Task 38643655
| Name | cdk8_A16_A10_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND6522_0 |
| Workunit | 31589833 |
| Created | 7 May 2026, 17:02:49 UTC |
| Sent | 7 May 2026, 17:02:54 UTC |
| Report deadline | 12 May 2026, 17:02:54 UTC |
| Received | 13 May 2026, 14:21:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641223 |
| Run time | 6 hours 42 min 43 sec |
| CPU time | 6 hours 41 min 25 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 40,556.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 942.12 MB |
| Peak swap size | 7.32 GB |
| Peak disk usage | 4.71 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
10:17:06 (61628): wrapper (7.9.26016): starting
10:17:06 (61628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
10:17:07 (61628): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:17:07 (61628): 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\3\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\3\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) : {3836142} normal block at 0x000001AB86D7BB40, 8 bytes long.
Data: < , > 00 00 2C 87 AB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x000001AB88B66B80, 1080 bytes long.
Data: <( > 28 EB 00 00 CD CD CD CD F8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001AB86D77E70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:02:41 (18936): wrapper (7.9.26016): starting
06:02:41 (18936): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850825} normal block at 0x000002BCD9CCC990, 8 bytes long.
Data: < > 00 00 C3 D9 BC 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848653} normal block at 0x000002BCDB881A40, 1080 bytes long.
Data: < > B8 F5 00 00 CD CD CD CD 08 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002BCD9CC6810, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:49:05 (25372): wrapper (7.9.26016): starting
07:49:05 (25372): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850825} normal block at 0x000001BB9BA2CDB0, 8 bytes long.
Data: < > 00 00 EC 9B BB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848653} normal block at 0x000001BB9BB0E980, 1080 bytes long.
Data: <8 > 38 96 00 00 CD CD CD CD AC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001BB9BA27D20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:02:45 (57304): wrapper (7.9.26016): starting
06:02:45 (57304): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
06:02:52 (13308): wrapper (7.9.26016): starting
06:02:52 (13308): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
07:21:02 (13308): C:/Windows/system32/cmd.exe exited; CPU time 4692.500000
07:21:02 (13308): 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: 126062778 bytes.
Dumping objects ->
{3850913} normal block at 0x000001F19C8CBD20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850902} normal block at 0x000001F19C8CC0A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850891} normal block at 0x000001F19C8CBE70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850880} normal block at 0x000001F19AD0EBF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850869} normal block at 0x000001F19AD0EB80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850838} normal block at 0x000001F19C86CE90, 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) : {3850825} normal block at 0x000001F19AD0D6D0, 8 bytes long.
Data: < ݖ > 00 00 19 9B F1 01 00 00
{3848654} normal block at 0x000001F19AD0D090, 8 bytes long.
Data: <ÐD|œñ > D0 44 7C 9C F1 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001F19AD06E50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001F19AD07920, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001F19AD14750, 16 bytes long.
Data: < WÑšñ > 18 57 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F19AD15380, 16 bytes long.
Data: <ðVÑšñ > F0 56 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F19AD10880, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001F19AD15330, 16 bytes long.
Data: <ÈVÑšñ > C8 56 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F19AD14520, 16 bytes long.
Data: < VÑšñ > A0 56 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F19AD148E0, 16 bytes long.
Data: <xVÑšñ > 78 56 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F19AD15290, 16 bytes long.
Data: <PVÑšñ > 50 56 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F19AD0F050, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001F19AD146B0, 16 bytes long.
Data: <èóКñ > E8 F3 D0 9A F1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F19AD10A60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001F19AD14F70, 16 bytes long.
Data: <ÀóКñ > C0 F3 D0 9A F1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F19AD15060, 16 bytes long.
Data: < óКñ > 98 F3 D0 9A F1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F19AD14E30, 16 bytes long.
Data: <póКñ > 70 F3 D0 9A F1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F19AD14D90, 16 bytes long.
Data: <HóКñ > 48 F3 D0 9A F1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F19AD147A0, 16 bytes long.
Data: < óКñ > 20 F3 D0 9A F1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F19AD151F0, 16 bytes long.
Data: <øòКñ > F8 F2 D0 9A F1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F19AD10280, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001F19AD14840, 16 bytes long.
Data: <ÐòКñ > D0 F2 D0 9A F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F19AD0F2D0, 320 bytes long.
Data: <@HÑšñ Ñšñ > 40 48 D1 9A F1 01 00 00 80 02 D1 9A F1 01 00 00
{281} normal block at 0x000001F19AD14F20, 16 bytes long.
Data: <0VÑšñ > 30 56 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F19AD14ED0, 16 bytes long.
Data: < VÑšñ > 08 56 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F19AD10940, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001F19AD151A0, 16 bytes long.
Data: <àUÑšñ > E0 55 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F19AD0FC80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001F19AD14DE0, 16 bytes long.
Data: <(UÑšñ > 28 55 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F19AD14CF0, 16 bytes long.
Data: < UÑšñ > 00 55 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F19AD14430, 16 bytes long.
Data: <ØTÑšñ > D8 54 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F19AD14A20, 16 bytes long.
Data: <°TÑšñ > B0 54 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F19AD15240, 16 bytes long.
Data: < TÑšñ > 88 54 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F19AD14D40, 16 bytes long.
Data: <`TÑšñ > 60 54 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F19AD14610, 16 bytes long.
Data: <`ìКñ > 60 EC D0 9A F1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F19AD0EC60, 40 bytes long.
Data: < FÑšñ Άœñ > 10 46 D1 9A F1 01 00 00 90 CE 86 9C F1 01 00 00
{267} normal block at 0x000001F19AD145C0, 16 bytes long.
Data: <@TÑšñ > 40 54 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F19AD152E0, 16 bytes long.
Data: < TÑšñ > 18 54 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F19AD10220, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001F19AD14890, 16 bytes long.
Data: <ðSÑšñ > F0 53 D1 9A F1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F19AD153F0, 992 bytes long.
Data: < HÑšñ Ñšñ > 90 48 D1 9A F1 01 00 00 20 02 D1 9A F1 01 00 00
{99} normal block at 0x000001F19AD10AC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001F19AD0CEB0, 16 bytes long.
Data: <àïКñ > E0 EF D0 9A F1 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001F19AD0EFE0, 40 bytes long.
Data: <°ÎКñ À Ñšñ > B0 CE D0 9A F1 01 00 00 C0 0A D1 9A F1 01 00 00
{76} normal block at 0x000001F19AD0CDC0, 16 bytes long.
Data: < êä ÷ > 80 EA E4 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001F19AD0DA40, 16 bytes long.
Data: <@éä ÷ > 40 E9 E4 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F19AD0D180, 16 bytes long.
Data: <øWá ÷ > F8 57 E1 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F19AD0D040, 16 bytes long.
Data: <ØWá ÷ > D8 57 E1 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F19AD0D630, 16 bytes long.
Data: <P á ÷ > 50 04 E1 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F19AD0D270, 16 bytes long.
Data: <0 á ÷ > 30 04 E1 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F19AD0D130, 16 bytes long.
Data: <à á ÷ > E0 02 E1 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F19AD0D9A0, 16 bytes long.
Data: < á ÷ > 10 04 E1 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F19AD0D0E0, 16 bytes long.
Data: <p á ÷ > 70 04 E1 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F19AD0D1D0, 16 bytes long.
Data: < Àß ÷ > 18 C0 DF 03 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra