Task 38631082
| Name | cdk8_A22_A11_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND6040_0 |
| Workunit | 31580236 |
| Created | 25 Apr 2026, 19:15:37 UTC |
| Sent | 25 Apr 2026, 19:15:42 UTC |
| Report deadline | 30 Apr 2026, 19:15:42 UTC |
| Received | 26 Apr 2026, 6:30:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650843 |
| Run time | 7 hours 48 min 38 sec |
| CPU time | 7 hours 47 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,187.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 931.72 MB |
| Peak swap size | 8.75 GB |
| Peak disk usage | 3.30 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:16:49 (18120): wrapper (7.9.26016): starting
15:16:49 (18120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A11_0.pdb
QB_A22_A11_0.xml
QB_A22_A11.inpcrd
QB_A22_A11_input.yaml
QB_A22_A11.pdb
QB_A22_A11.prmtop
QB_A22_A11_sys.xml
run.bat
run.sh
15:16:51 (18120): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:16:51 (18120): 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\19\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\19\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) : {3835138} normal block at 0x000001FF04EDD4F0, 8 bytes long.
Data: < ? > 00 00 3F 05 FF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001FF04ECD5A0, 1080 bytes long.
Data: <|+ > 7C 2B 00 00 CD CD CD CD F4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FF04ED14A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:11:43 (8688): wrapper (7.9.26016): starting
19:11:43 (8688): 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\19\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1482} normal block at 0x00000233E2275190, 8 bytes long.
Data: < f 3 > 00 00 66 E2 33 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000233E2275850, 1080 bytes long.
Data: <xZ > 78 5A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:32:51 (14648): wrapper (7.9.26016): starting
22:32:51 (14648): 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\19\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:29:40 (14648): C:/Windows/system32/cmd.exe exited; CPU time 14162.171875
02:29:40 (14648): 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: 251172405 bytes.
Dumping objects ->
{1571} normal block at 0x00000229FCE23A90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x00000229FCE23B00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1549} normal block at 0x00000229FCE23E80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1538} normal block at 0x00000229FCE23940, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x00000229FCE23A20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1496} normal block at 0x00000229FCE10620, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1485} normal block at 0x00000229FCE0B3C0, 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) : {1482} normal block at 0x00000229FCE25370, 8 bytes long.
Data: < " ) > 00 00 22 FD 29 02 00 00
{889} normal block at 0x00000229FCE20660, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x00000229FCE24560, 8 bytes long.
Data: <PX ) > 50 58 E2 FC 29 02 00 00
{298} normal block at 0x00000229FCE117B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000229FCE25280, 16 bytes long.
Data: <XW ) > 58 57 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000229FCE25050, 16 bytes long.
Data: <0W ) > 30 57 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000229FCE20CB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000229FCE24790, 16 bytes long.
Data: < W ) > 08 57 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000229FCE24C90, 16 bytes long.
Data: < V ) > E0 56 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000229FCE249C0, 16 bytes long.
Data: < V ) > B8 56 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000229FCE25000, 16 bytes long.
Data: < V ) > 90 56 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000229FCE23860, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000229FCE24BA0, 16 bytes long.
Data: <X ) > 58 B3 E0 FC 29 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000229FCE21430, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000229FCE24600, 16 bytes long.
Data: <0 ) > 30 B3 E0 FC 29 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000229FCE24880, 16 bytes long.
Data: < ) > 08 B3 E0 FC 29 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000229FCE251E0, 16 bytes long.
Data: < ) > E0 B2 E0 FC 29 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000229FCE25320, 16 bytes long.
Data: < ) > B8 B2 E0 FC 29 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000229FCE24EC0, 16 bytes long.
Data: < ) > 90 B2 E0 FC 29 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000229FCE24B50, 16 bytes long.
Data: <h ) > 68 B2 E0 FC 29 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000229FCE20C50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000229FCE24AB0, 16 bytes long.
Data: <@ ) > 40 B2 E0 FC 29 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000229FCE0B240, 320 bytes long.
Data: < J ) P ) > B0 4A E2 FC 29 02 00 00 50 0C E2 FC 29 02 00 00
{277} normal block at 0x00000229FCE24FB0, 16 bytes long.
Data: <pV ) > 70 56 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000229FCE244C0, 16 bytes long.
Data: <HV ) > 48 56 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000229FCE21070, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000229FCE24F60, 16 bytes long.
Data: < V ) > 20 56 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000229FCE20BF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000229FCE24A60, 16 bytes long.
Data: <hU ) > 68 55 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000229FCE24970, 16 bytes long.
Data: <@U ) > 40 55 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000229FCE25190, 16 bytes long.
Data: < U ) > 18 55 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000229FCE24830, 16 bytes long.
Data: < T ) > F0 54 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000229FCE246A0, 16 bytes long.
Data: < T ) > C8 54 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000229FCE24470, 16 bytes long.
Data: < T ) > A0 54 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000229FCE24920, 16 bytes long.
Data: < < ) > C0 3C E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000229FCE23CC0, 40 bytes long.
Data: < I ) ) > 20 49 E2 FC 29 02 00 00 20 06 E1 FC 29 02 00 00
{263} normal block at 0x00000229FCE253C0, 16 bytes long.
Data: < T ) > 80 54 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000229FCE250A0, 16 bytes long.
Data: <XT ) > 58 54 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000229FCE209B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000229FCE24740, 16 bytes long.
Data: <0T ) > 30 54 E2 FC 29 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000229FCE25430, 992 bytes long.
Data: <@G ) ) > 40 47 E2 FC 29 02 00 00 B0 09 E2 FC 29 02 00 00
{95} normal block at 0x00000229FCE20AD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000229FCE1D720, 16 bytes long.
Data: <P ) > 50 F1 E0 FC 29 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000229FCE0F150, 40 bytes long.
Data: < ) ) > 20 D7 E1 FC 29 02 00 00 D0 0A E2 FC 29 02 00 00
{72} normal block at 0x00000229FCE1DE50, 16 bytes long.
Data: < | > 80 EA A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000229FCE1D680, 16 bytes long.
Data: <@ | > 40 E9 A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000229FCE1DCC0, 16 bytes long.
Data: < W | > F8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000229FCE1D7C0, 16 bytes long.
Data: < W | > D8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000229FCE1D6D0, 16 bytes long.
Data: <P | > 50 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000229FCE1DE00, 16 bytes long.
Data: <0 | > 30 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000229FCE1D900, 16 bytes long.
Data: < | > E0 02 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000229FCE1D9F0, 16 bytes long.
Data: < | > 10 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000229FCE1D2C0, 16 bytes long.
Data: <p | > 70 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000229FCE1D3B0, 16 bytes long.
Data: < | > 18 C0 9F 7C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra