Task 38608136
| Name | p38_A23_A28_r0_1-QUICO_ATM_OpenFF_p38-0-6-RND3919_0 |
| Workunit | 31561554 |
| Created | 14 Apr 2026, 15:09:29 UTC |
| Sent | 14 Apr 2026, 15:10:29 UTC |
| Report deadline | 19 Apr 2026, 15:10:29 UTC |
| Received | 14 Apr 2026, 23:00:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 1 (0x00000001) Unknown error code |
| Computer ID | 648995 |
| Run time | 40 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 48,744.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 642.30 MB |
| Peak swap size | 9.90 GB |
| Peak disk usage | 4.21 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Incorrect function.
(0x1) - exit code 1 (0x1)</message>
<stderr_txt>
11:40:52 (50820): wrapper (7.9.26016): starting
11:40:52 (50820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
11:40:53 (50820): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:40:53 (50820): 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\16\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\16\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) : {3835571} normal block at 0x000001CF05DBDED0, 8 bytes long.
Data: < 1 > 00 00 31 06 CF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001CF079FEA90, 1080 bytes long.
Data: <T > 54 DC 00 00 CD CD CD CD D0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001CF05DB1960, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:13:30 (62988): wrapper (7.9.26016): starting
12:13:30 (62988): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x000002246FFBDE70, 8 bytes long.
Data: < o$ > 00 00 F5 6F 24 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000002246FFADD40, 1080 bytes long.
Data: < > 08 8C 00 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002246FFB1630, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:28:26 (78372): wrapper (7.9.26016): starting
14:28:26 (78372): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x000002252AE8E1F0, 8 bytes long.
Data: < *+% > 00 00 2A 2B 25 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000002252CC2A870, 1080 bytes long.
Data: < L > E4 14 01 00 CD CD CD CD 4C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002252AE815D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:10:24 (84944): wrapper (7.9.26016): starting
15:10:24 (84944): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x0000026A1BEEF380, 8 bytes long.
Data: < I j > 00 00 49 1C 6A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000026A1DC49660, 1080 bytes long.
Data: <$9 > 24 39 01 00 CD CD CD CD 9C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000026A1BEE2A00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:45:54 (92676): wrapper (7.9.26016): starting
16:45:54 (92676): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x000002302A29E2E0, 8 bytes long.
Data: < j*0 > 00 00 6A 2A 30 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000002302C054950, 1080 bytes long.
Data: <0v T > 30 76 01 00 CD CD CD CD 54 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002302A2915A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:24:47 (108452): wrapper (7.9.26016): starting
18:24:47 (108452): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x000001498F9ADA20, 8 bytes long.
Data: < I > 00 00 E7 8F 49 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x00000149917B89A0, 1080 bytes long.
Data: < > 08 AF 01 00 CD CD CD CD BC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001498F9B8530, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:46:27 (87180): wrapper (7.9.26016): starting
18:46:27 (87180): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
</stderr_txt>
]]>
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