Task 38637868

Name BACE_A33_A34_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND4790_0
Workunit 31585789
Created 29 Apr 2026, 21:38:35 UTC
Sent 29 Apr 2026, 21:38:47 UTC
Report deadline 4 May 2026, 21:38:47 UTC
Received 1 May 2026, 15:18:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652266
Run time 17 hours 6 min 30 sec
CPU time 16 hours 14 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,909.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.27 MB
Peak swap size 8.30 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:50:06 (6000): wrapper (7.9.26016): starting
15:50:06 (6000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A34_0.pdb
QB_A33_A34_0.xml
QB_A33_A34.inpcrd
QB_A33_A34_input.yaml
QB_A33_A34.pdb
QB_A33_A34.prmtop
QB_A33_A34_sys.xml
run.bat
run.sh
15:50:12 (6000): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:50:12 (6000): 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\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 'C:\ProgramData\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x000002238AC6E9C0, 8 bytes long.
 Data: <  - #   > 00 00 2D 8B 23 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002238CB446A0, 1080 bytes long.
 Data: <df              > 64 66 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002238AC625E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:43:15 (5212): wrapper (7.9.26016): starting
19:43:15 (5212): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1745} normal block at 0x000001E646C459B0, 8 bytes long.
 Data: <   F    > 00 00 BB 46 E6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001E646C46AC0, 1080 bytes long.
 Data: < ^              > 84 5E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
21:10:13 (26640): wrapper (7.9.26016): starting
21:10:13 (26640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1745} normal block at 0x000001FAF9FB5FF0, 8 bytes long.
 Data: <        > 00 00 F7 F9 FA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001FAF9FB6CA0, 1080 bytes long.
 Data: <P@              > 50 40 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
21:11:25 (12936): wrapper (7.9.26016): starting
21:11:25 (12936): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1745} normal block at 0x000001B894457C50, 8 bytes long.
 Data: <        > 00 00 9F 94 B8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001B894458A90, 1080 bytes long.
 Data: < 8              > 8C 38 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
Object dump complete.
00:10:49 (19516): wrapper (7.9.26016): starting
00:10:49 (19516): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:17:07 (19516): C:/Windows/system32/cmd.exe exited; CPU time 58480.765625
17:17:07 (19516): 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: 1134774964 bytes.
Dumping objects ->
{1833} normal block at 0x000001CE26055450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1822} normal block at 0x000001CE260554C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1811} normal block at 0x000001CE26055300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1800} normal block at 0x000001CE26054F80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1789} normal block at 0x000001CE26055370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1758} normal block at 0x000001CE26040A90, 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) : {1745} normal block at 0x000001CE26056910, 8 bytes long.
 Data: <   '    > 00 00 BD 27 CE 01 00 00 
{307} normal block at 0x000001CE260561E0, 8 bytes long.
 Data: < n &    > 90 6E 05 26 CE 01 00 00 
{298} normal block at 0x000001CE26041CB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001CE26056000, 16 bytes long.
 Data: < m &            > 98 6D 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CE260565A0, 16 bytes long.
 Data: <pm &            > 70 6D 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CE26050470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001CE260567D0, 16 bytes long.
 Data: <Hm &            > 48 6D 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CE26055F60, 16 bytes long.
 Data: < m &            > 20 6D 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CE26056780, 16 bytes long.
 Data: < l &            > F8 6C 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CE26055E70, 16 bytes long.
 Data: < l &            > D0 6C 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CE26054F10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001CE26056280, 16 bytes long.
 Data: <h  &            > 68 F5 03 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CE2604F750, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001CE26055D80, 16 bytes long.
 Data: <@  &            > 40 F5 03 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CE26056550, 16 bytes long.
 Data: <   &            > 18 F5 03 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE26056730, 16 bytes long.
 Data: <   &            > F0 F4 03 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE26056690, 16 bytes long.
 Data: <   &            > C8 F4 03 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CE26055F10, 16 bytes long.
 Data: <   &            > A0 F4 03 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CE26056370, 16 bytes long.
 Data: <x  &            > 78 F4 03 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE260500B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001CE26055BA0, 16 bytes long.
 Data: <P  &            > 50 F4 03 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE2603F450, 320 bytes long.
 Data: < [ &       &    > A0 5B 05 26 CE 01 00 00 B0 00 05 26 CE 01 00 00 
{277} normal block at 0x000001CE26056500, 16 bytes long.
 Data: < l &            > B0 6C 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CE26055C90, 16 bytes long.
 Data: < l &            > 88 6C 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CE26050230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001CE260568C0, 16 bytes long.
 Data: <`l &            > 60 6C 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CE260502F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001CE260564B0, 16 bytes long.
 Data: < k &            > A8 6B 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CE26056460, 16 bytes long.
 Data: < k &            > 80 6B 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE26055EC0, 16 bytes long.
 Data: <Xk &            > 58 6B 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CE260569B0, 16 bytes long.
 Data: <0k &            > 30 6B 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CE26056870, 16 bytes long.
 Data: < k &            > 08 6B 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE26056410, 16 bytes long.
 Data: < j &            > E0 6A 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CE26055E20, 16 bytes long.
 Data: < N &            > A0 4E 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE26054EA0, 40 bytes long.
 Data: < ^ &       &    > 20 5E 05 26 CE 01 00 00 90 0A 04 26 CE 01 00 00 
{263} normal block at 0x000001CE26055CE0, 16 bytes long.
 Data: < j &            > C0 6A 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CE260566E0, 16 bytes long.
 Data: < j &            > 98 6A 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CE2604F7B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001CE26056820, 16 bytes long.
 Data: <pj &            > 70 6A 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CE26056A70, 992 bytes long.
 Data: < h &       &    > 20 68 05 26 CE 01 00 00 B0 F7 04 26 CE 01 00 00 
{95} normal block at 0x000001CE26050590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001CE2604DD20, 16 bytes long.
 Data: < S &            > E0 53 05 26 CE 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CE260553E0, 40 bytes long.
 Data: <   &       &    > 20 DD 04 26 CE 01 00 00 90 05 05 26 CE 01 00 00 
{72} normal block at 0x000001CE2604DC30, 16 bytes long.
 Data: <  %             > 80 EA 25 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CE2604D6E0, 16 bytes long.
 Data: <@ %             > 40 E9 25 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CE2604E180, 16 bytes long.
 Data: < W"             > F8 57 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CE2604E130, 16 bytes long.
 Data: < W"             > D8 57 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CE2604DCD0, 16 bytes long.
 Data: <P "             > 50 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CE2604DAA0, 16 bytes long.
 Data: <0 "             > 30 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CE2604DAF0, 16 bytes long.
 Data: <  "             > E0 02 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CE2604E220, 16 bytes long.
 Data: <  "             > 10 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CE2604DFF0, 16 bytes long.
 Data: <p "             > 70 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CE2604E0E0, 16 bytes long.
 Data: <                > 18 C0 20 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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