Task 38616515

Name	hif2a_2_A11_A07_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND6924_0
Workunit	31568375
Created	17 Apr 2026, 21:07:42 UTC
Sent	17 Apr 2026, 21:07:47 UTC
Report deadline	22 Apr 2026, 21:07:47 UTC
Received	19 Apr 2026, 0:31:09 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	561610
Run time	3 hours 31 min 54 sec
CPU time	3 hours 31 min 36 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	5,161.13 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	445.66 MB
Peak swap size	4.89 GB
Peak disk usage	2.90 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:12:55 (33936): wrapper (7.9.26016): starting
17:12:55 (33936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
17:12:56 (33936): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:12:56 (33936): 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) : {3835102} normal block at 0x000002395C7BCFD0, 8 bytes long.
 Data: <  u\9   > 00 00 75 5C 39 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833942} normal block at 0x000002395C89E570, 1080 bytes long.
 Data: <                > D8 0F 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002395C7B0CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:36:05 (28692): wrapper (7.9.26016): starting
17:36:05 (28692): 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) : {1456} normal block at 0x00000215A6A77B90, 8 bytes long.
 Data: <        > 00 00 E8 A6 15 02 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x00000215A6A78890, 1080 bytes long.
 Data: <                > 9C 88 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
18:20:51 (34416): wrapper (7.9.26016): starting
18:20:51 (34416): 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) : {1456} normal block at 0x000002D0CE066220, 8 bytes long.
 Data: <        > 00 00 00 CE D0 02 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x000002D0CE066C50, 1080 bytes long.
 Data: < o              > D8 6F 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
18:52:45 (19364): wrapper (7.9.26016): starting
18:52:45 (19364): 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) : {1456} normal block at 0x0000022092EB5C80, 8 bytes long.
 Data: <  <     > 00 00 3C 93 20 02 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x0000022092EB66B0, 1080 bytes long.
 Data: <0l              > 30 6C 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
07:16:35 (14672): wrapper (7.9.26016): starting
07:16:35 (14672): 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) : {1456} normal block at 0x0000016B925E6970, 8 bytes long.
 Data: <  W k   > 00 00 57 92 6B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x0000016B925E7440, 1080 bytes long.
 Data: < V              > A8 56 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
15:54:29 (15292): wrapper (7.9.26016): starting
15:54:29 (15292): 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) : {1456} normal block at 0x0000019D34F160D0, 8 bytes long.
 Data: <  85    > 00 00 38 35 9D 01 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x0000019D34F16BF0, 1080 bytes long.
 Data: < Q              > DC 51 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
16:01:09 (26496): wrapper (7.9.26016): starting
16:01:09 (26496): 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) : {1456} normal block at 0x000002062BC37E00, 8 bytes long.
 Data: <   ,    > 00 00 01 2C 06 02 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x000002062BC38730, 1080 bytes long.
 Data: <                > 14 8B 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
16:27:00 (18056): wrapper (7.9.26016): starting
16:27:00 (18056): 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) : {1456} normal block at 0x0000017000796090, 8 bytes long.
 Data: <    p   > 00 00 B5 00 70 01 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x0000017000796890, 1080 bytes long.
 Data: < J              > BC 4A 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
16:35:08 (38784): wrapper (7.9.26016): starting
16:35:08 (38784): 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) : {1456} normal block at 0x0000025C646B5D20, 8 bytes long.
 Data: <   d\   > 00 00 C9 64 5C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x0000025C646B6C50, 1080 bytes long.
 Data: <                > 80 95 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
16:59:10 (24860): wrapper (7.9.26016): starting
16:59:10 (24860): 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) : {1456} normal block at 0x000002C0BC0861B0, 8 bytes long.
 Data: <  S     > 00 00 53 BC C0 02 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x000002C0BC086730, 1080 bytes long.
 Data: <                > B0 06 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
19:26:10 (27196): wrapper (7.9.26016): starting
19:26:10 (27196): 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) : {1456} normal block at 0x0000022614C67CF0, 8 bytes long.
 Data: <  d &   > 00 00 64 16 26 02 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x0000022614C683B0, 1080 bytes long.
 Data: <4               > 34 83 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
19:35:47 (22236): wrapper (7.9.26016): starting
19:35:47 (22236): 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
20:30:31 (22236): C:/Windows/system32/cmd.exe exited; CPU time 3257.265625
20:30:31 (22236): 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: 58622084 bytes.
Dumping objects ->
{1544} normal block at 0x000001C9CBE52ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1533} normal block at 0x000001C9CBE52BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1522} normal block at 0x000001C9CBE52DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1511} normal block at 0x000001C9CBE52D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1500} normal block at 0x000001C9CBE53100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1469} normal block at 0x000001C9CBE41E40, 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) : {1456} normal block at 0x000001C9CBE582C0, 8 bytes long.
