Task 38581512

Name HIF2A_A34_A01_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND4570_0
Workunit 31546032
Created 12 Dec 2025, 10:50:42 UTC
Sent 12 Dec 2025, 10:50:46 UTC
Report deadline 17 Dec 2025, 10:50:46 UTC
Received 17 Dec 2025, 18:00:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628831
Run time 5 hours 59 min 15 sec
CPU time 5 hours 44 min 22 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 5,308.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 452.69 MB
Peak swap size 12.43 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:53:24 (38428): wrapper (7.9.26016): starting
19:53:24 (38428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A01_0.pdb
QB_A34_A01_0.xml
QB_A34_A01_equil.pdb
QB_A34_A01.inpcrd
QB_A34_A01_input.yaml
QB_A34_A01_mdlambda.pdb
QB_A34_A01_min.pdb
QB_A34_A01_npt.pdb
QB_A34_A01.pdb
QB_A34_A01.prmtop
QB_A34_A01_sys.xml
QB_A34_A01_therm.pdb
run.bat
run.sh
19:53:26 (38428): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:53:26 (38428): 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\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 'C:\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.
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
01:49:17 (38428): C:/Windows/system32/cmd.exe exited; CPU time 20662.359375
01:49:17 (38428): 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: 361185416 bytes.
Dumping objects ->
{3835373} normal block at 0x000001CCEF371700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835362} normal block at 0x000001CCEF370820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835351} normal block at 0x000001CCEF370970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835340} normal block at 0x000001CCEF371690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835329} normal block at 0x000001CCEF371620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835298} normal block at 0x000001CCF1A77450, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001CCF1A8F6B0, 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) : {3835284} normal block at 0x000001CCEF36E360, 8 bytes long.
 Data: <  &#228;&#240;&#204;   > 00 00 E4 F0 CC 01 00 00 
{3834617} normal block at 0x000001CCF1A8E490, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001CCEF36E2C0, 8 bytes long.
 Data: <p87&#239;&#204;   > 70 38 37 EF CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CCEF354C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CCEF34E920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001CCEF36DB40, 16 bytes long.
 Data: < &#214;6&#239;&#204;           > 88 D6 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CCEF36E3B0, 16 bytes long.
 Data: <`&#214;6&#239;&#204;           > 60 D6 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CCEF3679F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001CCEF36DC30, 16 bytes long.
 Data: <8&#214;6&#239;&#204;           > 38 D6 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CCEF36DEB0, 16 bytes long.
 Data: < &#214;6&#239;&#204;           > 10 D6 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CCEF36E720, 16 bytes long.
 Data: <&#232;&#213;6&#239;&#204;           > E8 D5 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CCEF36E310, 16 bytes long.
 Data: <&#192;&#213;6&#239;&#204;           > C0 D5 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CCEF3683A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001CCEF36A120, 16 bytes long.
 Data: <&#184;&#208;6&#239;&#204;           > B8 D0 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CCEF3677B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001CCEF369F40, 16 bytes long.
 Data: < &#208;6&#239;&#204;           > 90 D0 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CCEF36A620, 16 bytes long.
 Data: <h&#208;6&#239;&#204;           > 68 D0 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CCEF369EF0, 16 bytes long.
 Data: <@&#208;6&#239;&#204;           > 40 D0 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CCEF369E50, 16 bytes long.
 Data: < &#208;6&#239;&#204;           > 18 D0 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CCEF369BD0, 16 bytes long.
 Data: <&#240;&#207;6&#239;&#204;           > F0 CF 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CCEF369AE0, 16 bytes long.
 Data: <&#200;&#207;6&#239;&#204;           > C8 CF 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CCEF367B10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001CCEF36A5D0, 16 bytes long.
 Data: <&#160;&#207;6&#239;&#204;           > A0 CF 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CCEF36CFA0, 320 bytes long.
 Data: <&#208;&#165;6&#239;&#204;    {6&#239;&#204;   > D0 A5 36 EF CC 01 00 00 10 7B 36 EF CC 01 00 00 
{279} normal block at 0x000001CCEF36A580, 16 bytes long.
 Data: <&#160;&#213;6&#239;&#204;           > A0 D5 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CCEF3699A0, 16 bytes long.
 Data: <x&#213;6&#239;&#204;           > 78 D5 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CCEF367990, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001CCEF369E00, 16 bytes long.
 Data: <P&#213;6&#239;&#204;           > 50 D5 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CCEF367630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001CCEF36A8A0, 16 bytes long.
 Data: < &#212;6&#239;&#204;           > 98 D4 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CCEF369DB0, 16 bytes long.
 Data: <p&#212;6&#239;&#204;           > 70 D4 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CCEF369950, 16 bytes long.
 Data: <H&#212;6&#239;&#204;           > 48 D4 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CCEF36A490, 16 bytes long.
 Data: < &#212;6&#239;&#204;           > 20 D4 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CCEF36A1C0, 16 bytes long.
 Data: <&#248;&#211;6&#239;&#204;           > F8 D3 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CCEF369A40, 16 bytes long.
 Data: <&#208;&#211;6&#239;&#204;           > D0 D3 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CCEF36A300, 16 bytes long.
 Data: <p 6&#239;&#204;           > 70 81 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CCEF368170, 40 bytes long.
 Data: < &#163;6&#239;&#204;   Pt&#167;&#241;&#204;   > 00 A3 36 EF CC 01 00 00 50 74 A7 F1 CC 01 00 00 
{265} normal block at 0x000001CCEF36A2B0, 16 bytes long.
 Data: <&#176;&#211;6&#239;&#204;           > B0 D3 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CCEF36A170, 16 bytes long.
 Data: < &#211;6&#239;&#204;           > 88 D3 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CCEF3670F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001CCEF369C20, 16 bytes long.
 Data: <`&#211;6&#239;&#204;           > 60 D3 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CCEF36D360, 992 bytes long.
 Data: < &#156;6&#239;&#204;   &#240;p6&#239;&#204;   > 20 9C 36 EF CC 01 00 00 F0 70 36 EF CC 01 00 00 
{97} normal block at 0x000001CCEF367210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001CCEF36A4E0, 16 bytes long.
 Data: <&#240;&#132;6&#239;&#204;           > F0 84 36 EF CC 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001CCEF3684F0, 40 bytes long.
 Data: <&#224;&#164;6&#239;&#204;    r6&#239;&#204;   > E0 A4 36 EF CC 01 00 00 10 72 36 EF CC 01 00 00 
{74} normal block at 0x000001CCEF369CC0, 16 bytes long.
 Data: < &#234;&#134; &#246;           > 80 EA 86 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CCEF369EA0, 16 bytes long.
 Data: <@&#233;&#134; &#246;           > 40 E9 86 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CCEF3699F0, 16 bytes long.
 Data: <&#248;W&#131; &#246;           > F8 57 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CCEF36A3F0, 16 bytes long.
 Data: <&#216;W&#131; &#246;           > D8 57 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CCEF36A3A0, 16 bytes long.
 Data: <P &#131; &#246;           > 50 04 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CCEF36A210, 16 bytes long.
 Data: <0 &#131; &#246;           > 30 04 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CCEF369D10, 16 bytes long.
 Data: <&#224; &#131; &#246;           > E0 02 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CCEF369C70, 16 bytes long.
 Data: <  &#131; &#246;           > 10 04 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CCEF36A030, 16 bytes long.
 Data: <p &#131; &#246;           > 70 04 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CCEF360A40, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 81 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra