Task 38581955
| Name | HIF2A_A24_A13_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND2436_0 |
| Workunit | 31546340 |
| Created | 12 Dec 2025, 17:57:41 UTC |
| Sent | 12 Dec 2025, 17:57:49 UTC |
| Report deadline | 17 Dec 2025, 17:57:49 UTC |
| Received | 13 Dec 2025, 12:34:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 578189 |
| Run time | 4 hours 48 min 41 sec |
| CPU time | 4 hours 21 min 53 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,172.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 459.55 MB |
| Peak swap size | 6.48 GB |
| Peak disk usage | 4.38 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:27:25 (91448): wrapper (7.9.26016): starting
01:27:25 (91448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A13_0.pdb
QB_A24_A13_0.xml
QB_A24_A13_equil.pdb
QB_A24_A13.inpcrd
QB_A24_A13_input.yaml
QB_A24_A13_mdlambda.pdb
QB_A24_A13_min.pdb
QB_A24_A13_npt.pdb
QB_A24_A13.pdb
QB_A24_A13.prmtop
QB_A24_A13_sys.xml
QB_A24_A13_therm.pdb
run.bat
run.sh
01:27:27 (91448): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:27:27 (91448): 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 'D:\ProgramData\BOINC\slots\2\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 'D:\ProgramData\BOINC\slots\2\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) : {3835262} normal block at 0x00000277945DFE80, 8 bytes long.
Data: < Z w > 00 00 5A 94 77 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000027796201AF0, 1080 bytes long.
Data: < > B8 AF 01 00 CD CD CD CD A0 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000277945E1A10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:10:21 (109716): wrapper (7.9.26016): starting
05:10:21 (109716): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x0000014D5738EFE0, 8 bytes long.
Data: < 2WM > 00 00 32 57 4D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848633} normal block at 0x0000014D58FB9F90, 1080 bytes long.
Data: < > A8 AE 01 00 CD CD CD CD AC 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000014D57391190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:26:29 (114088): wrapper (7.9.26016): starting
06:26:29 (114088): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\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
06:34:31 (114088): C:/Windows/system32/cmd.exe exited; CPU time 390.703125
06:34:31 (114088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 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: 9229829 bytes.
Dumping objects ->
{3850034} normal block at 0x00000295309016E0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3850023} normal block at 0x0000029530901130, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3850012} normal block at 0x0000029530901DE0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850001} normal block at 0x0000029530901AD0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3849990} normal block at 0x0000029530901440, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3849959} normal block at 0x00000295309ED500, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3849948} normal block at 0x000002952EEDCF90, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x000002952EEACEE0, 8 bytes long.
Data: < æ.• > 00 00 E6 2E 95 02 00 00
{3849277} normal block at 0x000002952EEDD710, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848634} normal block at 0x000002952EEAD480, 8 bytes long.
Data: <°é¤0• > B0 E9 A4 30 95 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002952EEB1660, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002952EEB26E0, 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 0x000002952EEA73F0, 16 bytes long.
Data: <x@ë.• > 78 40 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002952EEA73A0, 16 bytes long.
Data: <P@ë.• > 50 40 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002952EEAE830, 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 0x000002952EEA7350, 16 bytes long.
Data: <(@ë.• > 28 40 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002952EEA7260, 16 bytes long.
Data: < @ë.• > 00 40 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002952EEA6EF0, 16 bytes long.
Data: <Ø?ë.• > D8 3F EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002952EEA7210, 16 bytes long.
Data: <°?ë.• > B0 3F EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002952EEABF90, 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 0x000002952EEA7530, 16 bytes long.
Data: <x&ë.• > 78 26 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002952EEAED10, 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 0x000002952EEA7DF0, 16 bytes long.
Data: <P&ë.• > 50 26 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002952EEA7D50, 16 bytes long.
Data: <(&ë.• > 28 26 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002952EEA74E0, 16 bytes long.
Data: < &ë.• > 00 26 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002952EEA7D00, 16 bytes long.
Data: <Ø%ë.• > D8 25 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002952EEAD430, 16 bytes long.
Data: <°%ë.• > B0 25 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002952EEAD3E0, 16 bytes long.
Data: < %ë.• > 88 25 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002952EEAE7D0, 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 0x000002952EEAD390, 16 bytes long.
Data: <`%ë.• > 60 25 EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002952EEB2560, 320 bytes long.
Data: < Óê.• Ðçê.• > 90 D3 EA 2E 95 02 00 00 D0 E7 EA 2E 95 02 00 00
{271} normal block at 0x000002952EEAD340, 16 bytes long.
Data: < ?ë.• > 90 3F EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002952EEAD2F0, 16 bytes long.
Data: <h?ë.• > 68 3F EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002952EEAE1D0, 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 0x000002952EEAD2A0, 16 bytes long.
Data: <@?ë.• > 40 3F EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002952EEAED70, 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 0x000002952EEAD0C0, 16 bytes long.
Data: < >ë.• > 88 3E EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002952EEAD070, 16 bytes long.
Data: <`>ë.• > 60 3E EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002952EEAD020, 16 bytes long.
Data: <8>ë.• > 38 3E EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002952EEAD250, 16 bytes long.
Data: < >ë.• > 10 3E EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002952EEACF80, 16 bytes long.
Data: <è=ë.• > E8 3D EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002952EEAD520, 16 bytes long.
Data: <À=ë.• > C0 3D EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002952EEACFD0, 16 bytes long.
Data: < ¼ê.• > 80 BC EA 2E 95 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002952EEABC80, 40 bytes long.
Data: <ÐÏê.• Õž0• > D0 CF EA 2E 95 02 00 00 00 D5 9E 30 95 02 00 00
{257} normal block at 0x000002952EEACDF0, 16 bytes long.
Data: < =ë.• > A0 3D EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002952EEAD110, 16 bytes long.
Data: <x=ë.• > 78 3D EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002952EEAE470, 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 0x000002952EEAD4D0, 16 bytes long.
Data: <P=ë.• > 50 3D EB 2E 95 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002952EEB3D50, 992 bytes long.
Data: <ÐÔê.• päê.• > D0 D4 EA 2E 95 02 00 00 70 E4 EA 2E 95 02 00 00
{89} normal block at 0x000002952EEAEA10, 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 0x000002952EEA76C0, 16 bytes long.
Data: < Ãê.• > 80 C3 EA 2E 95 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000002952EEAC380, 40 bytes long.
Data: <Àvê.• êê.• > C0 76 EA 2E 95 02 00 00 10 EA EA 2E 95 02 00 00
{66} normal block at 0x000002952EEA79E0, 16 bytes long.
Data: < ê?dö > 80 EA 3F 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002952EEA7990, 16 bytes long.
Data: <@é?dö > 40 E9 3F 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002952EEA7940, 16 bytes long.
Data: <øW<dö > F8 57 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002952EEA7C10, 16 bytes long.
Data: <ØW<dö > D8 57 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002952EEA78F0, 16 bytes long.
Data: <P <dö > 50 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002952EEA7670, 16 bytes long.
Data: <0 <dö > 30 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002952EEA7800, 16 bytes long.
Data: <à <dö > E0 02 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002952EEA77B0, 16 bytes long.
Data: < <dö > 10 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002952EEA7170, 16 bytes long.
Data: <p <dö > 70 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002952EEA72B0, 16 bytes long.
Data: < À:dö > 18 C0 3A 64 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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