Task 38640758

Name BACE_A32_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND2376_0
Workunit 31588063
Created 1 May 2026, 21:14:01 UTC
Sent 1 May 2026, 21:14:05 UTC
Report deadline 6 May 2026, 21:14:05 UTC
Received 2 May 2026, 16:23:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 3 hours 39 min 36 sec
CPU time 3 hours 39 min 36 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 691.99 MB
Peak swap size 9.82 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:46:45 (32112): wrapper (7.9.26016): starting
14:46:45 (32112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
14:46:46 (32112): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:46:46 (32112): 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
18:23:42 (32112): C:/Windows/system32/cmd.exe exited; CPU time 13176.453125
18:23:42 (32112): 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: 221202255 bytes.
Dumping objects ->
{3835531} normal block at 0x000001B497F2C260, 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 0x000001B497F2C3B0, 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 0x000001B497F2C420, 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 0x000001B497F2C6C0, 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 0x000001B4960C4AF0, 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 0x000001B497F795F0, 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 0x000001B4960BD3D0, 8 bytes long.
 Data: <  ]&#150;&#180;   > 00 00 5D 96 B4 01 00 00 
{3833967} normal block at 0x000001B4960BCF20, 8 bytes long.
 Data: <&#240;w&#252;&#151;&#180;   > F0 77 FC 97 B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B4960B2350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B4960AF860, 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 0x000001B4960C5C10, 16 bytes long.
 Data: <&#216;f &#150;&#180;           > D8 66 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B4960C5990, 16 bytes long.
 Data: <&#176;f &#150;&#180;           > B0 66 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B4960C1040, 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 0x000001B4960C5D00, 16 bytes long.
 Data: < f &#150;&#180;           > 88 66 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B4960C5800, 16 bytes long.
 Data: <`f &#150;&#180;           > 60 66 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B4960C6250, 16 bytes long.
 Data: <8f &#150;&#180;           > 38 66 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B4960C5850, 16 bytes long.
 Data: < f &#150;&#180;           > 10 66 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B4960C4BD0, 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 0x000001B4960C5E40, 16 bytes long.
 Data: <   &#150;&#180;           > 98 15 0B 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B4960C0C20, 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 0x000001B4960C57B0, 16 bytes long.
 Data: <p  &#150;&#180;           > 70 15 0B 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B4960C5670, 16 bytes long.
 Data: <H  &#150;&#180;           > 48 15 0B 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B4960C5620, 16 bytes long.
 Data: <   &#150;&#180;           > 20 15 0B 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B4960C6160, 16 bytes long.
 Data: <&#248;  &#150;&#180;           > F8 14 0B 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B4960C5BC0, 16 bytes long.
 Data: <&#208;  &#150;&#180;           > D0 14 0B 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B4960C5760, 16 bytes long.
 Data: <&#168;  &#150;&#180;           > A8 14 0B 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B4960C1400, 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 0x000001B4960C55D0, 16 bytes long.
 Data: <   &#150;&#180;           > 80 14 0B 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B4960B1480, 320 bytes long.
 Data: <&#208;U &#150;&#180;      &#150;&#180;   > D0 55 0C 96 B4 01 00 00 00 14 0C 96 B4 01 00 00 
{279} normal block at 0x000001B4960C61B0, 16 bytes long.
 Data: <&#240;e &#150;&#180;           > F0 65 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B4960C5710, 16 bytes long.
 Data: <&#200;e &#150;&#180;           > C8 65 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B4960C0920, 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 0x000001B4960C5580, 16 bytes long.
 Data: <&#160;e &#150;&#180;           > A0 65 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B4960C0F80, 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 0x000001B4960C5B70, 16 bytes long.
 Data: <&#232;d &#150;&#180;           > E8 64 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B4960C6200, 16 bytes long.
 Data: <&#192;d &#150;&#180;           > C0 64 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B4960C5490, 16 bytes long.
 Data: < d &#150;&#180;           > 98 64 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B4960C5B20, 16 bytes long.
 Data: <pd &#150;&#180;           > 70 64 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B4960C5440, 16 bytes long.
 Data: <Hd &#150;&#180;           > 48 64 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B4960C5530, 16 bytes long.
 Data: < d &#150;&#180;           > 20 64 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B4960C5FD0, 16 bytes long.
 Data: <&#160;I &#150;&#180;           > A0 49 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B4960C49A0, 40 bytes long.
 Data: <&#208;_ &#150;&#180;   &#240;&#149;&#247;&#151;&#180;   > D0 5F 0C 96 B4 01 00 00 F0 95 F7 97 B4 01 00 00 
{265} normal block at 0x000001B4960C5DF0, 16 bytes long.
 Data: < d &#150;&#180;           > 00 64 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B4960C56C0, 16 bytes long.
 Data: <&#216;c &#150;&#180;           > D8 63 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B4960C0F20, 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 0x000001B4960C5DA0, 16 bytes long.
 Data: <&#176;c &#150;&#180;           > B0 63 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B4960C63B0, 992 bytes long.
 Data: <&#160;] &#150;&#180;      &#150;&#180;   > A0 5D 0C 96 B4 01 00 00 20 0F 0C 96 B4 01 00 00 
{97} normal block at 0x000001B4960C0D40, 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 0x000001B4960BD0B0, 16 bytes long.
 Data: <&#224;N &#150;&#180;           > E0 4E 0C 96 B4 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001B4960C4EE0, 40 bytes long.
 Data: <&#176;&#208; &#150;&#180;   @  &#150;&#180;   > B0 D0 0B 96 B4 01 00 00 40 0D 0C 96 B4 01 00 00 
{74} normal block at 0x000001B4960BD8D0, 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 0x000001B4960BD380, 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 0x000001B4960BD830, 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 0x000001B4960BCE80, 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 0x000001B4960BD600, 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 0x000001B4960BD290, 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 0x000001B4960BD6A0, 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 0x000001B4960BD650, 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 0x000001B4960BD740, 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 0x000001B4960BD150, 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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