0, 16 bytes long.
 Data: <&#216;&#196;&#238;&#212;Y           > D8 C4 EE D4 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000259D4F056D0, 16 bytes long.
 Data: <&#176;&#196;&#238;&#212;Y           > B0 C4 EE D4 59 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000259D4F05E00, 16 bytes long.
 Data: < &#196;&#238;&#212;Y           > 88 C4 EE D4 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000259D4F06260, 16 bytes long.
 Data: <`&#196;&#238;&#212;Y           > 60 C4 EE D4 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000259D4F05FE0, 16 bytes long.
 Data: <8&#196;&#238;&#212;Y           > 38 C4 EE D4 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000259D4F00A00, 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 0x00000259D4F06120, 16 bytes long.
 Data: < &#196;&#238;&#212;Y           > 10 C4 EE D4 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000259D4EEC410, 320 bytes long.
 Data: < a&#240;&#212;Y     &#240;&#212;Y   > 20 61 F0 D4 59 02 00 00 00 0A F0 D4 59 02 00 00 
{274} normal block at 0x00000259D4F05540, 16 bytes long.
 Data: <@g&#240;&#212;Y           > 40 67 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000259D4F05B80, 16 bytes long.
 Data: < g&#240;&#212;Y           > 18 67 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000259D4F013C0, 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 0x00000259D4F06170, 16 bytes long.
 Data: <&#240;f&#240;&#212;Y           > F0 66 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000259D4F01360, 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 0x00000259D4F05AE0, 16 bytes long.
 Data: <8f&#240;&#212;Y           > 38 66 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000259D4F05DB0, 16 bytes long.
 Data: < f&#240;&#212;Y           > 10 66 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000259D4F05680, 16 bytes long.
 Data: <&#232;e&#240;&#212;Y           > E8 65 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000259D4F05770, 16 bytes long.
 Data: <&#192;e&#240;&#212;Y           > C0 65 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000259D4F05EA0, 16 bytes long.
 Data: < e&#240;&#212;Y           > 98 65 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000259D4F05D60, 16 bytes long.
 Data: <pe&#240;&#212;Y           > 70 65 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000259D4F06300, 16 bytes long.
 Data: < N&#240;&#212;Y           > 00 4E F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000259D4F04E00, 40 bytes long.
 Data: < c&#240;&#212;Y   &#160;I&#240;&#212;Y   > 00 63 F0 D4 59 02 00 00 A0 49 F0 D4 59 02 00 00 
{260} normal block at 0x00000259D4F05A40, 16 bytes long.
 Data: <Pe&#240;&#212;Y           > 50 65 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000259D4F06080, 16 bytes long.
 Data: <(e&#240;&#212;Y           > 28 65 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000259D4F00760, 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 0x00000259D4F06350, 16 bytes long.
 Data: < e&#240;&#212;Y           > 00 65 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000259D4F06500, 992 bytes long.
 Data: <Pc&#240;&#212;Y   ` &#240;&#212;Y   > 50 63 F0 D4 59 02 00 00 60 07 F0 D4 59 02 00 00 
{92} normal block at 0x00000259D4F00F40, 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 0x00000259D4EFD250, 16 bytes long.
 Data: <  &#240;&#212;Y           > 00 06 F0 D4 59 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000259D4F00600, 40 bytes long.
 Data: <P&#210;&#239;&#212;Y   @ &#240;&#212;Y   > 50 D2 EF D4 59 02 00 00 40 0F F0 D4 59 02 00 00 
{69} normal block at 0x00000259D4EFCF80, 16 bytes long.
 Data: < &#234;&#232;;&#247;           > 80 EA E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000259D4EFDE80, 16 bytes long.
 Data: <@&#233;&#232;;&#247;           > 40 E9 E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000259D4EFD610, 16 bytes long.
 Data: <&#248;W&#229;;&#247;           > F8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000259D4EFD390, 16 bytes long.
 Data: <&#216;W&#229;;&#247;           > D8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000259D4EFDD40, 16 bytes long.
 Data: <P &#229;;&#247;           > 50 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000259D4EFCFD0, 16 bytes long.
 Data: <0 &#229;;&#247;           > 30 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000259D4EFD0C0, 16 bytes long.
 Data: <&#224; &#229;;&#247;           > E0 02 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000259D4EFD7F0, 16 bytes long.
 Data: <  &#229;;&#247;           > 10 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000259D4EFDCF0, 16 bytes long.
 Data: <p &#229;;&#247;           > 70 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000259D4EFD700, 16 bytes long.
 Data: < &#192;&#227;;&#247;           > 18 C0 E3 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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