Task 38583458
| Name | HIF2A_A03_A42_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND4875_1 |
| Workunit | 31547257 |
| Created | 14 Dec 2025, 5:50:12 UTC |
| Sent | 14 Dec 2025, 5:50:15 UTC |
| Report deadline | 19 Dec 2025, 5:50:15 UTC |
| Received | 14 Dec 2025, 19:03:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631182 |
| Run time | 2 hours 16 min 51 sec |
| CPU time | 2 hours 12 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,332.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 477.07 MB |
| Peak swap size | 5.04 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:52:24 (27616): wrapper (7.9.26016): starting
18:52:24 (27616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A42_0.pdb
QB_A03_A42_0.xml
QB_A03_A42_equil.pdb
QB_A03_A42.inpcrd
QB_A03_A42_input.yaml
QB_A03_A42_mdlambda.pdb
QB_A03_A42_min.pdb
QB_A03_A42_npt.pdb
QB_A03_A42.pdb
QB_A03_A42.prmtop
QB_A03_A42_sys.xml
QB_A03_A42_therm.pdb
run.bat
run.sh
18:52:25 (27616): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:52:25 (27616): 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.
06:31:24 (3204): wrapper (7.9.26016): starting
06:31:24 (3204): 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\5\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
08:01:23 (3204): C:/Windows/system32/cmd.exe exited; CPU time 5246.640625
08:01:23 (3204): 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: 115914934 bytes.
Dumping objects ->
{1934} normal block at 0x000001E8810C5870, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1923} normal block at 0x000001E8810C5720, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1912} normal block at 0x000001E8810C55D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1901} normal block at 0x000001E8810C5560, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1890} normal block at 0x000001E8810C59C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1859} normal block at 0x000001E8810C7090, 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) : {1846} normal block at 0x000001E8810C6030, 8 bytes long.
Data: < ; > 00 00 3B 81 E8 01 00 00
{306} normal block at 0x000001E8810C6DA0, 8 bytes long.
Data: <`u > 60 75 0C 81 E8 01 00 00
{297} normal block at 0x000001E8810B2A30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001E8810C6300, 16 bytes long.
Data: <ht > 68 74 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E8810C60D0, 16 bytes long.
Data: <@t > 40 74 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E8810C1DB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001E8810C62B0, 16 bytes long.
Data: < t > 18 74 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E8810C6620, 16 bytes long.
Data: < s > F0 73 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E8810C5FE0, 16 bytes long.
Data: < s > C8 73 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E8810C6260, 16 bytes long.
Data: < s > A0 73 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E8810C56B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001E8810C6210, 16 bytes long.
Data: < ] > C8 5D 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E8810C1750, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001E8810C6CB0, 16 bytes long.
Data: < ] > A0 5D 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E8810C5F90, 16 bytes long.
Data: <x] > 78 5D 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E8810C66C0, 16 bytes long.
Data: <P] > 50 5D 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E8810C6C10, 16 bytes long.
Data: <(] > 28 5D 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E8810C6080, 16 bytes long.
Data: < ] > 00 5D 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E8810C6120, 16 bytes long.
Data: < \ > D8 5C 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E8810C1D50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001E8810C6800, 16 bytes long.
Data: < \ > B0 5C 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E8810C5CB0, 320 bytes long.
Data: < h P > 00 68 0C 81 E8 01 00 00 50 1D 0C 81 E8 01 00 00
{276} normal block at 0x000001E8810C69E0, 16 bytes long.
Data: < s > 80 73 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E8810C67B0, 16 bytes long.
Data: <Xs > 58 73 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E8810C1FF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001E8810C6940, 16 bytes long.
Data: <0s > 30 73 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E8810C1CF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001E8810C6A80, 16 bytes long.
Data: <xr > 78 72 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E8810C5F40, 16 bytes long.
Data: <Pr > 50 72 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E8810C6490, 16 bytes long.
Data: <(r > 28 72 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E8810C68F0, 16 bytes long.
Data: < r > 00 72 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E8810C6A30, 16 bytes long.
Data: < q > D8 71 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E8810C6760, 16 bytes long.
Data: < q > B0 71 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E8810C6C60, 16 bytes long.
Data: <PY > 50 59 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E8810C5950, 40 bytes long.
Data: <`l p > 60 6C 0C 81 E8 01 00 00 90 70 0C 81 E8 01 00 00
{262} normal block at 0x000001E8810C6DF0, 16 bytes long.
Data: < q > 90 71 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E8810C5EF0, 16 bytes long.
Data: <hq > 68 71 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E8810C1F30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001E8810C5EA0, 16 bytes long.
Data: <@q > 40 71 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E8810C7140, 992 bytes long.
Data: < ^ 0 > A0 5E 0C 81 E8 01 00 00 30 1F 0C 81 E8 01 00 00
{94} normal block at 0x000001E8810C1C90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001E8810BE3B0, 16 bytes long.
Data: < T > F0 54 0C 81 E8 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001E8810C54F0, 40 bytes long.
Data: < > B0 E3 0B 81 E8 01 00 00 90 1C 0C 81 E8 01 00 00
{71} normal block at 0x000001E8810BE770, 16 bytes long.
Data: < fu > 80 EA 66 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E8810BDB40, 16 bytes long.
Data: <@ fu > 40 E9 66 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E8810BDAF0, 16 bytes long.
Data: < Wcu > F8 57 63 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E8810BDA50, 16 bytes long.
Data: < Wcu > D8 57 63 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E8810BDE10, 16 bytes long.
Data: <P cu > 50 04 63 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E8810BE540, 16 bytes long.
Data: <0 cu > 30 04 63 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E8810BDCD0, 16 bytes long.
Data: < cu > E0 02 63 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E8810BE720, 16 bytes long.
Data: < cu > 10 04 63 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E8810BDF50, 16 bytes long.
Data: <p cu > 70 04 63 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E8810BE400, 16 bytes long.
Data: < au > 18 C0 61 75 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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