Task 38613568
| Name | CDK2_A06_A05_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND0440_0 |
| Workunit | 31566027 |
| Created | 16 Apr 2026, 21:56:14 UTC |
| Sent | 16 Apr 2026, 21:56:18 UTC |
| Report deadline | 21 Apr 2026, 21:56:18 UTC |
| Received | 17 Apr 2026, 11:44:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643666 |
| Run time | 3 hours 23 min 29 sec |
| CPU time | 3 hours 23 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,248.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 806.56 MB |
| Peak swap size | 13.15 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:56:55 (4860): wrapper (7.9.26016): starting
23:56:55 (4860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A05_0.pdb
QB_A06_A05_0.xml
QB_A06_A05.inpcrd
QB_A06_A05_input.yaml
QB_A06_A05.pdb
QB_A06_A05.prmtop
QB_A06_A05_sys.xml
run.bat
run.sh
23:56:56 (4860): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:56:56 (4860): 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:\BOINC\slots\8\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:\BOINC\slots\8\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) : {3835484} normal block at 0x0000027F34ABFED0, 8 bytes long.
Data: < 5 > 00 00 12 35 7F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000027F368D5050, 1080 bytes long.
Data: <L > 4C 0D 00 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000027F34AB24E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:25:19 (14272): wrapper (7.9.26016): starting
10:25:19 (14272): 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:\BOINC\slots\8\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:43:49 (14272): C:/Windows/system32/cmd.exe exited; CPU time 12209.046875
13:43:49 (14272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 176220886 bytes.
Dumping objects ->
{1920} normal block at 0x000001F8281B4D20, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1909} normal block at 0x000001F8281B05D0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1898} normal block at 0x000001F8281B0570, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1887} normal block at 0x000001F8281B0BD0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1876} normal block at 0x000001F8281B0F30, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1845} normal block at 0x000001F8281B4930, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1834} normal block at 0x000001F8281AB7B0, 200 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) : {1831} normal block at 0x000001F8281B5500, 8 bytes long.
Data: < h( > 00 00 68 28 F8 01 00 00
{1054} normal block at 0x000001F8281ABF20, 200 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 0x000001F8281B58C0, 8 bytes long.
Data: <@h ( > 40 68 1B 28 F8 01 00 00
{295} normal block at 0x000001F8281A0D80, 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 0x000001F8281B5BE0, 16 bytes long.
Data: <Hg ( > 48 67 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F8281B57D0, 16 bytes long.
Data: < g ( > 20 67 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F8281B08D0, 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 0x000001F8281B5B90, 16 bytes long.
Data: < f ( > F8 66 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F8281B6310, 16 bytes long.
Data: < f ( > D0 66 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F8281B5FF0, 16 bytes long.
Data: < f ( > A8 66 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F8281B62C0, 16 bytes long.
Data: < f ( > 80 66 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F8281B4C40, 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 0x000001F8281B6270, 16 bytes long.
Data: <x ( > 78 16 1A 28 F8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F8281B09F0, 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 0x000001F8281B6220, 16 bytes long.
Data: <P ( > 50 16 1A 28 F8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F8281B5A00, 16 bytes long.
Data: <( ( > 28 16 1A 28 F8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F8281B5DC0, 16 bytes long.
Data: < ( > 00 16 1A 28 F8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F8281B54B0, 16 bytes long.
Data: < ( > D8 15 1A 28 F8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F8281B5870, 16 bytes long.
Data: < ( > B0 15 1A 28 F8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F8281B5780, 16 bytes long.
Data: < ( > 88 15 1A 28 F8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F8281B0C90, 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 0x000001F8281B61D0, 16 bytes long.
Data: <` ( > 60 15 1A 28 F8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F8281A1560, 320 bytes long.
Data: < a ( ( > D0 61 1B 28 F8 01 00 00 90 0C 1B 28 F8 01 00 00
{274} normal block at 0x000001F8281B59B0, 16 bytes long.
Data: <`f ( > 60 66 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F8281B5460, 16 bytes long.
Data: <8f ( > 38 66 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F8281B1110, 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 0x000001F8281B6180, 16 bytes long.
Data: < f ( > 10 66 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F8281B0990, 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 0x000001F8281B63B0, 16 bytes long.
Data: <Xe ( > 58 65 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F8281B60E0, 16 bytes long.
Data: <0e ( > 30 65 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F8281B6130, 16 bytes long.
Data: < e ( > 08 65 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F8281B5C30, 16 bytes long.
Data: < d ( > E0 64 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F8281B5AA0, 16 bytes long.
Data: < d ( > B8 64 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F8281B5960, 16 bytes long.
Data: < d ( > 90 64 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F8281B5D70, 16 bytes long.
Data: < N ( > E0 4E 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F8281B4EE0, 40 bytes long.
Data: <p] ( 0I ( > 70 5D 1B 28 F8 01 00 00 30 49 1B 28 F8 01 00 00
{260} normal block at 0x000001F8281B5EB0, 16 bytes long.
Data: <pd ( > 70 64 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F8281B5E60, 16 bytes long.
Data: <Hd ( > 48 64 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F8281B11D0, 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 0x000001F8281B5FA0, 16 bytes long.
Data: < d ( > 20 64 1B 28 F8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F8281B6420, 992 bytes long.
Data: < _ ( ( > A0 5F 1B 28 F8 01 00 00 D0 11 1B 28 F8 01 00 00
{92} normal block at 0x000001F8281B0AB0, 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 0x000001F8281AFEA0, 16 bytes long.
Data: < ( > B0 DE 19 28 F8 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001F82819DEB0, 40 bytes long.
Data: < ( ( > A0 FE 1A 28 F8 01 00 00 B0 0A 1B 28 F8 01 00 00
{69} normal block at 0x000001F8281B0080, 16 bytes long.
Data: < > 80 EA 13 E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F8281AF860, 16 bytes long.
Data: <@ > 40 E9 13 E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F8281B0260, 16 bytes long.
Data: < W > F8 57 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F8281AFAE0, 16 bytes long.
Data: < W > D8 57 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F8281AFDB0, 16 bytes long.
Data: <P > 50 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F8281AF680, 16 bytes long.
Data: <0 > 30 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F8281B00D0, 16 bytes long.
Data: < > E0 02 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F8281AF8B0, 16 bytes long.
Data: < > 10 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F8281AFC20, 16 bytes long.
Data: <p > 70 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F8281AF7C0, 16 bytes long.
Data: < > 18 C0 0E E8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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