Task 38620136
| Name | hif2a_2_A28_A22_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND4832_2 |
| Workunit | 31571309 |
| Created | 19 Apr 2026, 5:48:06 UTC |
| Sent | 19 Apr 2026, 5:48:15 UTC |
| Report deadline | 24 Apr 2026, 5:48:15 UTC |
| Received | 19 Apr 2026, 14:26:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 511541 |
| Run time | 4 hours 18 min 11 sec |
| CPU time | 4 hours 18 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,959.41 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 447.15 MB |
| Peak swap size | 7.97 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:17:16 (21020): wrapper (7.9.26016): starting
08:17:16 (21020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
08:17:18 (21020): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:17:18 (21020): 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:\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 'D:\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) : {3835182} normal block at 0x0000024824EB82D0, 8 bytes long.
Data: < $H > 00 00 E8 24 48 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000024826C8A4D0, 1080 bytes long.
Data: <x/ > 78 2F 00 00 CD CD CD CD 98 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000024824EC3530, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:19:28 (19832): wrapper (7.9.26016): starting
14:19:28 (19832): 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:\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
16:25:45 (19832): C:/Windows/system32/cmd.exe exited; CPU time 7840.109375
16:25:45 (19832): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 106939778 bytes.
Dumping objects ->
{1611} normal block at 0x000001D0CBADF750, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1600} normal block at 0x000001D0CBADF670, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1589} normal block at 0x000001D0CBADF2F0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1578} normal block at 0x000001D0CBADF600, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1567} normal block at 0x000001D0CBADF280, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1536} normal block at 0x000001D0CBACD120, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1523} normal block at 0x000001D0CBAE5040, 8 bytes long.
Data: < R > 00 00 52 CD D0 01 00 00
{310} normal block at 0x000001D0CBAE4870, 8 bytes long.
Data: < W > A0 57 AE CB D0 01 00 00
{301} normal block at 0x000001D0CBAC6700, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001D0CBAE50E0, 16 bytes long.
Data: < V > A8 56 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001D0CBAE43C0, 16 bytes long.
Data: < V > 80 56 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001D0CBADCEB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001D0CBAE5090, 16 bytes long.
Data: <XV > 58 56 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D0CBAE4F00, 16 bytes long.
Data: <0V > 30 56 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D0CBAE4DC0, 16 bytes long.
Data: < V > 08 56 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D0CBAE4EB0, 16 bytes long.
Data: < U > E0 55 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D0CBADF3D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001D0CBAE44B0, 16 bytes long.
Data: < > 88 C3 AC CB D0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D0CBADD5D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001D0CBAE4AF0, 16 bytes long.
Data: <` > 60 C3 AC CB D0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D0CBAE49B0, 16 bytes long.
Data: <8 > 38 C3 AC CB D0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D0CBAE4FF0, 16 bytes long.
Data: < > 10 C3 AC CB D0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D0CBAE4FA0, 16 bytes long.
Data: < > E8 C2 AC CB D0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D0CBAE4E60, 16 bytes long.
Data: < > C0 C2 AC CB D0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D0CBAE4D70, 16 bytes long.
Data: < > 98 C2 AC CB D0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D0CBADD6F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001D0CBAE4640, 16 bytes long.
Data: <p > 70 C2 AC CB D0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D0CBACC270, 320 bytes long.
Data: <@F > 40 46 AE CB D0 01 00 00 F0 D6 AD CB D0 01 00 00
{280} normal block at 0x000001D0CBAE4F50, 16 bytes long.
Data: < U > C0 55 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D0CBAE5310, 16 bytes long.
Data: < U > 98 55 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D0CBADDB70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001D0CBAE4C30, 16 bytes long.
Data: <pU > 70 55 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D0CBADD4B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001D0CBAE4960, 16 bytes long.
Data: < T > B8 54 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D0CBAE5270, 16 bytes long.
Data: < T > 90 54 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D0CBAE4BE0, 16 bytes long.
Data: <hT > 68 54 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D0CBAE5180, 16 bytes long.
Data: <@T > 40 54 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D0CBAE4B40, 16 bytes long.
Data: < T > 18 54 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D0CBAE4A50, 16 bytes long.
Data: < S > F0 53 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D0CBAE4A00, 16 bytes long.
Data: < > 90 F5 AD CB D0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D0CBADF590, 40 bytes long.
Data: < J > 00 4A AE CB D0 01 00 00 20 D1 AC CB D0 01 00 00
{266} normal block at 0x000001D0CBAE4B90, 16 bytes long.
Data: < S > D0 53 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D0CBAE4820, 16 bytes long.
Data: < S > A8 53 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D0CBADDB10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001D0CBAE4780, 16 bytes long.
Data: < S > 80 53 AE CB D0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D0CBAE5380, 992 bytes long.
Data: < G > 80 47 AE CB D0 01 00 00 10 DB AD CB D0 01 00 00
{98} normal block at 0x000001D0CBADD1B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001D0CBAD80B0, 16 bytes long.
Data: < > B0 F4 AD CB D0 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001D0CBADF4B0, 40 bytes long.
Data: < > B0 80 AD CB D0 01 00 00 B0 D1 AD CB D0 01 00 00
{75} normal block at 0x000001D0CBAD83D0, 16 bytes long.
Data: < , > 80 EA 2C D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001D0CBAD89C0, 16 bytes long.
Data: <@ , > 40 E9 2C D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001D0CBAD84C0, 16 bytes long.
Data: < W) > F8 57 29 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D0CBAD8BF0, 16 bytes long.
Data: < W) > D8 57 29 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D0CBAD8AB0, 16 bytes long.
Data: <P ) > 50 04 29 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D0CBAD8470, 16 bytes long.
Data: <0 ) > 30 04 29 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D0CBAD86F0, 16 bytes long.
Data: < ) > E0 02 29 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D0CBAD8060, 16 bytes long.
Data: < ) > 10 04 29 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D0CBAD8F60, 16 bytes long.
Data: <p ) > 70 04 29 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D0CBAD85B0, 16 bytes long.
Data: < ' > 18 C0 27 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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