Task 38584393
| Name | HIF2A_A10_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND9037_1 |
| Workunit | 31546221 |
| Created | 17 Dec 2025, 15:27:57 UTC |
| Sent | 17 Dec 2025, 15:28:01 UTC |
| Report deadline | 22 Dec 2025, 15:28:01 UTC |
| Received | 17 Dec 2025, 20:16:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 639639 |
| Run time | 4 hours 39 min 19 sec |
| CPU time | 4 hours 39 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,444.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 437.50 MB |
| Peak swap size | 4.89 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:40:17 (13116): wrapper (7.9.26016): starting
10:40:17 (13116): 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
10:40:19 (13116): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:40:19 (13116): 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\0\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\0\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
15:15:51 (13116): C:/Windows/system32/cmd.exe exited; CPU time 16759.109375
15:15:51 (13116): 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: 238222805 bytes.
Dumping objects ->
{3835190} normal block at 0x000001FBED650840, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835179} normal block at 0x000001FBED650FB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835168} normal block at 0x000001FBED650A00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835157} normal block at 0x000001FBED651170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835146} normal block at 0x000001FBED650DF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835115} normal block at 0x000001FBED744010, 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) : {3835102} normal block at 0x000001FBEBB97050, 8 bytes long.
Data: < ¶ëû > 00 00 B6 EB FB 01 00 00
{3833951} normal block at 0x000001FBEBB97820, 8 bytes long.
Data: < ºëû > 80 16 BA EB FB 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001FBEBBA0B40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FBEBB8A770, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001FBEBBA2940, 16 bytes long.
Data: <ÈBºëû > C8 42 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FBEBBA2620, 16 bytes long.
Data: < Bºëû > A0 42 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FBEBB9D2D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001FBEBBA1BD0, 16 bytes long.
Data: <xBºëû > 78 42 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FBEBBA26C0, 16 bytes long.
Data: <PBºëû > 50 42 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FBEBBA2530, 16 bytes long.
Data: <(Bºëû > 28 42 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FBEBBA1CC0, 16 bytes long.
Data: < Bºëû > 00 42 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FBEBB9C3E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001FBEBBA2260, 16 bytes long.
Data: <È[¸ëû > C8 5B B8 EB FB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FBEBB9D630, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001FBEBBA2210, 16 bytes long.
Data: < [¸ëû > A0 5B B8 EB FB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FBEBBA24E0, 16 bytes long.
Data: <x[¸ëû > 78 5B B8 EB FB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FBEBBA28F0, 16 bytes long.
Data: <P[¸ëû > 50 5B B8 EB FB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FBEBBA2300, 16 bytes long.
Data: <([¸ëû > 28 5B B8 EB FB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FBEBBA27B0, 16 bytes long.
Data: < [¸ëû > 00 5B B8 EB FB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FBEBBA2080, 16 bytes long.
Data: <ØZ¸ëû > D8 5A B8 EB FB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FBEBB9D150, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001FBEBBA2120, 16 bytes long.
Data: <°Z¸ëû > B0 5A B8 EB FB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FBEBB85AB0, 320 bytes long.
Data: < !ºëû Pѹëû > 20 21 BA EB FB 01 00 00 50 D1 B9 EB FB 01 00 00
{271} normal block at 0x000001FBEBBA2030, 16 bytes long.
Data: <àAºëû > E0 41 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FBEBBA25D0, 16 bytes long.
Data: <¸Aºëû > B8 41 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FBEBB9D750, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001FBEBBA1EA0, 16 bytes long.
Data: < Aºëû > 90 41 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FBEBB9D570, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001FBEBBA1FE0, 16 bytes long.
Data: <Ø@ºëû > D8 40 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FBEBBA20D0, 16 bytes long.
Data: <°@ºëû > B0 40 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FBEBBA21C0, 16 bytes long.
Data: < @ºëû > 88 40 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FBEBBA28A0, 16 bytes long.
Data: <`@ºëû > 60 40 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FBEBBA2170, 16 bytes long.
Data: <8@ºëû > 38 40 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FBEBBA1E00, 16 bytes long.
Data: < @ºëû > 10 40 BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FBEBBA23A0, 16 bytes long.
Data: < ¹ëû > 90 C2 B9 EB FB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FBEBB9C290, 40 bytes long.
Data: < #ºëû @tíû > A0 23 BA EB FB 01 00 00 10 40 74 ED FB 01 00 00
{257} normal block at 0x000001FBEBBA1DB0, 16 bytes long.
Data: <ð?ºëû > F0 3F BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FBEBBA23F0, 16 bytes long.
Data: <È?ºëû > C8 3F BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001FBEBB9D690, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001FBEBBA2580, 16 bytes long.
Data: < ?ºëû > A0 3F BA EB FB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001FBEBBA3FA0, 992 bytes long.
Data: < %ºëû Ö¹ëû > 80 25 BA EB FB 01 00 00 90 D6 B9 EB FB 01 00 00
{89} normal block at 0x000001FBEBB9D1B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001FBEBB971E0, 16 bytes long.
Data: <°Á¹ëû > B0 C1 B9 EB FB 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001FBEBB9C1B0, 40 bytes long.
Data: <àq¹ëû °Ñ¹ëû > E0 71 B9 EB FB 01 00 00 B0 D1 B9 EB FB 01 00 00
{66} normal block at 0x000001FBEBB97F50, 16 bytes long.
Data: < êô ÷ > 80 EA F4 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FBEBB97780, 16 bytes long.
Data: <@éô ÷ > 40 E9 F4 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FBEBB97EB0, 16 bytes long.
Data: <øWñ ÷ > F8 57 F1 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FBEBB976E0, 16 bytes long.
Data: <ØWñ ÷ > D8 57 F1 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FBEBB97910, 16 bytes long.
Data: <P ñ ÷ > 50 04 F1 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FBEBB97960, 16 bytes long.
Data: <0 ñ ÷ > 30 04 F1 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FBEBB97AF0, 16 bytes long.
Data: <à ñ ÷ > E0 02 F1 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FBEBB97F00, 16 bytes long.
Data: < ñ ÷ > 10 04 F1 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001FBEBB97CD0, 16 bytes long.
Data: <p ñ ÷ > 70 04 F1 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001FBEBB972D0, 16 bytes long.
Data: < Àï ÷ > 18 C0 EF 99 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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