Task 38581427
| Name | HIF2A_A21_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND9942_0 |
| Workunit | 31545950 |
| Created | 12 Dec 2025, 10:47:54 UTC |
| Sent | 12 Dec 2025, 10:48:07 UTC |
| Report deadline | 17 Dec 2025, 10:48:07 UTC |
| Received | 13 Dec 2025, 2:38:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 626120 |
| Run time | 4 hours 16 min 40 sec |
| CPU time | 3 hours 37 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 469.38 MB |
| Peak swap size | 6.49 GB |
| Peak disk usage | 2.94 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:20:57 (4048): wrapper (7.9.26016): starting
16:20:57 (4048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
16:20:58 (4048): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:20:58 (4048): 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\17\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\17\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
20:36:51 (4048): C:/Windows/system32/cmd.exe exited; CPU time 13030.375000
20:36:51 (4048): 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: 96169239 bytes.
Dumping objects ->
{3835515} normal block at 0x0000021FDAD4AF60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835504} normal block at 0x0000021FD8FB4660, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835493} normal block at 0x0000021FD8FB45F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835482} normal block at 0x0000021FD8FB4B30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835471} normal block at 0x0000021FD8FB4A50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835440} normal block at 0x0000021FDAD349C0, 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) : {3835426} normal block at 0x0000021FD8FAD010, 8 bytes long.
Data: < ôØ > 00 00 F4 D8 1F 02 00 00
{3833957} normal block at 0x0000021FD8FAD380, 8 bytes long.
Data: < FÙÚ > 20 46 D9 DA 1F 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021FD8FA1460, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021FD8FA2310, 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 0x0000021FD8FB5B40, 16 bytes long.
Data: <xdûØ > 78 64 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021FD8FB60E0, 16 bytes long.
Data: <PdûØ > 50 64 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021FD8FB14A0, 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 0x0000021FD8FB6090, 16 bytes long.
Data: <(dûØ > 28 64 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021FD8FB5320, 16 bytes long.
Data: < dûØ > 00 64 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021FD8FB58C0, 16 bytes long.
Data: <ØcûØ > D8 63 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021FD8FB5730, 16 bytes long.
Data: <°cûØ > B0 63 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021FD8FB4900, 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 0x0000021FD8FB5C80, 16 bytes long.
Data: <زùØ > D8 B2 F9 D8 1F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021FD8FB0C00, 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 0x0000021FD8FB5E10, 16 bytes long.
Data: <°²ùØ > B0 B2 F9 D8 1F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021FD8FB56E0, 16 bytes long.
Data: < ²ùØ > 88 B2 F9 D8 1F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021FD8FB5C30, 16 bytes long.
Data: <`²ùØ > 60 B2 F9 D8 1F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021FD8FB5AF0, 16 bytes long.
Data: <8²ùØ > 38 B2 F9 D8 1F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021FD8FB5B90, 16 bytes long.
Data: < ²ùØ > 10 B2 F9 D8 1F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021FD8FB6040, 16 bytes long.
Data: <è±ùØ > E8 B1 F9 D8 1F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021FD8FB06C0, 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 0x0000021FD8FB5280, 16 bytes long.
Data: <À±ùØ > C0 B1 F9 D8 1F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021FD8F9B1C0, 320 bytes long.
Data: < RûØ À ûØ > 80 52 FB D8 1F 02 00 00 C0 06 FB D8 1F 02 00 00
{274} normal block at 0x0000021FD8FB5BE0, 16 bytes long.
Data: < cûØ > 90 63 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021FD8FB5AA0, 16 bytes long.
Data: <hcûØ > 68 63 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021FD8FB1080, 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 0x0000021FD8FB5EB0, 16 bytes long.
Data: <@cûØ > 40 63 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021FD8FB0900, 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 0x0000021FD8FB5550, 16 bytes long.
Data: < bûØ > 88 62 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021FD8FB5FF0, 16 bytes long.
Data: <`bûØ > 60 62 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021FD8FB5370, 16 bytes long.
Data: <8bûØ > 38 62 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021FD8FB5870, 16 bytes long.
Data: < bûØ > 10 62 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021FD8FB51E0, 16 bytes long.
Data: <èaûØ > E8 61 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021FD8FB5D70, 16 bytes long.
Data: <ÀaûØ > C0 61 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021FD8FB5500, 16 bytes long.
Data: <@GûØ > 40 47 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021FD8FB4740, 40 bytes long.
Data: < UûØ ÀIÓÚ > 00 55 FB D8 1F 02 00 00 C0 49 D3 DA 1F 02 00 00
{260} normal block at 0x0000021FD8FB5230, 16 bytes long.
Data: < aûØ > A0 61 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021FD8FB54B0, 16 bytes long.
Data: <xaûØ > 78 61 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021FD8FB0840, 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 0x0000021FD8FB5E60, 16 bytes long.
Data: <PaûØ > 50 61 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021FD8FB6150, 992 bytes long.
Data: <`^ûØ @ ûØ > 60 5E FB D8 1F 02 00 00 40 08 FB D8 1F 02 00 00
{92} normal block at 0x0000021FD8FB0AE0, 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 0x0000021FD8FADCE0, 16 bytes long.
Data: < ûØ > 90 05 FB D8 1F 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000021FD8FB0590, 40 bytes long.
Data: <àÜúØ à ûØ > E0 DC FA D8 1F 02 00 00 E0 0A FB D8 1F 02 00 00
{69} normal block at 0x0000021FD8FADBF0, 16 bytes long.
Data: < ê} ö > 80 EA 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021FD8FACED0, 16 bytes long.
Data: <@é} ö > 40 E9 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021FD8FAD4C0, 16 bytes long.
Data: <øWz ö > F8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021FD8FAD330, 16 bytes long.
Data: <ØWz ö > D8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021FD8FAD650, 16 bytes long.
Data: <P z ö > 50 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021FD8FAD7E0, 16 bytes long.
Data: <0 z ö > 30 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021FD8FAD2E0, 16 bytes long.
Data: <à z ö > E0 02 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021FD8FAD9C0, 16 bytes long.
Data: < z ö > 10 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021FD8FADB00, 16 bytes long.
Data: <p z ö > 70 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021FD8FAD290, 16 bytes long.
Data: < Àx ö > 18 C0 78 06 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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