Task 38640234
| Name | tnks2_A07_A03_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND7041_0 |
| Workunit | 31587638 |
| Created | 1 May 2026, 10:20:43 UTC |
| Sent | 1 May 2026, 10:20:50 UTC |
| Report deadline | 6 May 2026, 10:20:50 UTC |
| Received | 1 May 2026, 16:56:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641051 |
| Run time | 2 hours 14 min 18 sec |
| CPU time | 2 hours 14 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 569.59 MB |
| Peak swap size | 12.77 GB |
| Peak disk usage | 4.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:55:40 (11368): wrapper (7.9.26016): starting
08:55:40 (11368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A03_0.pdb
QB_A07_A03_0.xml
QB_A07_A03.inpcrd
QB_A07_A03_input.yaml
QB_A07_A03.pdb
QB_A07_A03.prmtop
QB_A07_A03_sys.xml
run.bat
run.sh
08:55:42 (11368): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:55:42 (11368): 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\32\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\32\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) : {3835107} normal block at 0x000001A90D71CE80, 8 bytes long.
Data: < ] > 00 00 5D 0D A9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001A90F9B10A0, 1080 bytes long.
Data: <D ( > 44 80 00 00 CD CD CD CD 28 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A90D7100A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:56:55 (21768): wrapper (7.9.26016): starting
10:56:55 (21768): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x00000239FEA85A20, 8 bytes long.
Data: < 9 > 00 00 8A FE 39 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000239FEA85EB0, 1080 bytes long.
Data: < > 8C 1A 00 00 CD CD CD CD D0 01 00 00 00 00 00 00
Object dump complete.
11:34:17 (14028): wrapper (7.9.26016): starting
11:34:17 (14028): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x00000171333F5160, 8 bytes long.
Data: < /3q > 00 00 2F 33 71 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000171333F5EB0, 1080 bytes long.
Data: <Lh > 4C 68 00 00 CD CD CD CD D0 01 00 00 00 00 00 00
Object dump complete.
11:39:23 (6896): wrapper (7.9.26016): starting
11:39:23 (6896): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001FCFBA759D0, 8 bytes long.
Data: < > 00 00 81 FB FC 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001FCFBA75EB0, 1080 bytes long.
Data: < a > 08 61 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
11:44:25 (31584): wrapper (7.9.26016): starting
11:44:25 (31584): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001DC3A9D56B0, 8 bytes long.
Data: < : > 00 00 91 3A DC 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001DC3A9D5EB0, 1080 bytes long.
Data: <P` > 50 60 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
11:54:15 (27700): wrapper (7.9.26016): starting
11:54:15 (27700): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000025048455110, 8 bytes long.
Data: < 3HP > 00 00 33 48 50 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000025048455EB0, 1080 bytes long.
Data: < , > 94 2C 00 00 CD CD CD CD E0 01 00 00 00 00 00 00
Object dump complete.
11:57:41 (26868): wrapper (7.9.26016): starting
11:57:41 (26868): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000018C5BE74D50, 8 bytes long.
Data: < [ > 00 00 C0 5B 8C 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000018C5BE75EB0, 1080 bytes long.
Data: <@; > 40 3B 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
12:20:04 (34664): wrapper (7.9.26016): starting
12:20:04 (34664): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:54:44 (34664): C:/Windows/system32/cmd.exe exited; CPU time 2109.093750
12:54:44 (34664): 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: 40151279 bytes.
Dumping objects ->
{1541} normal block at 0x0000013017BB4550, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x0000013017BB4320, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x0000013017BB41D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x0000013017BB3F30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x0000013017BB4400, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x0000013017BA0AD0, 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) : {1453} normal block at 0x0000013017BB59D0, 8 bytes long.
Data: < 0 > 00 00 AF 17 30 01 00 00
{305} normal block at 0x0000013017BB5610, 8 bytes long.
Data: < ^ 0 > B0 5E BB 17 30 01 00 00
{296} normal block at 0x0000013017BA76F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000013017BB4AD0, 16 bytes long.
Data: < ] 0 > B8 5D BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000013017BB5700, 16 bytes long.
Data: < ] 0 > 90 5D BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013017BB0330, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000013017BB4EE0, 16 bytes long.
Data: <h] 0 > 68 5D BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000013017BB5250, 16 bytes long.
Data: <@] 0 > 40 5D BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000013017BB5390, 16 bytes long.
Data: < ] 0 > 18 5D BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013017BB5980, 16 bytes long.
Data: < \ 0 > F0 5C BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000013017BB4390, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000013017BB54D0, 16 bytes long.
Data: <( 0 > 28 EB B9 17 30 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013017BB0810, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000013017BB4E90, 16 bytes long.
Data: < 0 > 00 EB B9 17 30 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013017BB4FD0, 16 bytes long.
Data: < 0 > D8 EA B9 17 30 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000013017BB4E40, 16 bytes long.
Data: < 0 > B0 EA B9 17 30 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013017BB4DA0, 16 bytes long.
Data: < 0 > 88 EA B9 17 30 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000013017BB5A20, 16 bytes long.
Data: <` 0 > 60 EA B9 17 30 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013017BB4D00, 16 bytes long.
Data: <8 0 > 38 EA B9 17 30 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013017BB0CF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000013017BB5340, 16 bytes long.
Data: < 0 > 10 EA B9 17 30 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013017B9EA10, 320 bytes long.
Data: <@S 0 0 > 40 53 BB 17 30 01 00 00 F0 0C BB 17 30 01 00 00
{275} normal block at 0x0000013017BB58E0, 16 bytes long.
Data: < \ 0 > D0 5C BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013017BB53E0, 16 bytes long.
Data: < \ 0 > A8 5C BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000013017BB0870, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000013017BB5890, 16 bytes long.
Data: < \ 0 > 80 5C BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000013017BB0570, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000013017BB57F0, 16 bytes long.
Data: < [ 0 > C8 5B BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000013017BB4F80, 16 bytes long.
Data: < [ 0 > A0 5B BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000013017BB5840, 16 bytes long.
Data: <x[ 0 > 78 5B BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000013017BB4F30, 16 bytes long.
Data: <P[ 0 > 50 5B BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013017BB5930, 16 bytes long.
Data: <([ 0 > 28 5B BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013017BB57A0, 16 bytes long.
Data: < [ 0 > 00 5B BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000013017BB52A0, 16 bytes long.
Data: <`A 0 > 60 41 BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013017BB4160, 40 bytes long.
Data: < R 0 0 > A0 52 BB 17 30 01 00 00 D0 0A BA 17 30 01 00 00
{261} normal block at 0x0000013017BB4DF0, 16 bytes long.
Data: < Z 0 > E0 5A BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000013017BB55C0, 16 bytes long.
Data: < Z 0 > B8 5A BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000013017BB0AB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000013017BB4B20, 16 bytes long.
Data: < Z 0 > 90 5A BB 17 30 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000013017BB5A90, 992 bytes long.
Data: < K 0 0 > 20 4B BB 17 30 01 00 00 B0 0A BB 17 30 01 00 00
{93} normal block at 0x0000013017BB0C30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000013017BAD1A0, 16 bytes long.
Data: < 0 > E0 C0 B9 17 30 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000013017B9C0E0, 40 bytes long.
Data: < 0 0 0 > A0 D1 BA 17 30 01 00 00 30 0C BB 17 30 01 00 00
{70} normal block at 0x0000013017BAD010, 16 bytes long.
Data: < ) > 80 EA 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000013017BACAC0, 16 bytes long.
Data: <@ ) > 40 E9 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000013017BAC8E0, 16 bytes long.
Data: < W& > F8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000013017BAD2E0, 16 bytes long.
Data: < W& > D8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000013017BAD150, 16 bytes long.
Data: <P & > 50 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000013017BACA70, 16 bytes long.
Data: <0 & > 30 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000013017BAC700, 16 bytes long.
Data: < & > E0 02 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000013017BACCA0, 16 bytes long.
Data: < & > 10 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000013017BACCF0, 16 bytes long.
Data: <p & > 70 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000013017BAD330, 16 bytes long.
Data: < $ > 18 C0 24 EE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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