Task 38622493
| Name | CDK2_A08_A10_r0_5-QUICO_ATM_OpenFF_CDK2-3-6-RND1969_0 |
| Workunit | 31573240 |
| Created | 20 Apr 2026, 18:53:36 UTC |
| Sent | 20 Apr 2026, 18:53:39 UTC |
| Report deadline | 25 Apr 2026, 18:53:39 UTC |
| Received | 22 Apr 2026, 21:20:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625832 |
| Run time | 9 hours 14 min 29 sec |
| CPU time | 8 hours 56 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,076.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 802.44 MB |
| Peak swap size | 5.36 GB |
| Peak disk usage | 3.17 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:09:34 (11460): wrapper (7.9.26016): starting
21:09:34 (11460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
21:09:37 (11460): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:09:37 (11460): 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 'D:\BoincmData\slots\2\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 'D:\BoincmData\slots\2\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) : {3835376} normal block at 0x00000209D00FD7A0, 8 bytes long.
Data: < > 00 00 09 D0 09 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000209D00EDAD0, 1080 bytes long.
Data: <X | > 58 08 00 00 CD CD CD CD 7C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000209D00F1140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:55:53 (16224): wrapper (7.9.26016): starting
09:55:53 (16224): 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 "D:\BoincmData\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1721} normal block at 0x0000026A94CE6220, 8 bytes long.
Data: < j > 00 00 C6 94 6A 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000026A94CE6E50, 1080 bytes long.
Data: < " > 90 22 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
10:55:31 (7380): wrapper (7.9.26016): starting
10:55:31 (7380): 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 "D:\BoincmData\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1721} normal block at 0x0000027DE85F5B20, 8 bytes long.
Data: < } > 00 00 B9 E8 7D 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000027DE85F6D20, 1080 bytes long.
Data: < > 14 06 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
20:23:54 (20516): wrapper (7.9.26016): starting
20:23:54 (20516): 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 "D:\BoincmData\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1721} normal block at 0x000002C0487766D0, 8 bytes long.
Data: < H > 00 00 C4 48 C0 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002C048776CA0, 1080 bytes long.
Data: < > A0 16 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
09:26:34 (12392): wrapper (7.9.26016): starting
09:26:34 (12392): 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 "D:\BoincmData\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1721} normal block at 0x000001B7C4DF60A0, 8 bytes long.
Data: < " > 00 00 22 C5 B7 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001B7C4DF6ED0, 1080 bytes long.
Data: < > FC 09 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
11:51:00 (17688): wrapper (7.9.26016): starting
11:51:00 (17688): 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 "D:\BoincmData\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
20:55:02 (17820): wrapper (7.9.26016): starting
20:55:02 (17820): 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 "D:\BoincmData\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
23:18:31 (17820): C:/Windows/system32/cmd.exe exited; CPU time 8298.390625
23:18:31 (17820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 122251137 bytes.
Dumping objects ->
{1810} normal block at 0x000001F0925E5300, 48 bytes long.
Data: <PATH=D:\BoincmDa> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1799} normal block at 0x000001F0925DFE90, 32 bytes long.
Data: <HOME=D:\BoincmDa> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1788} normal block at 0x000001F0925DFFB0, 32 bytes long.
Data: <TMP=D:\BoincmDat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61 74
{1777} normal block at 0x000001F0925E00D0, 32 bytes long.
Data: <TEMP=D:\BoincmDa> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1766} normal block at 0x000001F0925DF8F0, 32 bytes long.
Data: <TMPDIR=D:\Boincm> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 6D
{1735} normal block at 0x000001F0925E4F80, 48 bytes long.
Data: <PATH=D:\BoincmDa> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
..\api\boinc_api.cpp(309) : {1722} normal block at 0x000001F0925E5F60, 8 bytes long.
Data: < Z > 00 00 5A 92 F0 01 00 00
{307} normal block at 0x000001F0925E6410, 8 bytes long.
Data: < n^ > 10 6E 5E 92 F0 01 00 00
{298} normal block at 0x000001F0925D1E30, 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 0x000001F0925E6730, 16 bytes long.
Data: < m^ > 18 6D 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F0925E65A0, 16 bytes long.
Data: < l^ > F0 6C 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F0925E05B0, 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 0x000001F0925E6280, 16 bytes long.
Data: < l^ > C8 6C 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F0925E5970, 16 bytes long.
Data: < l^ > A0 6C 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F0925E5920, 16 bytes long.
Data: <xl^ > 78 6C 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F0925E6640, 16 bytes long.
Data: <Pl^ > 50 6C 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F0925E5060, 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 0x000001F0925E65F0, 16 bytes long.
Data: <X \ > 58 F6 5C 92 F0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F0925E0190, 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 0x000001F0925E5E20, 16 bytes long.
Data: <0 \ > 30 F6 5C 92 F0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F0925E6550, 16 bytes long.
Data: < \ > 08 F6 5C 92 F0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F0925E5AB0, 16 bytes long.
Data: < \ > E0 F5 5C 92 F0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F0925E6500, 16 bytes long.
Data: < \ > B8 F5 5C 92 F0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F0925E5E70, 16 bytes long.
Data: < \ > 90 F5 5C 92 F0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F0925E5F10, 16 bytes long.
Data: <h \ > 68 F5 5C 92 F0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F0925E04F0, 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 0x000001F0925E66E0, 16 bytes long.
Data: <@ \ > 40 F5 5C 92 F0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F0925CF540, 320 bytes long.
Data: < f^ ^ > E0 66 5E 92 F0 01 00 00 F0 04 5E 92 F0 01 00 00
{277} normal block at 0x000001F0925E67D0, 16 bytes long.
Data: <0l^ > 30 6C 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F0925E5FB0, 16 bytes long.
Data: < l^ > 08 6C 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F0925DFBF0, 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 0x000001F0925E5CE0, 16 bytes long.
Data: < k^ > E0 6B 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F0925DFD10, 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 0x000001F0925E6230, 16 bytes long.
Data: <(k^ > 28 6B 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F0925E61E0, 16 bytes long.
Data: < k^ > 00 6B 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F0925E58D0, 16 bytes long.
Data: < j^ > D8 6A 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F0925E5BF0, 16 bytes long.
Data: < j^ > B0 6A 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F0925E5C90, 16 bytes long.
Data: < j^ > 88 6A 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F0925E6690, 16 bytes long.
Data: <`j^ > 60 6A 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F0925E64B0, 16 bytes long.
Data: < L^ > E0 4C 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F0925E4CE0, 40 bytes long.
Data: < d^ O^ > B0 64 5E 92 F0 01 00 00 80 4F 5E 92 F0 01 00 00
{263} normal block at 0x000001F0925E5DD0, 16 bytes long.
Data: <@j^ > 40 6A 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F0925E6460, 16 bytes long.
Data: < j^ > 18 6A 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F0925E0130, 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 0x000001F0925E6370, 16 bytes long.
Data: < i^ > F0 69 5E 92 F0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F0925E69F0, 992 bytes long.
Data: <pc^ 0 ^ > 70 63 5E 92 F0 01 00 00 30 01 5E 92 F0 01 00 00
{95} normal block at 0x000001F0925DF950, 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 0x000001F0925DE270, 16 bytes long.
Data: <` \ > 60 D6 5C 92 F0 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001F0925CD660, 40 bytes long.
Data: <p ] P ] > 70 E2 5D 92 F0 01 00 00 50 F9 5D 92 F0 01 00 00
{72} normal block at 0x000001F0925DE0E0, 16 bytes long.
Data: < jL > 80 EA 6A 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F0925DD640, 16 bytes long.
Data: <@ jL > 40 E9 6A 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F0925DD960, 16 bytes long.
Data: < WgL > F8 57 67 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F0925DDA00, 16 bytes long.
Data: < WgL > D8 57 67 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F0925DE400, 16 bytes long.
Data: <P gL > 50 04 67 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F0925DD5A0, 16 bytes long.
Data: <0 gL > 30 04 67 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F0925DE090, 16 bytes long.
Data: < gL > E0 02 67 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F0925DD5F0, 16 bytes long.
Data: < gL > 10 04 67 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F0925DDA50, 16 bytes long.
Data: <p gL > 70 04 67 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F0925DE040, 16 bytes long.
Data: < eL > 18 C0 65 4C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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