Task 38582931

Name HIF2A_A08_A39_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4375_0
Workunit 31547159
Created 13 Dec 2025, 15:10:33 UTC
Sent 13 Dec 2025, 15:10:35 UTC
Report deadline 18 Dec 2025, 15:10:35 UTC
Received 13 Dec 2025, 19:05:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643426
Run time 1 hours 54 min 24 sec
CPU time 1 hours 48 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 43,950.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.18 MB
Peak swap size 8.11 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:10:58 (27312): wrapper (7.9.26016): starting
11:10:58 (27312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A39_0.pdb
QB_A08_A39_0.xml
QB_A08_A39_equil.pdb
QB_A08_A39.inpcrd
QB_A08_A39_input.yaml
QB_A08_A39_mdlambda.pdb
QB_A08_A39_min.pdb
QB_A08_A39_npt.pdb
QB_A08_A39.pdb
QB_A08_A39.prmtop
QB_A08_A39_sys.xml
QB_A08_A39_therm.pdb
run.bat
run.sh
11:10:59 (27312): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:10:59 (27312): 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
13:04:35 (27312): C:/Windows/system32/cmd.exe exited; CPU time 6496.125000
13:04:35 (27312): 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: 128754463 bytes.
Dumping objects ->
{3835204} normal block at 0x000002579424E620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x00000257924D5AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x00000257924D59C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835171} normal block at 0x00000257924D58E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x00000257924D5870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835129} normal block at 0x00000257941BC6F0, 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) : {3835116} normal block at 0x00000257924CE840, 8 bytes long.
 Data: <  &#167;&#146;W   > 00 00 A7 92 57 02 00 00 
{3833959} normal block at 0x00000257924CD940, 8 bytes long.
 Data: < &#213;K&#146;W   > 00 D5 4B 92 57 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000257924C1B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000257924C2210, 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 0x00000257924D6A80, 16 bytes long.
 Data: < oM&#146;W           > 08 6F 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000257924D6670, 16 bytes long.
 Data: <&#224;nM&#146;W           > E0 6E 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000257924D1C10, 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 0x00000257924D5F40, 16 bytes long.
 Data: <&#184;nM&#146;W           > B8 6E 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000257924D60D0, 16 bytes long.
 Data: < nM&#146;W           > 90 6E 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000257924D6080, 16 bytes long.
 Data: <hnM&#146;W           > 68 6E 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000257924D6850, 16 bytes long.
 Data: <@nM&#146;W           > 40 6E 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000257924D5720, 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 0x00000257924D6620, 16 bytes long.
 Data: <  L&#146;W           > 08 0F 4C 92 57 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000257924D15B0, 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 0x00000257924D6800, 16 bytes long.
 Data: <&#224; L&#146;W           > E0 0E 4C 92 57 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000257924D65D0, 16 bytes long.
 Data: <&#184; L&#146;W           > B8 0E 4C 92 57 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000257924D6580, 16 bytes long.
 Data: <  L&#146;W           > 90 0E 4C 92 57 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000257924D6440, 16 bytes long.
 Data: <h L&#146;W           > 68 0E 4C 92 57 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000257924D64E0, 16 bytes long.
 Data: <@ L&#146;W           > 40 0E 4C 92 57 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000257924D6490, 16 bytes long.
 Data: <  L&#146;W           > 18 0E 4C 92 57 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000257924D23F0, 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 0x00000257924D6530, 16 bytes long.
 Data: <&#240; L&#146;W           > F0 0D 4C 92 57 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000257924C0DF0, 320 bytes long.
 Data: <0eM&#146;W   &#240;#M&#146;W   > 30 65 4D 92 57 02 00 00 F0 23 4D 92 57 02 00 00 
{275} normal block at 0x00000257924D5C70, 16 bytes long.
 Data: < nM&#146;W           > 20 6E 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000257924D6990, 16 bytes long.
 Data: <&#248;mM&#146;W           > F8 6D 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000257924D1F70, 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 0x00000257924D67B0, 16 bytes long.
 Data: <&#208;mM&#146;W           > D0 6D 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000257924D1A90, 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 0x00000257924D5E50, 16 bytes long.
 Data: < mM&#146;W           > 18 6D 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000257924D5CC0, 16 bytes long.
 Data: <&#240;lM&#146;W           > F0 6C 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000257924D6120, 16 bytes long.
 Data: <&#200;lM&#146;W           > C8 6C 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000257924D63F0, 16 bytes long.
 Data: <&#160;lM&#146;W           > A0 6C 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000257924D5C20, 16 bytes long.
 Data: <xlM&#146;W           > 78 6C 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000257924D6B20, 16 bytes long.
 Data: <PlM&#146;W           > 50 6C 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000257924D6030, 16 bytes long.
 Data: < TM&#146;W           > 10 54 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000257924D5410, 40 bytes long.
 Data: <0`M&#146;W   &#240;&#198; &#148;W   > 30 60 4D 92 57 02 00 00 F0 C6 1B 94 57 02 00 00 
{261} normal block at 0x00000257924D63A0, 16 bytes long.
 Data: <0lM&#146;W           > 30 6C 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000257924D61C0, 16 bytes long.
 Data: < lM&#146;W           > 08 6C 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000257924D2330, 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 0x00000257924D5E00, 16 bytes long.
 Data: <&#224;kM&#146;W           > E0 6B 4D 92 57 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000257924D6BE0, 992 bytes long.
 Data: < ^M&#146;W   0#M&#146;W   > 00 5E 4D 92 57 02 00 00 30 23 4D 92 57 02 00 00 
{93} normal block at 0x00000257924D19D0, 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 0x00000257924CE070, 16 bytes long.
 Data: < &#225;K&#146;W           > 20 E1 4B 92 57 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000257924BE120, 40 bytes long.
 Data: <p&#224;L&#146;W   &#208; M&#146;W   > 70 E0 4C 92 57 02 00 00 D0 19 4D 92 57 02 00 00 
{70} normal block at 0x00000257924CE3E0, 16 bytes long.
 Data: < &#234;i &#246;           > 80 EA 69 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000257924CE020, 16 bytes long.
 Data: <@&#233;i &#246;           > 40 E9 69 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000257924CDF80, 16 bytes long.
 Data: <&#248;Wf &#246;           > F8 57 66 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000257924CDF30, 16 bytes long.
 Data: <&#216;Wf &#246;           > D8 57 66 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000257924CDB70, 16 bytes long.
 Data: <P f &#246;           > 50 04 66 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000257924CDEE0, 16 bytes long.
 Data: <0 f &#246;           > 30 04 66 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000257924CE200, 16 bytes long.
 Data: <&#224; f &#246;           > E0 02 66 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000257924CDE40, 16 bytes long.
 Data: <  f &#246;           > 10 04 66 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000257924CE570, 16 bytes long.
 Data: <p f &#246;           > 70 04 66 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000257924CDFD0, 16 bytes long.
 Data: < &#192;d &#246;           > 18 C0 64 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra