Task 38583436
| Name | HIF2A_A26_A20_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND3775_0 |
| Workunit | 31547570 |
| Created | 14 Dec 2025, 5:04:44 UTC |
| Sent | 14 Dec 2025, 5:04:51 UTC |
| Report deadline | 19 Dec 2025, 5:04:51 UTC |
| Received | 14 Dec 2025, 11:53:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 632144 |
| Run time | 2 hours 10 min 25 sec |
| CPU time | 2 hours 7 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 456.63 MB |
| Peak swap size | 6.53 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:38:22 (21440): wrapper (7.9.26016): starting
01:38:22 (21440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20_equil.pdb
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20_mdlambda.pdb
QB_A26_A20_min.pdb
QB_A26_A20_npt.pdb
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
QB_A26_A20_therm.pdb
run.bat
run.sh
01:38:23 (21440): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:38:23 (21440): 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\2\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\2\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.
01:43:24 (31860): wrapper (7.9.26016): starting
01:43:24 (31860): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
01:52:45 (36064): wrapper (7.9.26016): starting
01:52:45 (36064): 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\2\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
03:53:11 (36064): C:/Windows/system32/cmd.exe exited; CPU time 7089.125000
03:53:11 (36064): 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: 190740176 bytes.
Dumping objects ->
{1963} normal block at 0x00000244352D57E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1952} normal block at 0x00000244352D5700, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1941} normal block at 0x00000244352D5690, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1930} normal block at 0x00000244352D54D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1919} normal block at 0x00000244352D5A10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1888} normal block at 0x00000244352C0D90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1877} normal block at 0x00000244352BEEB0, 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) : {1874} normal block at 0x00000244352D6DE0, 8 bytes long.
Data: < c5D > 00 00 63 35 44 02 00 00
{1067} normal block at 0x00000244352BEF70, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{309} normal block at 0x00000244352D6C50, 8 bytes long.
Data: <Pt-5D > 50 74 2D 35 44 02 00 00
{300} normal block at 0x00000244352C2890, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000244352D62F0, 16 bytes long.
Data: <Xs-5D > 58 73 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000244352D6C00, 16 bytes long.
Data: <0s-5D > 30 73 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000244352D0200, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000244352D6110, 16 bytes long.
Data: < s-5D > 08 73 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000244352D63E0, 16 bytes long.
Data: < r-5D > E0 72 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000244352D6CA0, 16 bytes long.
Data: < r-5D > B8 72 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000244352D60C0, 16 bytes long.
Data: < r-5D > 90 72 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000244352D5930, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000244352D6430, 16 bytes long.
Data: <( ,5D > 28 0D 2C 35 44 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000244352D0080, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000244352D6070, 16 bytes long.
Data: < ,5D > 00 0D 2C 35 44 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000244352D6D40, 16 bytes long.
Data: < ,5D > D8 0C 2C 35 44 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000244352D6660, 16 bytes long.
Data: < ,5D > B0 0C 2C 35 44 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000244352D6CF0, 16 bytes long.
Data: < ,5D > 88 0C 2C 35 44 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000244352D6250, 16 bytes long.
Data: <` ,5D > 60 0C 2C 35 44 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000244352D6D90, 16 bytes long.
Data: <8 ,5D > 38 0C 2C 35 44 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000244352D02C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000244352D6980, 16 bytes long.
Data: < ,5D > 10 0C 2C 35 44 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000244352C0C10, 320 bytes long.
Data: < i-5D -5D > 80 69 2D 35 44 02 00 00 C0 02 2D 35 44 02 00 00
{279} normal block at 0x00000244352D6FC0, 16 bytes long.
Data: <pr-5D > 70 72 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000244352D67A0, 16 bytes long.
Data: <Hr-5D > 48 72 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000244352D09E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000244352D6F20, 16 bytes long.
Data: < r-5D > 20 72 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000244352D0DA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000244352D62A0, 16 bytes long.
Data: <hq-5D > 68 71 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000244352D68E0, 16 bytes long.
Data: <@q-5D > 40 71 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000244352D6BB0, 16 bytes long.
Data: < q-5D > 18 71 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000244352D6B60, 16 bytes long.
Data: < p-5D > F0 70 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000244352D67F0, 16 bytes long.
Data: < p-5D > C8 70 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000244352D6B10, 16 bytes long.
Data: < p-5D > A0 70 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000244352D6930, 16 bytes long.
Data: < Y-5D > A0 59 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000244352D59A0, 40 bytes long.
Data: <0i-5D ,5D > 30 69 2D 35 44 02 00 00 90 0D 2C 35 44 02 00 00
{265} normal block at 0x00000244352D6AC0, 16 bytes long.
Data: < p-5D > 80 70 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000244352D6F70, 16 bytes long.
Data: <Xp-5D > 58 70 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000244352D0500, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000244352D6610, 16 bytes long.
Data: <0p-5D > 30 70 2D 35 44 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000244352D7030, 992 bytes long.
Data: < f-5D -5D > 10 66 2D 35 44 02 00 00 00 05 2D 35 44 02 00 00
{97} normal block at 0x00000244352D0E00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000244352CDFD0, 16 bytes long.
Data: < +5D > A0 F7 2B 35 44 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000244352BF7A0, 40 bytes long.
Data: < ,5D -5D > D0 DF 2C 35 44 02 00 00 00 0E 2D 35 44 02 00 00
{74} normal block at 0x00000244352CDA80, 16 bytes long.
Data: < | > 80 EA 89 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000244352CDC10, 16 bytes long.
Data: <@ | > 40 E9 89 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000244352CDCB0, 16 bytes long.
Data: < W | > F8 57 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000244352CDF80, 16 bytes long.
Data: < W | > D8 57 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000244352CE250, 16 bytes long.
Data: <P | > 50 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000244352CE7A0, 16 bytes long.
Data: <0 | > 30 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000244352CDD50, 16 bytes long.
Data: < | > E0 02 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000244352CE1B0, 16 bytes long.
Data: < | > 10 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000244352CDA30, 16 bytes long.
Data: <p | > 70 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000244352CE520, 16 bytes long.
Data: < | > 18 C0 84 7C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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