Task 38582985
| Name | HIF2A_A10_A38_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0252_0 |
| Workunit | 31547200 |
| Created | 13 Dec 2025, 16:27:30 UTC |
| Sent | 13 Dec 2025, 16:27:41 UTC |
| Report deadline | 18 Dec 2025, 16:27:41 UTC |
| Received | 13 Dec 2025, 19:47:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 580989 |
| Run time | 3 hours 7 min 21 sec |
| CPU time | 3 hours 7 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 24,125.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 513.69 MB |
| Peak swap size | 12.56 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:28:58 (42200): wrapper (7.9.26016): starting
17:28:58 (42200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A38_0.pdb
QB_A10_A38_0.xml
QB_A10_A38_equil.pdb
QB_A10_A38.inpcrd
QB_A10_A38_input.yaml
QB_A10_A38_mdlambda.pdb
QB_A10_A38_min.pdb
QB_A10_A38_npt.pdb
QB_A10_A38.pdb
QB_A10_A38.prmtop
QB_A10_A38_sys.xml
QB_A10_A38_therm.pdb
run.bat
run.sh
17:28:59 (42200): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:28:59 (42200): 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\43\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\43\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.
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
20:47:26 (42200): C:/Windows/system32/cmd.exe exited; CPU time 11241.515625
20:47:26 (42200): 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: 161703237 bytes.
Dumping objects ->
{3835241} normal block at 0x0000020CD78F1640, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x0000020CD78F0920, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835219} normal block at 0x0000020CD78F0AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835208} normal block at 0x0000020CD78F1100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835197} normal block at 0x0000020CD78F1330, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835166} normal block at 0x0000020CD799B140, 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) : {3835152} normal block at 0x0000020CD5C36440, 8 bytes long.
Data: < v× > 00 00 76 D7 0C 02 00 00
{3833957} normal block at 0x0000020CD5C363F0, 8 bytes long.
Data: <°l¨× > B0 6C A8 D7 0C 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020CD5C41000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020CD5C2B260, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000020CD5C42900, 16 bytes long.
Data: <(7ÄÕ > 28 37 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020CD5C42810, 16 bytes long.
Data: < 7ÄÕ > 00 37 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020CD5C3CE20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000020CD5C42310, 16 bytes long.
Data: <Ø6ÄÕ > D8 36 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020CD5C42270, 16 bytes long.
Data: <°6ÄÕ > B0 36 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020CD5C42220, 16 bytes long.
Data: < 6ÄÕ > 88 36 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020CD5C421D0, 16 bytes long.
Data: <`6ÄÕ > 60 36 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020CD5C3B670, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000020CD5C42630, 16 bytes long.
Data: <Ø ÄÕ > D8 1E C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020CD5C3D000, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000020CD5C42180, 16 bytes long.
Data: <° ÄÕ > B0 1E C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020CD5C427C0, 16 bytes long.
Data: < ÄÕ > 88 1E C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020CD5C42F90, 16 bytes long.
Data: <` ÄÕ > 60 1E C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020CD5C42040, 16 bytes long.
Data: <8 ÄÕ > 38 1E C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020CD5C425E0, 16 bytes long.
Data: < ÄÕ > 10 1E C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020CD5C42A90, 16 bytes long.
Data: <è ÄÕ > E8 1D C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020CD5C3D660, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000020CD5C42130, 16 bytes long.
Data: <À ÄÕ > C0 1D C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020CD5C41DC0, 320 bytes long.
Data: <0!ÄÕ `ÖÃÕ > 30 21 C4 D5 0C 02 00 00 60 D6 C3 D5 0C 02 00 00
{274} normal block at 0x0000020CD5C42B80, 16 bytes long.
Data: <@6ÄÕ > 40 36 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020CD5C42590, 16 bytes long.
Data: < 6ÄÕ > 18 36 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020CD5C3D240, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000020CD5C42F40, 16 bytes long.
Data: <ð5ÄÕ > F0 35 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020CD5C3D960, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000020CD5C42EA0, 16 bytes long.
Data: <85ÄÕ > 38 35 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020CD5C428B0, 16 bytes long.
Data: < 5ÄÕ > 10 35 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020CD5C42540, 16 bytes long.
Data: <è4ÄÕ > E8 34 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020CD5C42E50, 16 bytes long.
Data: <À4ÄÕ > C0 34 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020CD5C429F0, 16 bytes long.
Data: < 4ÄÕ > 98 34 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020CD5C424F0, 16 bytes long.
Data: <p4ÄÕ > 70 34 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020CD5C42770, 16 bytes long.
Data: <гÃÕ > D0 B3 C3 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020CD5C3B3D0, 40 bytes long.
Data: <p'ÄÕ @± × > 70 27 C4 D5 0C 02 00 00 40 B1 99 D7 0C 02 00 00
{260} normal block at 0x0000020CD5C42400, 16 bytes long.
Data: <P4ÄÕ > 50 34 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020CD5C42860, 16 bytes long.
Data: <(4ÄÕ > 28 34 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020CD5C3D480, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000020CD5C42C20, 16 bytes long.
Data: < 4ÄÕ > 00 34 C4 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020CD5C43400, 992 bytes long.
Data: < ,ÄÕ ÔÃÕ > 20 2C C4 D5 0C 02 00 00 80 D4 C3 D5 0C 02 00 00
{92} normal block at 0x0000020CD5C3CD60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000020CD5C36C60, 16 bytes long.
Data: <ð²ÃÕ > F0 B2 C3 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000020CD5C3B2F0, 40 bytes long.
Data: <`lÃÕ `ÍÃÕ > 60 6C C3 D5 0C 02 00 00 60 CD C3 D5 0C 02 00 00
{69} normal block at 0x0000020CD5C365D0, 16 bytes long.
Data: < ê\øö > 80 EA 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020CD5C36C10, 16 bytes long.
Data: <@é\øö > 40 E9 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020CD5C36D00, 16 bytes long.
Data: <øWYøö > F8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020CD5C36620, 16 bytes long.
Data: <ØWYøö > D8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020CD5C36E90, 16 bytes long.
Data: <P Yøö > 50 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020CD5C372F0, 16 bytes long.
Data: <0 Yøö > 30 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020CD5C36800, 16 bytes long.
Data: <à Yøö > E0 02 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020CD5C370C0, 16 bytes long.
Data: < Yøö > 10 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020CD5C36670, 16 bytes long.
Data: <p Yøö > 70 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020CD5C36E40, 16 bytes long.
Data: < ÀWøö > 18 C0 57 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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