 Data: <  .     > 00 00 2E CC C9 01 00 00 
{297} normal block at 0x000001C9CBE58810, 8 bytes long.
 Data: <0       > 30 93 E5 CB C9 01 00 00 
{288} normal block at 0x000001C9CBE44C00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001C9CBE58040, 16 bytes long.
 Data: <8               > 38 92 E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C9CBE580E0, 16 bytes long.
 Data: <                > 10 92 E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C9CBE54720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001C9CBE58950, 16 bytes long.
 Data: <                > E8 91 E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C9CBE58E50, 16 bytes long.
 Data: <                > C0 91 E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C9CBE587C0, 16 bytes long.
 Data: <                > 98 91 E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C9CBE58E00, 16 bytes long.
 Data: <p               > 70 91 E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C9CBE52CA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001C9CBE57FA0, 16 bytes long.
 Data: < 1              > B8 31 E4 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C9CBE548A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001C9CBE58B30, 16 bytes long.
 Data: < 1              > 90 31 E4 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C9CBE588B0, 16 bytes long.
 Data: <h1              > 68 31 E4 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C9CBE58C20, 16 bytes long.
 Data: <@1              > 40 31 E4 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C9CBE58AE0, 16 bytes long.
 Data: < 1              > 18 31 E4 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C9CBE58900, 16 bytes long.
 Data: < 0              > F0 30 E4 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C9CBE57FF0, 16 bytes long.
 Data: < 0              > C8 30 E4 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C9CBE54300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001C9CBE58540, 16 bytes long.
 Data: < 0              > A0 30 E4 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C9CBE430A0, 320 bytes long.
 Data: <@        C      > 40 85 E5 CB C9 01 00 00 00 43 E5 CB C9 01 00 00 
{267} normal block at 0x000001C9CBE58B80, 16 bytes long.
 Data: <P               > 50 91 E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C9CBE57F50, 16 bytes long.
 Data: <(               > 28 91 E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C9CBE541E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001C9CBE58A40, 16 bytes long.
 Data: <                > 00 91 E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C9CBE54120, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001C9CBE58DB0, 16 bytes long.
 Data: <H               > 48 90 E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C9CBE58C70, 16 bytes long.
 Data: <                > 20 90 E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C9CBE58450, 16 bytes long.
 Data: <                > F8 8F E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C9CBE58D60, 16 bytes long.
 Data: <                > D0 8F E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C9CBE58400, 16 bytes long.
 Data: <                > A8 8F E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C9CBE586D0, 16 bytes long.
 Data: <                > 80 8F E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C9CBE58310, 16 bytes long.
 Data: <`.              > 60 2E E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C9CBE52E60, 40 bytes long.
 Data: <        @       > 10 83 E5 CB C9 01 00 00 40 1E E4 CB C9 01 00 00 
{253} normal block at 0x000001C9CBE58A90, 16 bytes long.
 Data: <`               > 60 8F E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C9CBE58D10, 16 bytes long.
 Data: <8               > 38 8F E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001C9CBE53AC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001C9CBE58EA0, 16 bytes long.
 Data: <                > 10 8F E5 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001C9CBE58F10, 992 bytes long.
 Data: <         :      > A0 8E E5 CB C9 01 00 00 C0 3A E5 CB C9 01 00 00 
{85} normal block at 0x000001C9CBE544E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001C9CBE50930, 16 bytes long.
 Data: < (              > A0 28 E4 CB C9 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001C9CBE428A0, 40 bytes long.
 Data: <0        D      > 30 09 E5 CB C9 01 00 00 E0 44 E5 CB C9 01 00 00 
{62} normal block at 0x000001C9CBE50110, 16 bytes long.
 Data: <   '            > 80 EA 16 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C9CBE4FB70, 16 bytes long.
 Data: <@  '            > 40 E9 16 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C9CBE50480, 16 bytes long.
 Data: < W '            > F8 57 13 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C9CBE50340, 16 bytes long.
 Data: < W '            > D8 57 13 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C9CBE502F0, 16 bytes long.
 Data: <P  '            > 50 04 13 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C9CBE507A0, 16 bytes long.
 Data: <0  '            > 30 04 13 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C9CBE50570, 16 bytes long.
 Data: <   '            > E0 02 13 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C9CBE4FEE0, 16 bytes long.
 Data: <   '            > 10 04 13 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C9CBE50750, 16 bytes long.
 Data: <p  '            > 70 04 13 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001C9CBE4FD50, 16 bytes long.
 Data: <   '            > 18 C0 11 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>