Task 38615351
| Name | hif2a_2_A36_A24_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND0000_0 |
| Workunit | 31567652 |
| Created | 17 Apr 2026, 16:48:58 UTC |
| Sent | 17 Apr 2026, 17:03:14 UTC |
| Report deadline | 22 Apr 2026, 17:03:14 UTC |
| Received | 18 Apr 2026, 2:28:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649732 |
| Run time | 2 hours 34 min 57 sec |
| CPU time | 2 hours 34 min 57 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 54,075.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 408.86 MB |
| Peak swap size | 6.60 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:22:22 (2928): wrapper (7.9.26016): starting
19:22:22 (2928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
19:22:23 (2928): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:22:23 (2928): 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) : {3835095} normal block at 0x000001D76F7262C0, 8 bytes long.
Data: < no > 00 00 6E 6F D7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001D7711C3E40, 1080 bytes long.
Data: < 5 T > 98 35 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D76F72F830, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:47:38 (24108): wrapper (7.9.26016): starting
20:47:38 (24108): 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) : {1448} normal block at 0x0000019B38663150, 8 bytes long.
Data: < : > 00 00 0B 3A 9B 01 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x0000019B38665450, 1080 bytes long.
Data: < l D > 1C 6C 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
20:54:23 (11976): wrapper (7.9.26016): starting
20:54:23 (11976): 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) : {1448} normal block at 0x000002401DDE12F0, 8 bytes long.
Data: < @ > 00 00 DA 1D 40 02 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000002401DDE0240, 1080 bytes long.
Data: <T> D > 54 3E 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
20:54:42 (24116): wrapper (7.9.26016): starting
20:54:42 (24116): 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) : {1448} normal block at 0x000002222AC40FA0, 8 bytes long.
Data: < *" > 00 00 BF 2A 22 02 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000002222AC40210, 1080 bytes long.
Data: < # D > F8 23 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
20:57:45 (16032): wrapper (7.9.26016): starting
20:57:45 (16032): 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) : {1448} normal block at 0x000002A671490B90, 8 bytes long.
Data: < r > 00 00 D1 72 A6 02 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000002A6714902B0, 1080 bytes long.
Data: < 1 D > B8 31 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
21:04:30 (15996): wrapper (7.9.26016): starting
21:04:30 (15996): 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) : {1448} normal block at 0x00000273B1E016D0, 8 bytes long.
Data: < | s > 00 00 7C B3 73 02 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x00000273B1E002B0, 1080 bytes long.
Data: < D > EC 04 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
21:06:33 (11936): wrapper (7.9.26016): starting
21:06:33 (11936): 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
22:28:34 (11936): C:/Windows/system32/cmd.exe exited; CPU time 4900.140625
22:28:34 (11936): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 76569376 bytes.
Dumping objects ->
{1536} normal block at 0x00000228166FA390, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1525} normal block at 0x00000228166FA160, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1514} normal block at 0x00000228166FA1D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1503} normal block at 0x00000228166FA710, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1492} normal block at 0x00000228166FA4E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1461} normal block at 0x00000228166E6240, 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) : {1448} normal block at 0x0000022816701040, 8 bytes long.
Data: < ( > 00 00 F8 17 28 02 00 00
{298} normal block at 0x0000022816700B90, 8 bytes long.
Data: < p ( > B0 02 70 16 28 02 00 00
{289} normal block at 0x00000228166E61B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000022816700FA0, 16 bytes long.
Data: < 0p ( > 08 30 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022816700C80, 16 bytes long.
Data: < /p ( > E0 2F 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000228166FC190, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x0000022816701590, 16 bytes long.
Data: < /p ( > B8 2F 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022816700F50, 16 bytes long.
Data: < /p ( > 90 2F 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022816700F00, 16 bytes long.
Data: <h/p ( > 68 2F 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022816701310, 16 bytes long.
Data: <@/p ( > 40 2F 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000228166FA6A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x00000228167012C0, 16 bytes long.
Data: <( n ( > 28 BA 6E 16 28 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000228166FBD70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000022816700EB0, 16 bytes long.
Data: < n ( > 00 BA 6E 16 28 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022816700C30, 16 bytes long.
Data: < n ( > D8 B9 6E 16 28 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022816700BE0, 16 bytes long.
Data: < n ( > B0 B9 6E 16 28 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022816700B40, 16 bytes long.
Data: < n ( > 88 B9 6E 16 28 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022816700D70, 16 bytes long.
Data: <` n ( > 60 B9 6E 16 28 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022816700AF0, 16 bytes long.
Data: <8 n ( > 38 B9 6E 16 28 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000228166FBF50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000022816701270, 16 bytes long.
Data: < n ( > 10 B9 6E 16 28 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000228166EB910, 320 bytes long.
Data: <p p ( P o ( > 70 12 70 16 28 02 00 00 50 BF 6F 16 28 02 00 00
{268} normal block at 0x0000022816700A50, 16 bytes long.
Data: < /p ( > 20 2F 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022816700E10, 16 bytes long.
Data: < .p ( > F8 2E 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000228166FC0D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000022816700A00, 16 bytes long.
Data: < .p ( > D0 2E 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000228166FB6B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000022816701360, 16 bytes long.
Data: < .p ( > 18 2E 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022816701450, 16 bytes long.
Data: < -p ( > F0 2D 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022816701770, 16 bytes long.
Data: < -p ( > C8 2D 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022816701220, 16 bytes long.
Data: < -p ( > A0 2D 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022816701720, 16 bytes long.
Data: <x-p ( > 78 2D 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000228167009B0, 16 bytes long.
Data: <P-p ( > 50 2D 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022816700FF0, 16 bytes long.
Data: <@ o ( > 40 A2 6F 16 28 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000228166FA240, 40 bytes long.
Data: < p ( @bn ( > F0 0F 70 16 28 02 00 00 40 62 6E 16 28 02 00 00
{254} normal block at 0x0000022816701680, 16 bytes long.
Data: <0-p ( > 30 2D 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022816700D20, 16 bytes long.
Data: < -p ( > 08 2D 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000228166FB5F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000022816700CD0, 16 bytes long.
Data: < ,p ( > E0 2C 70 16 28 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000022816702CE0, 992 bytes long.
Data: < p ( o ( > D0 0C 70 16 28 02 00 00 F0 B5 6F 16 28 02 00 00
{86} normal block at 0x00000228166FB770, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x00000228166F61C0, 16 bytes long.
Data: <0 o ( > 30 A6 6F 16 28 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000228166FA630, 40 bytes long.
Data: < ao ( p o ( > C0 61 6F 16 28 02 00 00 70 B7 6F 16 28 02 00 00
{63} normal block at 0x00000228166F5630, 16 bytes long.
Data: < g > 80 EA 9C 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000228166F5B80, 16 bytes long.
Data: <@ g > 40 E9 9C 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000228166F54A0, 16 bytes long.
Data: < W g > F8 57 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000228166F55E0, 16 bytes long.
Data: < W g > D8 57 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000228166F5950, 16 bytes long.
Data: <P g > 50 04 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000228166F5590, 16 bytes long.
Data: <0 g > 30 04 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000228166F5680, 16 bytes long.
Data: < g > E0 02 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000228166F5CC0, 16 bytes long.
Data: < g > 10 04 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000228166F62B0, 16 bytes long.
Data: <p g > 70 04 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000228166F5450, 16 bytes long.
Data: < g > 18 C0 97 67 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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