Task 38581502
| Name | HIF2A_A33_A02_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND1907_0 |
| Workunit | 31546023 |
| Created | 12 Dec 2025, 10:50:25 UTC |
| Sent | 12 Dec 2025, 10:54:05 UTC |
| Report deadline | 17 Dec 2025, 10:54:05 UTC |
| Received | 13 Dec 2025, 10:39:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610949 |
| Run time | 3 hours 10 min 17 sec |
| CPU time | 2 hours 49 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,322.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 477.18 MB |
| Peak swap size | 9.55 GB |
| Peak disk usage | 2.94 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:24:13 (21924): wrapper (7.9.26016): starting
16:24:13 (21924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A02_0.pdb
QB_A33_A02_0.xml
QB_A33_A02_equil.pdb
QB_A33_A02.inpcrd
QB_A33_A02_input.yaml
QB_A33_A02_mdlambda.pdb
QB_A33_A02_min.pdb
QB_A33_A02_npt.pdb
QB_A33_A02.pdb
QB_A33_A02.prmtop
QB_A33_A02_sys.xml
QB_A33_A02_therm.pdb
run.bat
run.sh
16:24:14 (21924): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:24:14 (21924): 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\5\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\5\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) : {3835281} normal block at 0x00000111D37F63C0, 8 bytes long.
Data: < $ > 00 00 24 D5 11 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834072} normal block at 0x00000111D3800ED0, 1080 bytes long.
Data: < > F0 94 00 00 CD CD CD CD 10 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000111D37E11A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:52:22 (33140): wrapper (7.9.26016): starting
17:52:22 (33140): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\5\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
19:34:25 (33140): C:/Windows/system32/cmd.exe exited; CPU time 5447.390625
19:34:25 (33140): 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: 133956760 bytes.
Dumping objects ->
{1606} normal block at 0x000001C873E255F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1595} normal block at 0x000001C873E25580, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1584} normal block at 0x000001C873E25900, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1573} normal block at 0x000001C873E25510, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x000001C873E25890, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1531} normal block at 0x000001C873E25440, 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) : {1518} normal block at 0x000001C873E2B800, 8 bytes long.
Data: < u > 00 00 95 75 C8 01 00 00
{310} normal block at 0x000001C873E2B7B0, 8 bytes long.
Data: < s > 90 C5 E2 73 C8 01 00 00
{301} normal block at 0x000001C873E121C0, 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 0x000001C873E2C3E0, 16 bytes long.
Data: < s > 88 B4 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C873E2BDA0, 16 bytes long.
Data: <` s > 60 B4 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C873E242E0, 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 0x000001C873E2BB70, 16 bytes long.
Data: <8 s > 38 B4 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C873E2B760, 16 bytes long.
Data: < s > 10 B4 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C873E2BD50, 16 bytes long.
Data: < s > E8 B3 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C873E2BA30, 16 bytes long.
Data: < s > C0 B3 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C873E25C10, 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 0x000001C873E2BCB0, 16 bytes long.
Data: <xR s > 78 52 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C873E24520, 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 0x000001C873E2BA80, 16 bytes long.
Data: <PR s > 50 52 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C873E2BB20, 16 bytes long.
Data: <(R s > 28 52 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C873E2B9E0, 16 bytes long.
Data: < R s > 00 52 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C873E2BC60, 16 bytes long.
Data: < Q s > D8 51 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C873E2B620, 16 bytes long.
Data: < Q s > B0 51 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C873E2C340, 16 bytes long.
Data: < Q s > 88 51 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C873E238C0, 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 0x000001C873E2BF80, 16 bytes long.
Data: <`Q s > 60 51 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C873E25160, 320 bytes long.
Data: < s 8 s > 80 BF E2 73 C8 01 00 00 C0 38 E2 73 C8 01 00 00
{280} normal block at 0x000001C873E2C200, 16 bytes long.
Data: < s > A0 B3 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C873E2C520, 16 bytes long.
Data: <x s > 78 B3 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C873E244C0, 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 0x000001C873E2B940, 16 bytes long.
Data: <P s > 50 B3 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C873E24160, 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 0x000001C873E2C390, 16 bytes long.
Data: < s > 98 B2 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C873E2BAD0, 16 bytes long.
Data: <p s > 70 B2 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C873E2BD00, 16 bytes long.
Data: <H s > 48 B2 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C873E260A0, 16 bytes long.
Data: < s > 20 B2 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C873E26FA0, 16 bytes long.
Data: < s > F8 B1 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C873E26DC0, 16 bytes long.
Data: < s > D0 B1 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C873E26C30, 16 bytes long.
Data: < [ s > A0 5B E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C873E25BA0, 40 bytes long.
Data: <0l s @T s > 30 6C E2 73 C8 01 00 00 40 54 E2 73 C8 01 00 00
{266} normal block at 0x000001C873E26B90, 16 bytes long.
Data: < s > B0 B1 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C873E26B40, 16 bytes long.
Data: < s > 88 B1 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C873E23D40, 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 0x000001C873E26C80, 16 bytes long.
Data: <` s > 60 B1 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C873E2B160, 992 bytes long.
Data: < l s @= s > 80 6C E2 73 C8 01 00 00 40 3D E2 73 C8 01 00 00
{98} normal block at 0x000001C873E23A40, 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 0x000001C873E26410, 16 bytes long.
Data: < X s > 20 58 E2 73 C8 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001C873E25820, 40 bytes long.
Data: < d s @: s > 10 64 E2 73 C8 01 00 00 40 3A E2 73 C8 01 00 00
{73} normal block at 0x000001C873E264B0, 16 bytes long.
Data: < > 80 EA 9E CF F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C873E26140, 16 bytes long.
Data: <@ > 40 E9 9E CF F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C873E26D20, 16 bytes long.
Data: < W > F8 57 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C873E262D0, 16 bytes long.
Data: < W > D8 57 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C873E260F0, 16 bytes long.
Data: <P > 50 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C873E26CD0, 16 bytes long.
Data: <0 > 30 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C873E265A0, 16 bytes long.
Data: < > E0 02 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C873E266E0, 16 bytes long.
Data: < > 10 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C873E26FF0, 16 bytes long.
Data: <p > 70 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C873E26280, 16 bytes long.
Data: < > 18 C0 99 CF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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