Task 38635180

Name	BACE_A32_A16_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-0-6-RND6747_0
Workunit	31583655
Created	28 Apr 2026, 12:53:03 UTC
Sent	28 Apr 2026, 13:01:52 UTC
Report deadline	3 May 2026, 13:01:52 UTC
Received	1 May 2026, 13:51:23 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	609939
Run time	9 hours 27 min 26 sec
CPU time	8 hours 21 min 55 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	6,878.79 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	564.78 MB
Peak swap size	1.44 GB
Peak disk usage	3.22 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:54:54 (6152): wrapper (7.9.26016): starting
13:54:54 (6152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A16_0.pdb
QB_A32_A16_0.xml
QB_A32_A16.inpcrd
QB_A32_A16_input.yaml
QB_A32_A16.pdb
QB_A32_A16.prmtop
QB_A32_A16_sys.xml
run.bat
run.sh
13:55:00 (6152): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:55:00 (6152): 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) : {3835080} normal block at 0x000001EEC61349D0, 8 bytes long.
 Data: <        > 00 00 07 C6 EE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833938} normal block at 0x000001EEC621EB70, 1080 bytes long.
 Data: <                > 88 05 00 00 CD CD CD CD 14 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001EEC613DA40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:38:18 (7712): wrapper (7.9.26016): starting
11:38:18 (7712): 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) : {1436} normal block at 0x00000133F0C1F600, 8 bytes long.
 Data: <    3   > 00 00 BA F0 33 01 00 00 
..\lib\diagnostics_win.cpp(417) : {294} normal block at 0x00000133F0C209F0, 1080 bytes long.
 Data: <                > E8 1F 00 00 CD CD CD CD 0C 01 00 00 00 00 00 00 
Object dump complete.
09:52:55 (2700): wrapper (7.9.26016): starting
09:52:55 (2700): 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
13:06:03 (2700): C:/Windows/system32/cmd.exe exited; CPU time 10220.859375
13:06:03 (2700): 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: 109711024 bytes.
Dumping objects ->
{1524} normal block at 0x000001CF34C9E7D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1513} normal block at 0x000001CF34C9EAE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1502} normal block at 0x000001CF34C9EBC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1491} normal block at 0x000001CF34C9EA70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1480} normal block at 0x000001CF34C9ED10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1449} normal block at 0x000001CF34C85210, 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) : {1436} normal block at 0x000001CF34C9FDE0, 8 bytes long.
 Data: <  S6    > 00 00 53 36 CF 01 00 00 
{295} normal block at 0x000001CF34C9F0C0, 8 bytes long.
 Data: <   4    > 20 08 CA 34 CF 01 00 00 
{286} normal block at 0x000001CF34C84B10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001CF34C9FD40, 16 bytes long.
 Data: <(  4            > 28 07 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF34C9F160, 16 bytes long.
 Data: <   4            > 00 07 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CF34C99690, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001CF34C9F480, 16 bytes long.
 Data: <   4            > D8 06 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF34C9FCA0, 16 bytes long.
 Data: <   4            > B0 06 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CF34C9F110, 16 bytes long.
 Data: <   4            > 88 06 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CF34C9F7F0, 16 bytes long.
 Data: <`  4            > 60 06 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF34C9E6F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001CF34C9FD90, 16 bytes long.
 Data: < J 4            > A8 4A C8 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF34C995D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001CF34C9FBB0, 16 bytes long.
 Data: < J 4            > 80 4A C8 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CF34C9F750, 16 bytes long.
 Data: <XJ 4            > 58 4A C8 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CF34C9FB10, 16 bytes long.
 Data: <0J 4            > 30 4A C8 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CF34C9F2A0, 16 bytes long.
 Data: < J 4            > 08 4A C8 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF34C9F700, 16 bytes long.
 Data: < I 4            > E0 49 C8 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF34C9F070, 16 bytes long.
 Data: < I 4            > B8 49 C8 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CF34C999F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001CF34C9FAC0, 16 bytes long.
 Data: < I 4            > 90 49 C8 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CF34C84990, 320 bytes long.
 Data: <   4       4    > C0 FA C9 34 CF 01 00 00 F0 99 C9 34 CF 01 00 00 
{265} normal block at 0x000001CF34C9FA70, 16 bytes long.
 Data: <@  4            > 40 06 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF34C9F9D0, 16 bytes long.
 Data: <   4            > 18 06 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CF34C99B10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001CF34C9F4D0, 16 bytes long.
 Data: <   4            > F0 05 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF34C99D50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001CF34C9F660, 16 bytes long.
 Data: <8  4            > 38 05 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF34C9F390, 16 bytes long.
 Data: <   4            > 10 05 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CF34C9F2F0, 16 bytes long.
 Data: <   4            > E8 04 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CF34C9FC50, 16 bytes long.
 Data: <   4            > C0 04 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CF34C9F7A0, 16 bytes long.
 Data: <   4            > 98 04 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CF34C9F020, 16 bytes long.
 Data: <p  4            > 70 04 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CF34C9FB60, 16 bytes long.
 Data: <   4            > 90 E9 C9 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001CF34C9E990, 40 bytes long.
 Data: <`  4     R 4    > 60 FB C9 34 CF 01 00 00 10 52 C8 34 CF 01 00 00 
{251} normal block at 0x000001CF34C9F930, 16 bytes long.
 Data: <P  4            > 50 04 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001CF34C9F610, 16 bytes long.
 Data: <(  4            > 28 04 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001CF34C9A230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001CF34C9FC00, 16 bytes long.
 Data: <   4            > 00 04 CA 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001CF34CA0400, 992 bytes long.
 Data: <   4    0  4    > 00 FC C9 34 CF 01 00 00 30 A2 C9 34 CF 01 00 00 
{83} normal block at 0x000001CF34C9A050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001CF34C93820, 16 bytes long.
 Data: < Z 4            > 00 5A C8 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001CF34C85A00, 40 bytes long.
 Data: < 8 4    P  4    > 20 38 C9 34 CF 01 00 00 50 A0 C9 34 CF 01 00 00 
{60} normal block at 0x000001CF34C93AA0, 16 bytes long.
 Data: <                > 80 EA F8 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CF34C93640, 16 bytes long.
 Data: <@               > 40 E9 F8 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CF34C93960, 16 bytes long.
 Data: < W              > F8 57 F5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CF34C93460, 16 bytes long.
 Data: < W              > D8 57 F5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001CF34C93EB0, 16 bytes long.
 Data: <P               > 50 04 F5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001CF34C93E10, 16 bytes long.
 Data: <0               > 30 04 F5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001CF34C93E60, 16 bytes long.
 Data: <                > E0 02 F5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001CF34C94270, 16 bytes long.
 Data: <                > 10 04 F5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001CF34C93500, 16 bytes long.
 Data: <p               > 70 04 F5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001CF34C93DC0, 16 bytes long.
 Data: <                > 18 C0 F3 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>