Task 38581539

Name	HIF2A_A40_A15_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND6762_0
Workunit	31546059
Created	12 Dec 2025, 10:51:37 UTC
Sent	12 Dec 2025, 10:55:25 UTC
Report deadline	17 Dec 2025, 10:55:25 UTC
Received	12 Dec 2025, 19:46:12 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	422479
Run time	7 hours 57 min 49 sec
CPU time	7 hours 57 min 49 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	36,129.94 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	479.17 MB
Peak swap size	15.59 GB
Peak disk usage	3.06 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:17:08 (19948): wrapper (7.9.26016): starting
03:17:08 (19948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A15_0.pdb
QB_A40_A15_0.xml
QB_A40_A15_equil.pdb
QB_A40_A15.inpcrd
QB_A40_A15_input.yaml
QB_A40_A15_mdlambda.pdb
QB_A40_A15_min.pdb
QB_A40_A15_npt.pdb
QB_A40_A15.pdb
QB_A40_A15.prmtop
QB_A40_A15_sys.xml
QB_A40_A15_therm.pdb
run.bat
run.sh
03:17:12 (19948): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:17:12 (19948): 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.
06:19:15 (19948): BOINC client no longer exists - exiting
06:19:15 (19948): timer handler: client dead, exiting
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835170} normal block at 0x000001B8285ED280, 8 bytes long.
 Data: <  Y(    > 00 00 59 28 B8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001B8285DD830, 1080 bytes long.
 Data: < Z              > B4 5A 00 00 CD CD CD CD CC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B8285E1820, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:27:23 (18448): wrapper (7.9.26016): starting
06:27:23 (18448): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
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
11:30:24 (18448): C:/Windows/system32/cmd.exe exited; CPU time 17584.750000
11:30:24 (18448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 360612136 bytes.
Dumping objects ->
{1597} normal block at 0x0000015E2A9C4F00, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1586} normal block at 0x0000015E2A9C4B80, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1575} normal block at 0x0000015E2A9C4DB0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1564} normal block at 0x0000015E2A9C4870, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1553} normal block at 0x0000015E2A9C4A30, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{1522} normal block at 0x0000015E2A9B0C20, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1511} normal block at 0x0000015E2A9A8BD0, 102 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) : {1508} normal block at 0x0000015E2A9C6180, 8 bytes long.
 Data: <   *^   > 00 00 92 2A 5E 01 00 00 
{893} normal block at 0x0000015E2A9AFCB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{297} normal block at 0x0000015E2A9C56E0, 8 bytes long.
 Data: < A *^   > A0 41 9C 2A 5E 01 00 00 
{288} normal block at 0x0000015E2A9AF2C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000015E2A9C60E0, 16 bytes long.
 Data: < f *^           > F8 66 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015E2A9C5AF0, 16 bytes long.
 Data: < f *^           > D0 66 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015E2A9C12B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000015E2A9C5640, 16 bytes long.
 Data: < f *^           > A8 66 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015E2A9C55F0, 16 bytes long.
 Data: < f *^           > 80 66 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015E2A9C5AA0, 16 bytes long.
 Data: <Xf *^           > 58 66 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015E2A9C6090, 16 bytes long.
 Data: <0f *^           > 30 66 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015E2A9C4CD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000015E2A9C55A0, 16 bytes long.
 Data: <   *^           > A8 00 9B 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015E2A9C0F50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000015E2A9C6360, 16 bytes long.
 Data: <   *^           > 80 00 9B 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015E2A9C6270, 16 bytes long.
 Data: <X  *^           > 58 00 9B 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015E2A9C5BE0, 16 bytes long.
 Data: <0  *^           > 30 00 9B 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015E2A9C6220, 16 bytes long.
 Data: <   *^           > 08 00 9B 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015E2A9C5690, 16 bytes long.
 Data: <   *^           > E0 FF 9A 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015E2A9C5550, 16 bytes long.
 Data: <   *^           > B8 FF 9A 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015E2A9C1070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000015E2A9C59B0, 16 bytes long.
 Data: <   *^           > 90 FF 9A 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015E2A9AFF90, 320 bytes long.
 Data: < Y *^   p  *^   > B0 59 9C 2A 5E 01 00 00 70 10 9C 2A 5E 01 00 00 
{267} normal block at 0x0000015E2A9C5960, 16 bytes long.
 Data: < f *^           > 10 66 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015E2A9C6310, 16 bytes long.
 Data: < e *^           > E8 65 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015E2A9C0710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000015E2A9C5A50, 16 bytes long.
 Data: < e *^           > C0 65 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015E2A9C0E30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000015E2A9C54B0, 16 bytes long.
 Data: < e *^           > 08 65 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015E2A9C58C0, 16 bytes long.
 Data: < d *^           > E0 64 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015E2A9C61D0, 16 bytes long.
 Data: < d *^           > B8 64 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015E2A9C5E10, 16 bytes long.
 Data: < d *^           > 90 64 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015E2A9C5DC0, 16 bytes long.
 Data: <hd *^           > 68 64 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015E2A9C5D70, 16 bytes long.
 Data: <@d *^           > 40 64 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015E2A9C62C0, 16 bytes long.
 Data: <@M *^           > 40 4D 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015E2A9C4D40, 40 bytes long.
 Data: < b *^      *^   > C0 62 9C 2A 5E 01 00 00 20 0C 9B 2A 5E 01 00 00 
{253} normal block at 0x0000015E2A9C5460, 16 bytes long.
 Data: < d *^           > 20 64 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000015E2A9C5500, 16 bytes long.
 Data: < c *^           > F8 63 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000015E2A9C0DD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000015E2A9C5410, 16 bytes long.
 Data: < c *^           > D0 63 9C 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000015E2A9C63D0, 992 bytes long.
 Data: < T *^      *^   > 10 54 9C 2A 5E 01 00 00 D0 0D 9C 2A 5E 01 00 00 
{85} normal block at 0x0000015E2A9C06B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000015E2A9BD1A0, 16 bytes long.
 Data: <`  *^           > 60 C5 9A 2A 5E 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000015E2A9AC560, 40 bytes long.
 Data: <   *^      *^   > A0 D1 9B 2A 5E 01 00 00 B0 06 9C 2A 5E 01 00 00 
{62} normal block at 0x0000015E2A9BCC50, 16 bytes long.
 Data: <  Ri            > 80 EA 52 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015E2A9BD470, 16 bytes long.
 Data: <@ Ri            > 40 E9 52 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015E2A9BD380, 16 bytes long.
 Data: < WOi            > F8 57 4F 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015E2A9BD1F0, 16 bytes long.
 Data: < WOi            > D8 57 4F 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015E2A9BD740, 16 bytes long.
 Data: <P Oi            > 50 04 4F 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015E2A9BD8D0, 16 bytes long.
 Data: <0 Oi            > 30 04 4F 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000015E2A9BD150, 16 bytes long.
 Data: <  Oi            > E0 02 4F 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000015E2A9BD600, 16 bytes long.
 Data: <  Oi            > 10 04 4F 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000015E2A9BCE30, 16 bytes long.
 Data: <p Oi            > 70 04 4F 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000015E2A9BDB50, 16 bytes long.
 Data: <  Mi            > 18 C0 4D 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>