Task 38613128
| Name | CDK2_A07_A13_r0_4-QUICO_ATM_OpenFF_CDK2-5-6-RND0525_1 |
| Workunit | 31565428 |
| Created | 16 Apr 2026, 16:15:26 UTC |
| Sent | 16 Apr 2026, 16:15:28 UTC |
| Report deadline | 21 Apr 2026, 16:15:28 UTC |
| Received | 17 Apr 2026, 10:52:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624241 |
| Run time | 5 hours 15 min 17 sec |
| CPU time | 5 hours 9 min 47 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,321.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 776.43 MB |
| Peak swap size | 8.56 GB |
| Peak disk usage | 3.15 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:34:22 (20448): wrapper (7.9.26016): starting
19:34:22 (20448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A13_0.pdb
QB_A07_A13_0.xml
QB_A07_A13.inpcrd
QB_A07_A13_input.yaml
QB_A07_A13.pdb
QB_A07_A13.prmtop
QB_A07_A13_sys.xml
run.bat
run.sh
19:34:23 (20448): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:34:23 (20448): 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\0\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\0\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) : {3835136} normal block at 0x000001C904C50370, 8 bytes long.
Data: < ` > 00 00 60 06 C9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001C904C3D980, 1080 bytes long.
Data: < , t > A4 2C 00 00 CD CD CD CD 74 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C904C407D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:29:33 (16028): wrapper (7.9.26016): starting
07:29:33 (16028): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:44:04 (16028): C:/Windows/system32/cmd.exe exited; CPU time 18587.390625
12:44:04 (16028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 198051594 bytes.
Dumping objects ->
{1572} normal block at 0x000002436F636170, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1561} normal block at 0x000002436F6362C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1550} normal block at 0x000002436F636090, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1539} normal block at 0x000002436F636790, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x000002436F636720, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1497} normal block at 0x000002436F61FCA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1486} normal block at 0x000002436F62F7D0, 141 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) : {1483} normal block at 0x000002436F635210, 8 bytes long.
Data: < ^oC > 00 00 5E 6F 43 02 00 00
{886} normal block at 0x000002436F61DE40, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x000002436F6349A0, 8 bytes long.
Data: <PhcoC > 50 68 63 6F 43 02 00 00
{295} normal block at 0x000002436F622230, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002436F635440, 16 bytes long.
Data: <H_coC > 48 5F 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002436F6351C0, 16 bytes long.
Data: < _coC > 20 5F 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002436F630A60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002436F635350, 16 bytes long.
Data: < ^coC > F8 5E 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002436F634F90, 16 bytes long.
Data: < ^coC > D0 5E 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002436F634F40, 16 bytes long.
Data: < ^coC > A8 5E 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002436F634E50, 16 bytes long.
Data: < ^coC > 80 5E 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002436F6366B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002436F635260, 16 bytes long.
Data: < aoC > E8 B6 61 6F 43 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002436F631120, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002436F635170, 16 bytes long.
Data: < aoC > C0 B6 61 6F 43 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002436F635120, 16 bytes long.
Data: < aoC > 98 B6 61 6F 43 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002436F634AE0, 16 bytes long.
Data: <p aoC > 70 B6 61 6F 43 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002436F634BD0, 16 bytes long.
Data: <H aoC > 48 B6 61 6F 43 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002436F634CC0, 16 bytes long.
Data: < aoC > 20 B6 61 6F 43 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002436F635300, 16 bytes long.
Data: < aoC > F8 B5 61 6F 43 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002436F6310C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002436F6352B0, 16 bytes long.
Data: < aoC > D0 B5 61 6F 43 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002436F61B5D0, 320 bytes long.
Data: < RcoC coC > B0 52 63 6F 43 02 00 00 C0 10 63 6F 43 02 00 00
{274} normal block at 0x000002436F634900, 16 bytes long.
Data: <`^coC > 60 5E 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002436F634950, 16 bytes long.
Data: <8^coC > 38 5E 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002436F631480, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002436F634C70, 16 bytes long.
Data: < ^coC > 10 5E 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002436F6317E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002436F6353F0, 16 bytes long.
Data: <X]coC > 58 5D 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002436F634B30, 16 bytes long.
Data: <0]coC > 30 5D 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002436F635080, 16 bytes long.
Data: < ]coC > 08 5D 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002436F634EF0, 16 bytes long.
Data: < \coC > E0 5C 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002436F6355D0, 16 bytes long.
Data: < \coC > B8 5C 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002436F635030, 16 bytes long.
Data: < \coC > 90 5C 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002436F6348B0, 16 bytes long.
Data: < dcoC > 80 64 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002436F636480, 40 bytes long.
Data: < HcoC aoC > B0 48 63 6F 43 02 00 00 A0 FC 61 6F 43 02 00 00
{260} normal block at 0x000002436F6349F0, 16 bytes long.
Data: <p\coC > 70 5C 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002436F634D60, 16 bytes long.
Data: <H\coC > 48 5C 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002436F630D60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002436F634FE0, 16 bytes long.
Data: < \coC > 20 5C 63 6F 43 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002436F635C20, 992 bytes long.
Data: < OcoC ` coC > E0 4F 63 6F 43 02 00 00 60 0D 63 6F 43 02 00 00
{92} normal block at 0x000002436F631180, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002436F62FCA0, 16 bytes long.
Data: < UboC > B0 55 62 6F 43 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002436F6255B0, 40 bytes long.
Data: < boC coC > A0 FC 62 6F 43 02 00 00 80 11 63 6F 43 02 00 00
{69} normal block at 0x000002436F630290, 16 bytes long.
Data: < T1 > 80 EA 54 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002436F630100, 16 bytes long.
Data: <@ T1 > 40 E9 54 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002436F62FB10, 16 bytes long.
Data: < WQ1 > F8 57 51 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002436F62FD90, 16 bytes long.
Data: < WQ1 > D8 57 51 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002436F62FF70, 16 bytes long.
Data: <P Q1 > 50 04 51 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002436F630330, 16 bytes long.
Data: <0 Q1 > 30 04 51 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002436F62FBB0, 16 bytes long.
Data: < Q1 > E0 02 51 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002436F62FC50, 16 bytes long.
Data: < Q1 > 10 04 51 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002436F6302E0, 16 bytes long.
Data: <p Q1 > 70 04 51 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002436F630060, 16 bytes long.
Data: < O1 > 18 C0 4F 31 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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