Task 38584386
| Name | HIF2A_A24_A11_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND4539_1 |
| Workunit | 31546183 |
| Created | 17 Dec 2025, 14:19:10 UTC |
| Sent | 17 Dec 2025, 14:19:15 UTC |
| Report deadline | 22 Dec 2025, 14:19:15 UTC |
| Received | 17 Dec 2025, 18:15:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 332854 |
| Run time | 3 hours 36 min 45 sec |
| CPU time | 3 hours 29 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 17,077.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 432.63 MB |
| Peak swap size | 1.97 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:21:35 (30364): wrapper (7.9.26016): starting
10:21:35 (30364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11_equil.pdb
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11_mdlambda.pdb
QB_A24_A11_min.pdb
QB_A24_A11_npt.pdb
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
QB_A24_A11_therm.pdb
run.bat
run.sh
10:21:38 (30364): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:21:38 (30364): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835115} normal block at 0x000001F3789E83F0, 8 bytes long.
Data: < iz > 00 00 69 7A F3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001F37A4B2A90, 1080 bytes long.
Data: < e d > 08 65 00 00 CD CD CD CD 64 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001F3789F18F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:47:43 (31764): wrapper (7.9.26016): starting
12:47:43 (31764): 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\0\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
14:14:49 (31764): C:/Windows/system32/cmd.exe exited; CPU time 4794.281250
14:14:49 (31764): 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: 125491916 bytes.
Dumping objects ->
{1554} normal block at 0x0000016D0358C850, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1543} normal block at 0x0000016D0358C540, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x0000016D0358CAF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1521} normal block at 0x0000016D0358CA80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1510} normal block at 0x0000016D0358C9A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1479} normal block at 0x0000016D035923F0, 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) : {1466} normal block at 0x0000016D035929F0, 8 bytes long.
Data: < R m > 00 00 52 03 6D 01 00 00
{300} normal block at 0x0000016D03592CC0, 8 bytes long.
Data: < Y m > E0 1E 59 03 6D 01 00 00
{291} normal block at 0x0000016D03588C30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000016D035927C0, 16 bytes long.
Data: <(<Y m > 28 3C 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016D03593120, 16 bytes long.
Data: < <Y m > 00 3C 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016D0358DC30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000016D03592770, 16 bytes long.
Data: < ;Y m > D8 3B 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000016D035933F0, 16 bytes long.
Data: < ;Y m > B0 3B 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016D03592EA0, 16 bytes long.
Data: < ;Y m > 88 3B 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016D035933A0, 16 bytes long.
Data: <`;Y m > 60 3B 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016D0358CA10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000016D035928B0, 16 bytes long.
Data: < X m > 18 DB 58 03 6D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016D0358E7D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000016D03592E00, 16 bytes long.
Data: < X m > F0 DA 58 03 6D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016D03593030, 16 bytes long.
Data: < X m > C8 DA 58 03 6D 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000016D03593300, 16 bytes long.
Data: < X m > A0 DA 58 03 6D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016D03592C20, 16 bytes long.
Data: <x X m > 78 DA 58 03 6D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000016D03592D60, 16 bytes long.
Data: <P X m > 50 DA 58 03 6D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000016D03592810, 16 bytes long.
Data: <( X m > 28 DA 58 03 6D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016D0358DE10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000016D03592C70, 16 bytes long.
Data: < X m > 00 DA 58 03 6D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016D0358DA00, 320 bytes long.
Data: <p,Y m X m > 70 2C 59 03 6D 01 00 00 10 DE 58 03 6D 01 00 00
{270} normal block at 0x0000016D03593350, 16 bytes long.
Data: <@;Y m > 40 3B 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016D03593440, 16 bytes long.
Data: < ;Y m > 18 3B 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016D0358EAD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000016D035930D0, 16 bytes long.
Data: < :Y m > F0 3A 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016D0358E050, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000016D035925E0, 16 bytes long.
Data: <8:Y m > 38 3A 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016D03592EF0, 16 bytes long.
Data: < :Y m > 10 3A 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000016D03592FE0, 16 bytes long.
Data: < 9Y m > E8 39 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016D035932B0, 16 bytes long.
Data: < 9Y m > C0 39 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000016D03592DB0, 16 bytes long.
Data: < 9Y m > 98 39 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000016D03592A40, 16 bytes long.
Data: <p9Y m > 70 39 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000016D035929A0, 16 bytes long.
Data: <0 X m > 30 C9 58 03 6D 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000016D0358C930, 40 bytes long.
Data: < )Y m #Y m > A0 29 59 03 6D 01 00 00 F0 23 59 03 6D 01 00 00
{256} normal block at 0x0000016D03593210, 16 bytes long.
Data: <P9Y m > 50 39 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000016D03592D10, 16 bytes long.
Data: <(9Y m > 28 39 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000016D0358E530, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000016D03592950, 16 bytes long.
Data: < 9Y m > 00 39 59 03 6D 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000016D03593900, 992 bytes long.
Data: <P)Y m 0 X m > 50 29 59 03 6D 01 00 00 30 E5 58 03 6D 01 00 00
{88} normal block at 0x0000016D0358E650, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000016D035879F0, 16 bytes long.
Data: < X m > 00 C7 58 03 6D 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000016D0358C700, 40 bytes long.
Data: < yX m P X m > F0 79 58 03 6D 01 00 00 50 E6 58 03 6D 01 00 00
{65} normal block at 0x0000016D03587DB0, 16 bytes long.
Data: < > 80 EA 86 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016D03587C20, 16 bytes long.
Data: <@ > 40 E9 86 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016D035876D0, 16 bytes long.
Data: < W > F8 57 83 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016D035883F0, 16 bytes long.
Data: < W > D8 57 83 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000016D03587BD0, 16 bytes long.
Data: <P > 50 04 83 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000016D03587B80, 16 bytes long.
Data: <0 > 30 04 83 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000016D03587AE0, 16 bytes long.
Data: < > E0 02 83 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000016D03587F90, 16 bytes long.
Data: < > 10 04 83 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000016D035883A0, 16 bytes long.
Data: <p > 70 04 83 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000016D03587E50, 16 bytes long.
Data: < > 18 C0 81 90 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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