Task 38582250

Name HIF2A_A24_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND1271_0
Workunit 31546588
Created 13 Dec 2025, 0:13:57 UTC
Sent 13 Dec 2025, 0:14:00 UTC
Report deadline 18 Dec 2025, 0:14:00 UTC
Received 13 Dec 2025, 7:26:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615763
Run time 6 hours 12 min 57 sec
CPU time 6 hours 12 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,254.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.49 MB
Peak swap size 6.63 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:16:28 (9964): wrapper (7.9.26016): starting
16:16:28 (9964): 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
16:16:30 (9964): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:16:30 (9964): 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\9\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\9\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
23:25:11 (9964): C:/Windows/system32/cmd.exe exited; CPU time 22377.671875
23:25:11 (9964): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 348353511 bytes.
Dumping objects ->
{3835333} normal block at 0x0000021D1F0E86A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x0000021D1D4B4860, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000021D1D4B4B70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x0000021D1D4B47F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000021D1D4B4780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x0000021D1F0F9900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000021D1D4DB320, 235 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) : {3835244} normal block at 0x0000021D1D4ADD80, 8 bytes long.
 Data: <        > 00 00 80 1D 1D 02 00 00 
{3834596} normal block at 0x0000021D1D4B4080, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000021D1D4AD600, 8 bytes long.
 Data: < &#213;I     > 90 D5 49 1D 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021D1D4A1240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021D1D4A1710, 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 0x0000021D1D4B5AA0, 16 bytes long.
 Data: < fK             > 08 66 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021D1D4B5500, 16 bytes long.
 Data: <&#224;eK             > E0 65 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021D1D4B09D0, 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 0x0000021D1D4B5D20, 16 bytes long.
 Data: <&#184;eK             > B8 65 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021D1D4B5960, 16 bytes long.
 Data: < eK             > 90 65 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021D1D4B5A00, 16 bytes long.
 Data: <heK             > 68 65 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021D1D4B54B0, 16 bytes long.
 Data: <@eK             > 40 65 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021D1D4B48D0, 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 0x0000021D1D4B5F50, 16 bytes long.
 Data: <H&#179;I             > 48 B3 49 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021D1D4B13F0, 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 0x0000021D1D4B56E0, 16 bytes long.
 Data: < &#179;I             > 20 B3 49 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D1D4B5F00, 16 bytes long.
 Data: <&#248;&#178;I             > F8 B2 49 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021D1D4B57D0, 16 bytes long.
 Data: <&#208;&#178;I             > D0 B2 49 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021D1D4B5820, 16 bytes long.
 Data: <&#168;&#178;I             > A8 B2 49 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021D1D4B5690, 16 bytes long.
 Data: < &#178;I             > 80 B2 49 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021D1D4B5E60, 16 bytes long.
 Data: <X&#178;I             > 58 B2 49 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021D1D4B0DF0, 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 0x0000021D1D4B60E0, 16 bytes long.
 Data: <0&#178;I             > 30 B2 49 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021D1D49B230, 320 bytes long.
 Data: <&#224;`K     &#240; K     > E0 60 4B 1D 1D 02 00 00 F0 0D 4B 1D 1D 02 00 00 
{275} normal block at 0x0000021D1D4B5910, 16 bytes long.
 Data: < eK             > 20 65 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021D1D4B5780, 16 bytes long.
 Data: <&#248;dK             > F8 64 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D1D4B0D30, 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 0x0000021D1D4B5640, 16 bytes long.
 Data: <&#208;dK             > D0 64 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D1D4B0CD0, 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 0x0000021D1D4B55F0, 16 bytes long.
 Data: < dK             > 18 64 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021D1D4B5E10, 16 bytes long.
 Data: <&#240;cK             > F0 63 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021D1D4B59B0, 16 bytes long.
 Data: <&#200;cK             > C8 63 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D1D4B5AF0, 16 bytes long.
 Data: <&#160;cK             > A0 63 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D1D4B6220, 16 bytes long.
 Data: <xcK             > 78 63 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021D1D4B5BE0, 16 bytes long.
 Data: <PcK             > 50 63 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021D1D4B5CD0, 16 bytes long.
 Data: < KK             > 00 4B 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021D1D4B4B00, 40 bytes long.
 Data: <&#208;\K             > D0 5C 4B 1D 1D 02 00 00 00 99 0F 1F 1D 02 00 00 
{261} normal block at 0x0000021D1D4B61D0, 16 bytes long.
 Data: <0cK             > 30 63 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021D1D4B5A50, 16 bytes long.
 Data: < cK             > 08 63 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021D1D4B0C10, 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 0x0000021D1D4B5550, 16 bytes long.
 Data: <&#224;bK             > E0 62 4B 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021D1D4B62E0, 992 bytes long.
 Data: <PUK       K     > 50 55 4B 1D 1D 02 00 00 10 0C 4B 1D 1D 02 00 00 
{93} normal block at 0x0000021D1D4B0B50, 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 0x0000021D1D4AD830, 16 bytes long.
 Data: < &#197;I             > 10 C5 49 1D 1D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021D1D49C510, 40 bytes long.
 Data: <0&#216;J     P K     > 30 D8 4A 1D 1D 02 00 00 50 0B 4B 1D 1D 02 00 00 
{70} normal block at 0x0000021D1D4AD970, 16 bytes long.
 Data: < &#234;M$&#246;           > 80 EA 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021D1D4ADAB0, 16 bytes long.
 Data: <@&#233;M$&#246;           > 40 E9 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021D1D4ACFC0, 16 bytes long.
 Data: <&#248;WJ$&#246;           > F8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021D1D4AD0B0, 16 bytes long.
 Data: <&#216;WJ$&#246;           > D8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021D1D4ADA60, 16 bytes long.
 Data: <P J$&#246;           > 50 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021D1D4ADC90, 16 bytes long.
 Data: <0 J$&#246;           > 30 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021D1D4AD790, 16 bytes long.
 Data: <&#224; J$&#246;           > E0 02 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021D1D4ADDD0, 16 bytes long.
 Data: <  J$&#246;           > 10 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021D1D4AD510, 16 bytes long.
 Data: <p J$&#246;           > 70 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021D1D4ADCE0, 16 bytes long.
 Data: < &#192;H$&#246;           > 18 C0 48 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra