Task 38639653

Name BACE_A29_A09_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND5943_0
Workunit 31587175
Created 30 Apr 2026, 23:07:40 UTC
Sent 30 Apr 2026, 23:07:50 UTC
Report deadline 5 May 2026, 23:07:50 UTC
Received 1 May 2026, 11:57:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 3 hours 16 min 57 sec
CPU time 3 hours 16 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.17 MB
Peak swap size 9.79 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:45:18 (8736): wrapper (7.9.26016): starting
10:45:18 (8736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A09_0.pdb
QB_A29_A09_0.xml
QB_A29_A09.inpcrd
QB_A29_A09_input.yaml
QB_A29_A09.pdb
QB_A29_A09.prmtop
QB_A29_A09_sys.xml
run.bat
run.sh
10:45:19 (8736): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:45:19 (8736): 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\1\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\1\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
13:57:39 (8736): C:/Windows/system32/cmd.exe exited; CPU time 11817.859375
13:57:39 (8736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 176852299 bytes.
Dumping objects ->
{3835531} normal block at 0x000001BB43BBC810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001BB43BBC6C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000001BB43BBC650, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x000001BB43BBC730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000001BB41E84AD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x000001BB43C08840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835443} normal block at 0x000001BB41E7DC20, 8 bytes long.
 Data: <  5B&#187;   > 00 00 35 42 BB 01 00 00 
{3833967} normal block at 0x000001BB41E7D0E0, 8 bytes long.
 Data: <&#240;V&#198;C&#187;   > F0 56 C6 43 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001BB41E71B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BB41E6EB20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001BB41E85740, 16 bytes long.
 Data: <&#184;f&#232;A&#187;           > B8 66 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BB41E85650, 16 bytes long.
 Data: < f&#232;A&#187;           > 90 66 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BB41E80CC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001BB41E85F60, 16 bytes long.
 Data: <hf&#232;A&#187;           > 68 66 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BB41E862D0, 16 bytes long.
 Data: <@f&#232;A&#187;           > 40 66 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BB41E85B50, 16 bytes long.
 Data: < f&#232;A&#187;           > 18 66 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BB41E85510, 16 bytes long.
 Data: <&#240;e&#232;A&#187;           > F0 65 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BB41E84BB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001BB41E85BA0, 16 bytes long.
 Data: <&#232; &#231;A&#187;           > E8 14 E7 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BB41E80C00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001BB41E86230, 16 bytes long.
 Data: <&#192; &#231;A&#187;           > C0 14 E7 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BB41E860F0, 16 bytes long.
 Data: <  &#231;A&#187;           > 98 14 E7 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BB41E85E20, 16 bytes long.
 Data: <p &#231;A&#187;           > 70 14 E7 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BB41E861E0, 16 bytes long.
 Data: <H &#231;A&#187;           > 48 14 E7 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BB41E86050, 16 bytes long.
 Data: <  &#231;A&#187;           > 20 14 E7 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BB41E86280, 16 bytes long.
 Data: <&#248; &#231;A&#187;           > F8 13 E7 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BB41E80960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001BB41E86190, 16 bytes long.
 Data: <&#208; &#231;A&#187;           > D0 13 E7 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BB41E713D0, 320 bytes long.
 Data: < a&#232;A&#187;   `	&#232;A&#187;   > 90 61 E8 41 BB 01 00 00 60 09 E8 41 BB 01 00 00 
{279} normal block at 0x000001BB41E856F0, 16 bytes long.
 Data: <&#208;e&#232;A&#187;           > D0 65 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BB41E86140, 16 bytes long.
 Data: <&#168;e&#232;A&#187;           > A8 65 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BB41E81500, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001BB41E85AB0, 16 bytes long.
 Data: < e&#232;A&#187;           > 80 65 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BB41E809C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001BB41E85DD0, 16 bytes long.
 Data: <&#200;d&#232;A&#187;           > C8 64 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BB41E85C40, 16 bytes long.
 Data: <&#160;d&#232;A&#187;           > A0 64 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BB41E860A0, 16 bytes long.
 Data: <xd&#232;A&#187;           > 78 64 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BB41E85560, 16 bytes long.
 Data: <Pd&#232;A&#187;           > 50 64 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BB41E85A60, 16 bytes long.
 Data: <(d&#232;A&#187;           > 28 64 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BB41E85D30, 16 bytes long.
 Data: < d&#232;A&#187;           > 00 64 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BB41E85A10, 16 bytes long.
 Data: <&#160;H&#232;A&#187;           > A0 48 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BB41E848A0, 40 bytes long.
 Data: < Z&#232;A&#187;   @ &#192;C&#187;   > 10 5A E8 41 BB 01 00 00 40 88 C0 43 BB 01 00 00 
{265} normal block at 0x000001BB41E86000, 16 bytes long.
 Data: <&#224;c&#232;A&#187;           > E0 63 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BB41E85B00, 16 bytes long.
 Data: <&#184;c&#232;A&#187;           > B8 63 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BB41E814A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001BB41E859C0, 16 bytes long.
 Data: < c&#232;A&#187;           > 90 63 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BB41E86390, 992 bytes long.
 Data: <&#192;Y&#232;A&#187;   &#160; &#232;A&#187;   > C0 59 E8 41 BB 01 00 00 A0 14 E8 41 BB 01 00 00 
{97} normal block at 0x000001BB41E80FC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001BB41E7DAE0, 16 bytes long.
 Data: <&#192;G&#232;A&#187;           > C0 47 E8 41 BB 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001BB41E847C0, 40 bytes long.
 Data: <&#224;&#218;&#231;A&#187;   &#192; &#232;A&#187;   > E0 DA E7 41 BB 01 00 00 C0 0F E8 41 BB 01 00 00 
{74} normal block at 0x000001BB41E7DA40, 16 bytes long.
 Data: < &#234;&#166;&#242;&#246;           > 80 EA A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001BB41E7D590, 16 bytes long.
 Data: <@&#233;&#166;&#242;&#246;           > 40 E9 A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BB41E7D9F0, 16 bytes long.
 Data: <&#248;W&#163;&#242;&#246;           > F8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BB41E7D950, 16 bytes long.
 Data: <&#216;W&#163;&#242;&#246;           > D8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BB41E7D090, 16 bytes long.
 Data: <P &#163;&#242;&#246;           > 50 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BB41E7D450, 16 bytes long.
 Data: <0 &#163;&#242;&#246;           > 30 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BB41E7CE60, 16 bytes long.
 Data: <&#224; &#163;&#242;&#246;           > E0 02 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BB41E7D040, 16 bytes long.
 Data: <  &#163;&#242;&#246;           > 10 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BB41E7D540, 16 bytes long.
 Data: <p &#163;&#242;&#246;           > 70 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BB41E7CFF0, 16 bytes long.
 Data: < &#192;&#161;&#242;&#246;           > 18 C0 A1 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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