Task 38582967

Name HIF2A_A21_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND8489_0
Workunit 31547186
Created 13 Dec 2025, 15:59:23 UTC
Sent 13 Dec 2025, 15:59:27 UTC
Report deadline 18 Dec 2025, 15:59:27 UTC
Received 13 Dec 2025, 22:34:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 6 hours 1 min 29 sec
CPU time 5 hours 56 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.29 MB
Peak swap size 12.79 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:33:09 (32356): wrapper (7.9.26016): starting
08:33:09 (32356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
08:33:10 (32356): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:33:10 (32356): 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\18\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\18\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
14:34:14 (32356): C:/Windows/system32/cmd.exe exited; CPU time 21372.234375
14:34:14 (32356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 360258763 bytes.
Dumping objects ->
{3835312} normal block at 0x0000027AF44BD0D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000027AF44BCAB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000027AF44BC340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000027AF26E4820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000027AF26E4970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000027AF45096F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000027AF451ECB0, 102 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) : {3835223} normal block at 0x0000027AF26DD6B0, 8 bytes long.
 Data: <  j&#242;z   > 00 00 6A F2 7A 02 00 00 
{3834575} normal block at 0x0000027AF451EEC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000027AF26DD340, 8 bytes long.
 Data: < &#214;l&#242;z   > 00 D6 6C F2 7A 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000027AF26D12B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027AF26D2080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000027AF26E5E30, 16 bytes long.
 Data: < gn&#242;z           > 18 67 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027AF26E59D0, 16 bytes long.
 Data: <&#240;fn&#242;z           > F0 66 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027AF26E1080, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000027AF26E5430, 16 bytes long.
 Data: <&#200;fn&#242;z           > C8 66 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027AF26E5570, 16 bytes long.
 Data: <&#160;fn&#242;z           > A0 66 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027AF26E5D90, 16 bytes long.
 Data: <xfn&#242;z           > 78 66 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027AF26E5FC0, 16 bytes long.
 Data: <Pfn&#242;z           > 50 66 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027AF26E4D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000027AF26E5DE0, 16 bytes long.
 Data: <8 m&#242;z           > 38 06 6D F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027AF26E1020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000027AF26E5520, 16 bytes long.
 Data: <  m&#242;z           > 10 06 6D F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027AF26E61F0, 16 bytes long.
 Data: <&#232; m&#242;z           > E8 05 6D F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027AF26E5750, 16 bytes long.
 Data: <&#192; m&#242;z           > C0 05 6D F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027AF26E58E0, 16 bytes long.
 Data: <  m&#242;z           > 98 05 6D F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027AF26E5BB0, 16 bytes long.
 Data: <p m&#242;z           > 70 05 6D F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027AF26E5B10, 16 bytes long.
 Data: <H m&#242;z           > 48 05 6D F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027AF26E15C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000027AF26E5D40, 16 bytes long.
 Data: <  m&#242;z           > 20 05 6D F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027AF26D0520, 320 bytes long.
 Data: <@]n&#242;z   &#192; n&#242;z   > 40 5D 6E F2 7A 02 00 00 C0 15 6E F2 7A 02 00 00 
{276} normal block at 0x0000027AF26E57F0, 16 bytes long.
 Data: <0fn&#242;z           > 30 66 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027AF26E55C0, 16 bytes long.
 Data: < fn&#242;z           > 08 66 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027AF26E11A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000027AF26E5480, 16 bytes long.
 Data: <&#224;en&#242;z           > E0 65 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027AF26E1140, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000027AF26E5610, 16 bytes long.
 Data: <(en&#242;z           > 28 65 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027AF26E62E0, 16 bytes long.
 Data: < en&#242;z           > 00 65 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027AF26E5A20, 16 bytes long.
 Data: <&#216;dn&#242;z           > D8 64 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027AF26E5CA0, 16 bytes long.
 Data: <&#176;dn&#242;z           > B0 64 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027AF26E6330, 16 bytes long.
 Data: < dn&#242;z           > 88 64 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027AF26E6060, 16 bytes long.
 Data: <`dn&#242;z           > 60 64 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027AF26E60B0, 16 bytes long.
 Data: < Ln&#242;z           > 10 4C 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027AF26E4C10, 40 bytes long.
 Data: <&#176;`n&#242;z   &#240;&#150;P&#244;z   > B0 60 6E F2 7A 02 00 00 F0 96 50 F4 7A 02 00 00 
{262} normal block at 0x0000027AF26E5ED0, 16 bytes long.
 Data: <@dn&#242;z           > 40 64 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027AF26E5A70, 16 bytes long.
 Data: < dn&#242;z           > 18 64 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027AF26E0F00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000027AF26E6150, 16 bytes long.
 Data: <&#240;cn&#242;z           > F0 63 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027AF26E63F0, 992 bytes long.
 Data: <Pan&#242;z     n&#242;z   > 50 61 6E F2 7A 02 00 00 00 0F 6E F2 7A 02 00 00 
{94} normal block at 0x0000027AF26E0FC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000027AF26DD110, 16 bytes long.
 Data: <&#176;Nn&#242;z           > B0 4E 6E F2 7A 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000027AF26E4EB0, 40 bytes long.
 Data: < &#209;m&#242;z   &#192; n&#242;z   > 10 D1 6D F2 7A 02 00 00 C0 0F 6E F2 7A 02 00 00 
{71} normal block at 0x0000027AF26DDB10, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027AF26DD2F0, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027AF26DD1B0, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027AF26DDBB0, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027AF26DDCF0, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027AF26DD980, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027AF26DD3E0, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027AF26DD8E0, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027AF26DD700, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027AF26DD160, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra