Task 38581875

Name HIF2A_A24_A11_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND4507_0
Workunit 31546278
Created 12 Dec 2025, 16:43:07 UTC
Sent 12 Dec 2025, 16:43:10 UTC
Report deadline 17 Dec 2025, 16:43:10 UTC
Received 13 Dec 2025, 15:48:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 5 hours 51 min 9 sec
CPU time 5 hours 51 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,507.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.51 MB
Peak swap size 12.47 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:57:43 (10944): wrapper (7.9.26016): starting
18:57:43 (10944): 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
18:57:44 (10944): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:57:44 (10944): 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\34\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\34\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
00:47:39 (10944): C:/Windows/system32/cmd.exe exited; CPU time 21069.546875
00:47:39 (10944): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 375393131 bytes.
Dumping objects ->
{3835584} normal block at 0x0000021CA097A3E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835573} normal block at 0x0000021CA097A300, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835562} normal block at 0x0000021CA0979AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835551} normal block at 0x0000021CA097A370, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x0000021CA0979A40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835509} normal block at 0x0000021CA2A3BEF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x0000021CA2A4F210, 104 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) : {3835495} normal block at 0x0000021CA094DC20, 8 bytes long.
 Data: <        > 00 00 90 A0 1C 02 00 00 
{3834781} normal block at 0x0000021CA2A4EDF0, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834089} normal block at 0x0000021CA094E120, 8 bytes long.
 Data: <P  &#162;    > 50 E5 94 A2 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000021CA0941400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000021CA0942780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000021CA0957060, 16 bytes long.
 Data: <&#216;u              > D8 75 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000021CA09567F0, 16 bytes long.
 Data: <&#176;u              > B0 75 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000021CA0950DF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000021CA0956CF0, 16 bytes long.
 Data: < u              > 88 75 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021CA0956BB0, 16 bytes long.
 Data: <`u              > 60 75 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021CA0956B60, 16 bytes long.
 Data: <8u              > 38 75 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021CA0956C00, 16 bytes long.
 Data: < u              > 10 75 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021CA0954C50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000021CA0956AC0, 16 bytes long.
 Data: <&#216;               > D8 F2 93 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021CA0950D90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000021CA0956A70, 16 bytes long.
 Data: <&#176;               > B0 F2 93 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021CA09568E0, 16 bytes long.
 Data: <                > 88 F2 93 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021CA0956660, 16 bytes long.
 Data: <`               > 60 F2 93 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021CA0956CA0, 16 bytes long.
 Data: <8               > 38 F2 93 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021CA09566B0, 16 bytes long.
 Data: <                > 10 F2 93 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021CA09571A0, 16 bytes long.
 Data: <                > E8 F1 93 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021CA0950BB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000021CA0956A20, 16 bytes long.
 Data: <&#192;               > C0 F1 93 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021CA093F1C0, 320 bytes long.
 Data: < j      &#176;       > 20 6A 95 A0 1C 02 00 00 B0 0B 95 A0 1C 02 00 00 
{284} normal block at 0x0000021CA0956610, 16 bytes long.
 Data: < t              > F0 74 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021CA0956D90, 16 bytes long.
 Data: <&#200;t              > C8 74 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021CA0950AF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000021CA0957010, 16 bytes long.
 Data: < t              > A0 74 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021CA0950610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000021CA0957150, 16 bytes long.
 Data: < s              > E8 73 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021CA0956930, 16 bytes long.
 Data: <&#192;s              > C0 73 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021CA0956F70, 16 bytes long.
 Data: < s              > 98 73 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021CA0956FC0, 16 bytes long.
 Data: <ps              > 70 73 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021CA0956B10, 16 bytes long.
 Data: <Hs              > 48 73 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021CA0956340, 16 bytes long.
 Data: < s              > 20 73 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021CA0956890, 16 bytes long.
 Data: <&#176;I              > B0 49 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021CA09549B0, 40 bytes long.
 Data: < h       &#190;&#163;&#162;    > 90 68 95 A0 1C 02 00 00 F0 BE A3 A2 1C 02 00 00 
{270} normal block at 0x0000021CA0956480, 16 bytes long.
 Data: < s              > 00 73 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021CA0956E30, 16 bytes long.
 Data: <&#216;r              > D8 72 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021CA09502B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000021CA09567A0, 16 bytes long.
 Data: <&#176;r              > B0 72 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021CA09572B0, 992 bytes long.
 Data: < g      &#176;       > A0 67 95 A0 1C 02 00 00 B0 02 95 A0 1C 02 00 00 
{102} normal block at 0x0000021CA0950250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000021CA094E620, 16 bytes long.
 Data: <`H              > 60 48 95 A0 1C 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000021CA0954860, 40 bytes long.
 Data: <        P       > 20 E6 94 A0 1C 02 00 00 50 02 95 A0 1C 02 00 00 
{77} normal block at 0x0000021CA094DF40, 16 bytes long.
 Data: <  (&#211;            > 80 EA 28 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000021CA094E530, 16 bytes long.
 Data: <@ (&#211;            > 40 E9 28 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000021CA094E3A0, 16 bytes long.
 Data: < W%&#211;            > F8 57 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021CA094DCC0, 16 bytes long.
 Data: <&#216;W%&#211;            > D8 57 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021CA094E710, 16 bytes long.
 Data: <P %&#211;            > 50 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021CA094E4E0, 16 bytes long.
 Data: <0 %&#211;            > 30 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021CA094E5D0, 16 bytes long.
 Data: <  %&#211;            > E0 02 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021CA094DFE0, 16 bytes long.
 Data: <  %&#211;            > 10 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021CA094E350, 16 bytes long.
 Data: <p %&#211;            > 70 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021CA094DA40, 16 bytes long.
 Data: < &#192;#&#211;            > 18 C0 23 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra