Task 38638681
| Name | p38_3_A23_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND7959_1 |
| Workunit | 31586267 |
| Created | 30 Apr 2026, 9:26:08 UTC |
| Sent | 30 Apr 2026, 9:26:14 UTC |
| Report deadline | 5 May 2026, 9:26:14 UTC |
| Received | 6 May 2026, 15:21:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648967 |
| Run time | 5 hours 34 min 21 sec |
| CPU time | 5 hours 34 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,856.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 685.02 MB |
| Peak swap size | 9.88 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:10:15 (32960): wrapper (7.9.26016): starting
09:10:15 (32960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
09:10:16 (32960): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:10:16 (32960): 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\24\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\24\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) : {3835517} normal block at 0x0000028D2B716F60, 8 bytes long.
Data: < j+ > 00 00 6A 2B 8D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000028D2D3C8950, 1080 bytes long.
Data: <D > 44 86 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000028D2B720B20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:01:24 (38956): wrapper (7.9.26016): starting
10:01:24 (38956): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1860} normal block at 0x000002524DE02510, 8 bytes long.
Data: < OR > 00 00 92 4F 52 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002524DE04120, 1080 bytes long.
Data: < X > B0 9B 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
02:05:09 (25776): wrapper (7.9.26016): starting
02:05:09 (25776): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1860} normal block at 0x0000016672A72EC0, 8 bytes long.
Data: < rf > 00 00 A2 72 66 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000016672A74F80, 1080 bytes long.
Data: <4 X > 34 90 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
02:15:45 (38864): wrapper (7.9.26016): starting
02:15:45 (38864): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1860} normal block at 0x00000271261021F0, 8 bytes long.
Data: < &q > 00 00 0B 26 71 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000027126104120, 1080 bytes long.
Data: < > D0 0E 00 00 CD CD CD CD 9C 00 00 00 00 00 00 00
Object dump complete.
06:56:29 (3684): wrapper (7.9.26016): starting
06:56:29 (3684): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1860} normal block at 0x0000018DBFC81B60, 8 bytes long.
Data: < > 00 00 BE BF 8D 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000018DBFC84120, 1080 bytes long.
Data: < J D > BC 4A 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
07:10:09 (41360): wrapper (7.9.26016): starting
07:10:09 (41360): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1860} normal block at 0x00000251CC582C50, 8 bytes long.
Data: < T Q > 00 00 54 CC 51 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000251CC584720, 1080 bytes long.
Data: < H > B4 8F 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
08:10:13 (25656): wrapper (7.9.26016): starting
08:10:13 (25656): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1860} normal block at 0x0000020A7E642160, 8 bytes long.
Data: < > 00 00 0D 00 0A 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000020A7E644130, 1080 bytes long.
Data: < g D > 20 67 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
09:00:50 (27464): wrapper (7.9.26016): starting
09:00:50 (27464): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1860} normal block at 0x0000020BD6B52D90, 8 bytes long.
Data: < > 00 00 AE D6 0B 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000020BD6B54F90, 1080 bytes long.
Data: <| L > 7C 9C 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
17:51:26 (4692): wrapper (7.9.26016): starting
17:51:26 (4692): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1860} normal block at 0x000001BFE3AF1B60, 8 bytes long.
Data: < > 00 00 AB E3 BF 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001BFE3AF4120, 1080 bytes long.
Data: <l L > 6C 8F 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
03:49:49 (18388): wrapper (7.9.26016): starting
03:49:49 (18388): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:20:51 (18388): C:/Windows/system32/cmd.exe exited; CPU time 20061.171875
09:20:51 (18388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 339056031 bytes.
Dumping objects ->
{1949} normal block at 0x000001A698E52920, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1938} normal block at 0x000001A698E527D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1927} normal block at 0x000001A698E52680, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1916} normal block at 0x000001A698E525A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1905} normal block at 0x000001A698E524C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1874} normal block at 0x000001A698E3FBD0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1863} normal block at 0x000001A698E41390, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1860} normal block at 0x000001A698E56770, 8 bytes long.
Data: < { > 00 00 7B 9A A6 01 00 00
{1063} normal block at 0x000001A698E40630, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x000001A698E575D0, 8 bytes long.
Data: < ~ > B0 7E E5 98 A6 01 00 00
{299} normal block at 0x000001A698E4CD50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001A698E566D0, 16 bytes long.
Data: < } > B8 7D E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A698E56D10, 16 bytes long.
Data: < } > 90 7D E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A698E510E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001A698E569A0, 16 bytes long.
Data: <h} > 68 7D E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A698E56B80, 16 bytes long.
Data: <@} > 40 7D E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A698E57490, 16 bytes long.
Data: < } > 18 7D E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A698E56860, 16 bytes long.
Data: < | > F0 7C E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A698E52840, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001A698E57440, 16 bytes long.
Data: <h > 68 FB E3 98 A6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A698E51080, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001A698E57530, 16 bytes long.
Data: <@ > 40 FB E3 98 A6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A698E573F0, 16 bytes long.
Data: < > 18 FB E3 98 A6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A698E573A0, 16 bytes long.
Data: < > F0 FA E3 98 A6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A698E56BD0, 16 bytes long.
Data: < > C8 FA E3 98 A6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A698E572B0, 16 bytes long.
Data: < > A0 FA E3 98 A6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A698E57210, 16 bytes long.
Data: <x > 78 FA E3 98 A6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A698E50EA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001A698E56F90, 16 bytes long.
Data: <P > 50 FA E3 98 A6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A698E3FA50, 320 bytes long.
Data: < o > 90 6F E5 98 A6 01 00 00 A0 0E E5 98 A6 01 00 00
{278} normal block at 0x000001A698E56810, 16 bytes long.
Data: < | > D0 7C E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A698E57080, 16 bytes long.
Data: < | > A8 7C E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A698E50E40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001A698E56E50, 16 bytes long.
Data: < | > 80 7C E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A698E508A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001A698E57350, 16 bytes long.
Data: < { > C8 7B E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A698E56D60, 16 bytes long.
Data: < { > A0 7B E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A698E56720, 16 bytes long.
Data: <x{ > 78 7B E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A698E56950, 16 bytes long.
Data: <P{ > 50 7B E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A698E56DB0, 16 bytes long.
Data: <({ > 28 7B E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A698E57120, 16 bytes long.
Data: < { > 00 7B E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A698E57580, 16 bytes long.
Data: < * > 00 2A E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A698E52A00, 40 bytes long.
Data: < u > 80 75 E5 98 A6 01 00 00 D0 FB E3 98 A6 01 00 00
{264} normal block at 0x000001A698E56FE0, 16 bytes long.
Data: < z > E0 7A E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A698E56900, 16 bytes long.
Data: < z > B8 7A E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A698E50CC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001A698E567C0, 16 bytes long.
Data: < z > 90 7A E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A698E57A90, 992 bytes long.
Data: < g > C0 67 E5 98 A6 01 00 00 C0 0C E5 98 A6 01 00 00
{96} normal block at 0x000001A698E50D20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001A698E4B7F0, 16 bytes long.
Data: <P$ > 50 24 E5 98 A6 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001A698E52450, 40 bytes long.
Data: < > F0 B7 E4 98 A6 01 00 00 20 0D E5 98 A6 01 00 00
{73} normal block at 0x000001A698E4BB60, 16 bytes long.
Data: < [6 > 80 EA 5B 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A698E4BC00, 16 bytes long.
Data: <@ [6 > 40 E9 5B 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A698E4C650, 16 bytes long.
Data: < WX6 > F8 57 58 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A698E4C1F0, 16 bytes long.
Data: < WX6 > D8 57 58 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A698E4C5B0, 16 bytes long.
Data: <P X6 > 50 04 58 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A698E4BB10, 16 bytes long.
Data: <0 X6 > 30 04 58 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A698E4C560, 16 bytes long.
Data: < X6 > E0 02 58 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A698E4BAC0, 16 bytes long.
Data: < X6 > 10 04 58 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A698E4C3D0, 16 bytes long.
Data: <p X6 > 70 04 58 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A698E4B980, 16 bytes long.
Data: < V6 > 18 C0 56 36 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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