Task 38582474
| Name | HIF2A_A33_A02_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND4549_0 |
| Workunit | 31546783 |
| Created | 13 Dec 2025, 5:40:29 UTC |
| Sent | 13 Dec 2025, 5:40:32 UTC |
| Report deadline | 18 Dec 2025, 5:40:32 UTC |
| Received | 13 Dec 2025, 17:40:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 639244 |
| Run time | 2 hours 35 min 48 sec |
| CPU time | 2 hours 29 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,256.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 475.20 MB |
| Peak swap size | 6.44 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:41:47 (11288): wrapper (7.9.26016): starting
23:41:47 (11288): 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
23:41:48 (11288): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:41:48 (11288): 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\4\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\4\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.
09:42:10 (27404): wrapper (7.9.26016): starting
09:42:10 (27404): 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\4\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
11:40:03 (27404): C:/Windows/system32/cmd.exe exited; CPU time 6988.531250
11:40:03 (27404): 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: 159562846 bytes.
Dumping objects ->
{1916} normal block at 0x000002063AAE53A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1905} normal block at 0x000002063AAE4E60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1894} normal block at 0x000002063AAE4D10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1883} normal block at 0x000002063AAE5100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1872} normal block at 0x000002063AAE5090, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1841} normal block at 0x000002063AACF410, 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) : {1828} normal block at 0x000002063AAE6780, 8 bytes long.
Data: < : > 00 00 FA 3A 06 02 00 00
{305} normal block at 0x000002063AAE5A60, 8 bytes long.
Data: < m : > 00 6D AE 3A 06 02 00 00
{296} normal block at 0x000002063AAD25C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002063AAE5BF0, 16 bytes long.
Data: < l : > 08 6C AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002063AAE5EC0, 16 bytes long.
Data: < k : > E0 6B AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002063AADFE70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002063AAE5A10, 16 bytes long.
Data: < k : > B8 6B AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002063AAE5B00, 16 bytes long.
Data: < k : > 90 6B AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002063AAE6730, 16 bytes long.
Data: <hk : > 68 6B AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002063AAE62D0, 16 bytes long.
Data: <@k : > 40 6B AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002063AAE5020, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002063AAE59C0, 16 bytes long.
Data: < : > 88 EF AC 3A 06 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002063AADF630, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002063AAE5BA0, 16 bytes long.
Data: <` : > 60 EF AC 3A 06 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002063AAE6640, 16 bytes long.
Data: <8 : > 38 EF AC 3A 06 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002063AAE5E70, 16 bytes long.
Data: < : > 10 EF AC 3A 06 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002063AAE5970, 16 bytes long.
Data: < : > E8 EE AC 3A 06 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002063AAE6370, 16 bytes long.
Data: < : > C0 EE AC 3A 06 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002063AAE5B50, 16 bytes long.
Data: < : > 98 EE AC 3A 06 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002063AADFED0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002063AAE65F0, 16 bytes long.
Data: <p : > 70 EE AC 3A 06 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002063AACEE70, 320 bytes long.
Data: < e : : > F0 65 AE 3A 06 02 00 00 D0 FE AD 3A 06 02 00 00
{275} normal block at 0x000002063AAE6870, 16 bytes long.
Data: < k : > 20 6B AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002063AAE60A0, 16 bytes long.
Data: < j : > F8 6A AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002063AAE0470, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002063AAE6050, 16 bytes long.
Data: < j : > D0 6A AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002063AADFDB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002063AAE6320, 16 bytes long.
Data: < j : > 18 6A AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002063AAE5C90, 16 bytes long.
Data: < i : > F0 69 AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002063AAE6820, 16 bytes long.
Data: < i : > C8 69 AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002063AAE6410, 16 bytes long.
Data: < i : > A0 69 AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002063AAE5E20, 16 bytes long.
Data: <xi : > 78 69 AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002063AAE60F0, 16 bytes long.
Data: <Pi : > 50 69 AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002063AAE5DD0, 16 bytes long.
Data: < T : > 10 54 AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002063AAE5410, 40 bytes long.
Data: < ] : : > D0 5D AE 3A 06 02 00 00 10 F4 AC 3A 06 02 00 00
{261} normal block at 0x000002063AAE5D80, 16 bytes long.
Data: <0i : > 30 69 AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002063AAE5920, 16 bytes long.
Data: < i : > 08 69 AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002063AADFF30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002063AAE6690, 16 bytes long.
Data: < h : > E0 68 AE 3A 06 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002063AAE68E0, 992 bytes long.
Data: < f : 0 : > 90 66 AE 3A 06 02 00 00 30 FF AD 3A 06 02 00 00
{93} normal block at 0x000002063AADFE10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002063AADE180, 16 bytes long.
Data: <@ : > 40 C2 AC 3A 06 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002063AACC240, 40 bytes long.
Data: < : : > 80 E1 AD 3A 06 02 00 00 10 FE AD 3A 06 02 00 00
{70} normal block at 0x000002063AADD5F0, 16 bytes long.
Data: < q > 80 EA 8D 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002063AADD8C0, 16 bytes long.
Data: <@ q > 40 E9 8D 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002063AADD870, 16 bytes long.
Data: < W q > F8 57 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002063AADDBE0, 16 bytes long.
Data: < W q > D8 57 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002063AADD5A0, 16 bytes long.
Data: <P q > 50 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002063AADDD20, 16 bytes long.
Data: <0 q > 30 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002063AADDA50, 16 bytes long.
Data: < q > E0 02 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002063AADDF00, 16 bytes long.
Data: < q > 10 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002063AADDFA0, 16 bytes long.
Data: <p q > 70 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002063AADE130, 16 bytes long.
Data: < q > 18 C0 88 71 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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