Task 38607757
| Name | hif2a_A39_A13_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND1439_0 |
| Workunit | 31561200 |
| Created | 14 Apr 2026, 13:31:36 UTC |
| Sent | 14 Apr 2026, 13:31:48 UTC |
| Report deadline | 19 Apr 2026, 13:31:48 UTC |
| Received | 14 Apr 2026, 18:05:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624241 |
| Run time | 2 hours 10 min 5 sec |
| CPU time | 1 hours 59 min 33 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 | 459.74 MB |
| Peak swap size | 8.03 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:10:44 (7144): wrapper (7.9.26016): starting
17:10:44 (7144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
17:10:45 (7144): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:10:45 (7144): 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 0x000001F968152040, 8 bytes long.
Data: < i > 00 00 BA 69 F9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001F969FC64B0, 1080 bytes long.
Data: < ' > 1C 27 00 00 CD CD CD CD D4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F968142920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:19:47 (5528): wrapper (7.9.26016): starting
18:19:47 (5528): 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
19:57:42 (5528): C:/Windows/system32/cmd.exe exited; CPU time 5426.640625
19:57:42 (5528): 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: 61568212 bytes.
Dumping objects ->
{1572} normal block at 0x000001E1C3E86FE0, 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 0x000001E1C3E86F70, 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 0x000001E1C3E86F00, 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 0x000001E1C3E6F2B0, 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 0x000001E1C3E6BA30, 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 0x000001E1C3E69070, 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 0x000001E1C3E7F800, 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 0x000001E1C3E84D30, 8 bytes long.
Data: < > 00 00 8E C5 E1 01 00 00
{886} normal block at 0x000001E1C3E6D9F0, 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 0x000001E1C3E85870, 8 bytes long.
Data: < b > 20 62 E8 C3 E1 01 00 00
{295} normal block at 0x000001E1C3E725B0, 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 0x000001E1C3E85820, 16 bytes long.
Data: <(a > 28 61 E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E1C3E857D0, 16 bytes long.
Data: < a > 00 61 E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E1C3E80970, 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 0x000001E1C3E85780, 16 bytes long.
Data: < ` > D8 60 E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E1C3E85730, 16 bytes long.
Data: < ` > B0 60 E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E1C3E855F0, 16 bytes long.
Data: < ` > 88 60 E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E1C3E85A00, 16 bytes long.
Data: <`` > 60 60 E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E1C3E6BAA0, 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 0x000001E1C3E85460, 16 bytes long.
Data: < > C8 B6 E6 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E1C3E81570, 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 0x000001E1C3E851E0, 16 bytes long.
Data: < > A0 B6 E6 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E1C3E84E70, 16 bytes long.
Data: <x > 78 B6 E6 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E1C3E85550, 16 bytes long.
Data: <P > 50 B6 E6 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E1C3E84D80, 16 bytes long.
Data: <( > 28 B6 E6 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E1C3E85B90, 16 bytes long.
Data: < > 00 B6 E6 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E1C3E85690, 16 bytes long.
Data: < > D8 B5 E6 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E1C3E81510, 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 0x000001E1C3E85320, 16 bytes long.
Data: < > B0 B5 E6 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E1C3E6B5B0, 320 bytes long.
Data: < S > 20 53 E8 C3 E1 01 00 00 10 15 E8 C3 E1 01 00 00
{274} normal block at 0x000001E1C3E84C90, 16 bytes long.
Data: <@` > 40 60 E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E1C3E855A0, 16 bytes long.
Data: < ` > 18 60 E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E1C3E80D90, 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 0x000001E1C3E84CE0, 16 bytes long.
Data: < _ > F0 5F E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E1C3E81750, 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 0x000001E1C3E85410, 16 bytes long.
Data: <8_ > 38 5F E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E1C3E84E20, 16 bytes long.
Data: < _ > 10 5F E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E1C3E85280, 16 bytes long.
Data: < ^ > E8 5E E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E1C3E858C0, 16 bytes long.
Data: < ^ > C0 5E E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E1C3E85B40, 16 bytes long.
Data: < ^ > 98 5E E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E1C3E85640, 16 bytes long.
Data: <p^ > 70 5E E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E1C3E84F10, 16 bytes long.
Data: < > 00 90 E6 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E1C3E69000, 40 bytes long.
Data: < O p > 10 4F E8 C3 E1 01 00 00 70 90 E6 C3 E1 01 00 00
{260} normal block at 0x000001E1C3E85A50, 16 bytes long.
Data: <P^ > 50 5E E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E1C3E85BE0, 16 bytes long.
Data: <(^ > 28 5E E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E1C3E81390, 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 0x000001E1C3E85500, 16 bytes long.
Data: < ^ > 00 5E E8 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E1C3E85E00, 992 bytes long.
Data: < U > 00 55 E8 C3 E1 01 00 00 90 13 E8 C3 E1 01 00 00
{92} normal block at 0x000001E1C3E813F0, 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 0x000001E1C3E7FA00, 16 bytes long.
Data: < > 10 E3 E6 C3 E1 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001E1C3E6E310, 40 bytes long.
Data: < > 00 FA E7 C3 E1 01 00 00 F0 13 E8 C3 E1 01 00 00
{69} normal block at 0x000001E1C3E808B0, 16 bytes long.
Data: < > 80 EA 06 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E1C3E7FE60, 16 bytes long.
Data: <@ > 40 E9 06 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E1C3E7F9B0, 16 bytes long.
Data: < W > F8 57 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E1C3E7FCD0, 16 bytes long.
Data: < W > D8 57 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E1C3E7FDC0, 16 bytes long.
Data: <P > 50 04 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E1C3E80310, 16 bytes long.
Data: <0 > 30 04 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E1C3E7FB90, 16 bytes long.
Data: < > E0 02 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E1C3E7FBE0, 16 bytes long.
Data: < > 10 04 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E1C3E7FF00, 16 bytes long.
Data: <p > 70 04 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E1C3E7FFA0, 16 bytes long.
Data: < > 18 C0 01 DB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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