Task 38611218
| Name | hif2a_A32_A13_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND9740_0 |
| Workunit | 31563989 |
| Created | 15 Apr 2026, 17:21:24 UTC |
| Sent | 15 Apr 2026, 17:21:34 UTC |
| Report deadline | 20 Apr 2026, 17:21:34 UTC |
| Received | 15 Apr 2026, 23:00:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649996 |
| Run time | 3 hours 16 min 42 sec |
| CPU time | 3 hours 16 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 504.43 MB |
| Peak swap size | 24.58 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:11:14 (4260): wrapper (7.9.26016): starting
21:11:14 (4260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
21:11:15 (4260): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:11:15 (4260): 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\41\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\41\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) : {3835137} normal block at 0x000001AE7998CC00, 8 bytes long.
Data: < `{ > 00 00 60 7B AE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001AE7B5E34F0, 1080 bytes long.
Data: < H ` > 80 48 00 00 CD CD CD CD 60 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001AE7998A760, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:28:14 (17052): wrapper (7.9.26016): starting
23:28:14 (17052): 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\41\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
01:04:56 (17052): C:/Windows/system32/cmd.exe exited; CPU time 5989.296875
01:04:56 (17052): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 110706230 bytes.
Dumping objects ->
{1577} normal block at 0x000001C5AE281FB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1566} normal block at 0x000001C5AE2822C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1555} normal block at 0x000001C5AE281ED0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1544} normal block at 0x000001C5AE282410, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x000001C5AE282250, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1502} normal block at 0x000001C5AE26F300, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1491} normal block at 0x000001C5AE281D60, 85 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) : {1488} normal block at 0x000001C5AE283600, 8 bytes long.
Data: < > 00 00 C1 AF C5 01 00 00
{883} normal block at 0x000001C5AE26EEC0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x000001C5AE282B10, 8 bytes long.
Data: <P>( > 50 3E 28 AE C5 01 00 00
{291} normal block at 0x000001C5AE2762C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001C5AE282AC0, 16 bytes long.
Data: <X=( > 58 3D 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C5AE283240, 16 bytes long.
Data: <0=( > 30 3D 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C5AE281040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001C5AE282A70, 16 bytes long.
Data: < =( > 08 3D 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C5AE2839C0, 16 bytes long.
Data: < <( > E0 3C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C5AE283970, 16 bytes long.
Data: < <( > B8 3C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C5AE283920, 16 bytes long.
Data: < <( > 90 3C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C5AE2821E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001C5AE282CA0, 16 bytes long.
Data: < ( > F8 1C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C5AE280CE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001C5AE283380, 16 bytes long.
Data: < ( > D0 1C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C5AE283880, 16 bytes long.
Data: < ( > A8 1C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C5AE2831A0, 16 bytes long.
Data: < ( > 80 1C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C5AE282FC0, 16 bytes long.
Data: <X ( > 58 1C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C5AE2831F0, 16 bytes long.
Data: <0 ( > 30 1C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C5AE283470, 16 bytes long.
Data: < ( > 08 1C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C5AE280F80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001C5AE283150, 16 bytes long.
Data: < ( > E0 1B 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C5AE281BE0, 320 bytes long.
Data: <P1( ( > 50 31 28 AE C5 01 00 00 80 0F 28 AE C5 01 00 00
{270} normal block at 0x000001C5AE283830, 16 bytes long.
Data: <p<( > 70 3C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C5AE283740, 16 bytes long.
Data: <H<( > 48 3C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C5AE281160, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001C5AE283100, 16 bytes long.
Data: < <( > 20 3C 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C5AE281340, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001C5AE2836F0, 16 bytes long.
Data: <h;( > 68 3B 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C5AE2836A0, 16 bytes long.
Data: <@;( > 40 3B 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C5AE282BB0, 16 bytes long.
Data: < ;( > 18 3B 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C5AE283420, 16 bytes long.
Data: < :( > F0 3A 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C5AE2834C0, 16 bytes long.
Data: < :( > C8 3A 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C5AE283060, 16 bytes long.
Data: < :( > A0 3A 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C5AE2833D0, 16 bytes long.
Data: <p!( > 70 21 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C5AE282170, 40 bytes long.
Data: < 3( & > D0 33 28 AE C5 01 00 00 00 F3 26 AE C5 01 00 00
{256} normal block at 0x000001C5AE2837E0, 16 bytes long.
Data: < :( > 80 3A 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C5AE2830B0, 16 bytes long.
Data: <X:( > 58 3A 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C5AE2812E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001C5AE2838D0, 16 bytes long.
Data: <0:( > 30 3A 28 AE C5 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001C5AE283A30, 992 bytes long.
Data: < 8( ( > D0 38 28 AE C5 01 00 00 E0 12 28 AE C5 01 00 00
{88} normal block at 0x000001C5AE281880, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001C5AE27C850, 16 bytes long.
Data: <P & > 50 EE 26 AE C5 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001C5AE26EE50, 40 bytes long.
Data: <P ' ( > 50 C8 27 AE C5 01 00 00 80 18 28 AE C5 01 00 00
{65} normal block at 0x000001C5AE27C3F0, 16 bytes long.
Data: < 6 > 80 EA 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C5AE27BFE0, 16 bytes long.
Data: <@ 6 > 40 E9 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C5AE27C7B0, 16 bytes long.
Data: < W3 > F8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C5AE27C6C0, 16 bytes long.
Data: < W3 > D8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C5AE27CB70, 16 bytes long.
Data: <P 3 > 50 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C5AE27C760, 16 bytes long.
Data: <0 3 > 30 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C5AE27C3A0, 16 bytes long.
Data: < 3 > E0 02 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C5AE27BEF0, 16 bytes long.
Data: < 3 > 10 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C5AE27CAD0, 16 bytes long.
Data: <p 3 > 70 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C5AE27C5D0, 16 bytes long.
Data: < 1 > 18 C0 31 0F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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