Task 38618100
| Name | HIF2A_2_A17_A16_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND8809_1 |
| Workunit | 31569638 |
| Created | 18 Apr 2026, 9:52:30 UTC |
| Sent | 18 Apr 2026, 9:52:36 UTC |
| Report deadline | 23 Apr 2026, 9:52:36 UTC |
| Received | 19 Apr 2026, 6:56:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649732 |
| Run time | 3 hours 17 min 24 sec |
| CPU time | 3 hours 17 min 24 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 54,075.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 410.07 MB |
| Peak swap size | 6.61 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:13:43 (27232): wrapper (7.9.26016): starting
23:13:43 (27232): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
run.bat
run.sh
23:13:44 (27232): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:13:44 (27232): 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\13\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\13\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) : {3835095} normal block at 0x000001AEDF805BD0, 8 bytes long.
Data: < } > 00 00 7D DF AE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001AEE14267F0, 1080 bytes long.
Data: <P% 8 > 50 25 00 00 CD CD CD CD 38 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001AEDF8117A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:37:17 (25732): wrapper (7.9.26016): starting
23:37:17 (25732): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:55:12 (25732): C:/Windows/system32/cmd.exe exited; CPU time 11844.453125
02:55:12 (25732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 186535425 bytes.
Dumping objects ->
{1536} normal block at 0x00000214A4A1B280, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1525} normal block at 0x00000214A4A1B4B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1514} normal block at 0x00000214A4A1B8A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1503} normal block at 0x00000214A4A1B440, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1492} normal block at 0x00000214A4A1B590, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1461} normal block at 0x00000214A4A0ADC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1448} normal block at 0x00000214A4A21100, 8 bytes long.
Data: < H > 00 00 48 A6 14 02 00 00
{298} normal block at 0x00000214A4A210B0, 8 bytes long.
Data: < # > C0 23 A2 A4 14 02 00 00
{289} normal block at 0x00000214A4A0CD10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x00000214A4A21BF0, 16 bytes long.
Data: < " > C8 22 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000214A4A21AB0, 16 bytes long.
Data: < " > A0 22 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000214A4A174B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x00000214A4A21BA0, 16 bytes long.
Data: <x" > 78 22 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000214A4A211A0, 16 bytes long.
Data: <P" > 50 22 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000214A4A20FC0, 16 bytes long.
Data: <(" > 28 22 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000214A4A21420, 16 bytes long.
Data: < " > 00 22 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000214A4A1B6E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x00000214A4A21920, 16 bytes long.
Data: < > C8 0C A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000214A4A169D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x00000214A4A217E0, 16 bytes long.
Data: < > A0 0C A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000214A4A21830, 16 bytes long.
Data: <x > 78 0C A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000214A4A21470, 16 bytes long.
Data: <P > 50 0C A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000214A4A21A60, 16 bytes long.
Data: <( > 28 0C A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000214A4A21B00, 16 bytes long.
Data: < > 00 0C A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000214A4A20E30, 16 bytes long.
Data: < > D8 0B A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000214A4A173F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x00000214A4A21010, 16 bytes long.
Data: < > B0 0B A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000214A4A20BB0, 320 bytes long.
Data: < s > 10 10 A2 A4 14 02 00 00 F0 73 A1 A4 14 02 00 00
{268} normal block at 0x00000214A4A218D0, 16 bytes long.
Data: < ! > E0 21 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000214A4A20F70, 16 bytes long.
Data: < ! > B8 21 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000214A4A16FD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x00000214A4A21790, 16 bytes long.
Data: < ! > 90 21 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000214A4A17510, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x00000214A4A213D0, 16 bytes long.
Data: < > D8 20 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000214A4A21060, 16 bytes long.
Data: < > B0 20 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000214A4A21A10, 16 bytes long.
Data: < > 88 20 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000214A4A215B0, 16 bytes long.
Data: <` > 60 20 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000214A4A21B50, 16 bytes long.
Data: <8 > 38 20 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000214A4A21C90, 16 bytes long.
Data: < > 10 20 A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000214A4A21560, 16 bytes long.
Data: < > D0 B3 A1 A4 14 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000214A4A1B3D0, 40 bytes long.
Data: <` > 60 15 A2 A4 14 02 00 00 C0 AD A0 A4 14 02 00 00
{254} normal block at 0x00000214A4A216A0, 16 bytes long.
Data: < > F0 1F A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000214A4A20E80, 16 bytes long.
Data: < > C8 1F A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000214A4A172D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x00000214A4A21970, 16 bytes long.
Data: < > A0 1F A2 A4 14 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000214A4A21FA0, 992 bytes long.
Data: <p r > 70 19 A2 A4 14 02 00 00 D0 72 A1 A4 14 02 00 00
{86} normal block at 0x00000214A4A16D30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x00000214A4A15B10, 16 bytes long.
Data: < > 10 B2 A1 A4 14 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000214A4A1B210, 40 bytes long.
Data: < [ 0m > 10 5B A1 A4 14 02 00 00 30 6D A1 A4 14 02 00 00
{63} normal block at 0x00000214A4A15930, 16 bytes long.
Data: < g > 80 EA FE 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000214A4A15C00, 16 bytes long.
Data: <@ g > 40 E9 FE 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000214A4A16830, 16 bytes long.
Data: < W g > F8 57 FB 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000214A4A15CF0, 16 bytes long.
Data: < W g > D8 57 FB 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000214A4A16470, 16 bytes long.
Data: <P g > 50 04 FB 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000214A4A16060, 16 bytes long.
Data: <0 g > 30 04 FB 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000214A4A16880, 16 bytes long.
Data: < g > E0 02 FB 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000214A4A161F0, 16 bytes long.
Data: < g > 10 04 FB 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000214A4A15B60, 16 bytes long.
Data: <p g > 70 04 FB 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000214A4A15F20, 16 bytes long.
Data: < g > 18 C0 F9 67 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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