Task 38583188

Name HIF2A_A03_A42_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND6462_0
Workunit 31547361
Created 13 Dec 2025, 21:53:10 UTC
Sent 13 Dec 2025, 21:53:20 UTC
Report deadline 18 Dec 2025, 21:53:20 UTC
Received 14 Dec 2025, 0:44:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629402
Run time 2 hours 49 min 28 sec
CPU time 1 hours 57 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,624.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 513.96 MB
Peak swap size 12.60 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:54:40 (69136): wrapper (7.9.26016): starting
15:54:40 (69136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A42_0.pdb
QB_A03_A42_0.xml
QB_A03_A42_equil.pdb
QB_A03_A42.inpcrd
QB_A03_A42_input.yaml
QB_A03_A42_mdlambda.pdb
QB_A03_A42_min.pdb
QB_A03_A42_npt.pdb
QB_A03_A42.pdb
QB_A03_A42.prmtop
QB_A03_A42_sys.xml
QB_A03_A42_therm.pdb
run.bat
run.sh
15:54:41 (69136): Library/usr/bin/tar.exe exited; CPU time 0.031250
15:54:41 (69136): 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\32\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\32\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
18:43:23 (69136): C:/Windows/system32/cmd.exe exited; CPU time 7024.953125
18:43:23 (69136): 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: 184224517 bytes.
Dumping objects ->
{3835309} normal block at 0x000002444CE6F570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002444CE6F960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002444CE6F8F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000002444B1E77C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002444B1E7670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000002444CEB7010, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000002444CED0EA0, 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) : {3835220} normal block at 0x000002444B1DDFF0, 8 bytes long.
 Data: <  tKD   > 00 00 74 4B 44 02 00 00 
{3834573} normal block at 0x000002444CED10B0, 102 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 0x000002444B1DE900, 8 bytes long.
 Data: <p&#216; KD   > 70 D8 1C 4B 44 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002444B1D14E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002444B1CEC80, 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 0x000002444B1E8410, 16 bytes long.
 Data: <&#232;  KD           > E8 8D 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002444B1E8780, 16 bytes long.
 Data: <&#192;  KD           > C0 8D 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002444B1E19A0, 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 0x000002444B1E7DD0, 16 bytes long.
 Data: <   KD           > 98 8D 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002444B1E8230, 16 bytes long.
 Data: <p  KD           > 70 8D 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002444B1E7BA0, 16 bytes long.
 Data: <H  KD           > 48 8D 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002444B1E7E20, 16 bytes long.
 Data: <   KD           > 20 8D 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002444B1E78A0, 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 0x000002444B1E81E0, 16 bytes long.
 Data: <&#232;$ KD           > E8 24 1D 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002444B1E20C0, 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 0x000002444B1E8730, 16 bytes long.
 Data: <&#192;$ KD           > C0 24 1D 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002444B1E80A0, 16 bytes long.
 Data: < $ KD           > 98 24 1D 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002444B1E8690, 16 bytes long.
 Data: <p$ KD           > 70 24 1D 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002444B1E84B0, 16 bytes long.
 Data: <H$ KD           > 48 24 1D 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002444B1E7B50, 16 bytes long.
 Data: < $ KD           > 20 24 1D 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002444B1E7CE0, 16 bytes long.
 Data: <&#248;# KD           > F8 23 1D 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002444B1E1580, 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 0x000002444B1E8640, 16 bytes long.
 Data: <&#208;# KD           > D0 23 1D 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002444B1D23D0, 320 bytes long.
 Data: <@&#134; KD      KD   > 40 86 1E 4B 44 02 00 00 80 15 1E 4B 44 02 00 00 
{275} normal block at 0x000002444B1E8050, 16 bytes long.
 Data: <   KD           > 00 8D 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002444B1E7C40, 16 bytes long.
 Data: <&#216;&#140; KD           > D8 8C 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002444B1E13A0, 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 0x000002444B1E8960, 16 bytes long.
 Data: <&#176;&#140; KD           > B0 8C 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002444B1E1B80, 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 0x000002444B1E8460, 16 bytes long.
 Data: <&#248;&#139; KD           > F8 8B 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002444B1E7C90, 16 bytes long.
 Data: <&#208;&#139; KD           > D0 8B 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002444B1E7D80, 16 bytes long.
 Data: <&#168;&#139; KD           > A8 8B 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002444B1E8320, 16 bytes long.
 Data: < &#139; KD           > 80 8B 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002444B1E8910, 16 bytes long.
 Data: <X&#139; KD           > 58 8B 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002444B1E7BF0, 16 bytes long.
 Data: <0&#139; KD           > 30 8B 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002444B1E7D30, 16 bytes long.
 Data: <0x KD           > 30 78 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002444B1E7830, 40 bytes long.
 Data: <0} KD    p&#235;LD   > 30 7D 1E 4B 44 02 00 00 10 70 EB 4C 44 02 00 00 
{261} normal block at 0x000002444B1E7E70, 16 bytes long.
 Data: < &#139; KD           > 10 8B 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002444B1E8A50, 16 bytes long.
 Data: <&#232;&#138; KD           > E8 8A 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002444B1E1A00, 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 0x000002444B1E8370, 16 bytes long.
 Data: <&#192;&#138; KD           > C0 8A 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002444B1E8AC0, 992 bytes long.
 Data: <p&#131; KD      KD   > 70 83 1E 4B 44 02 00 00 00 1A 1E 4B 44 02 00 00 
{93} normal block at 0x000002444B1E1AC0, 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 0x000002444B1DDDC0, 16 bytes long.
 Data: <&#240;r KD           > F0 72 1E 4B 44 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002444B1E72F0, 40 bytes long.
 Data: <&#192;&#221; KD   &#192;  KD   > C0 DD 1D 4B 44 02 00 00 C0 1A 1E 4B 44 02 00 00 
{70} normal block at 0x000002444B1DE090, 16 bytes long.
 Data: < &#234; Q&#247;           > 80 EA 1F 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002444B1DE8B0, 16 bytes long.
 Data: <@&#233; Q&#247;           > 40 E9 1F 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002444B1DDF50, 16 bytes long.
 Data: <&#248;W Q&#247;           > F8 57 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002444B1DE540, 16 bytes long.
 Data: <&#216;W Q&#247;           > D8 57 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002444B1DE6D0, 16 bytes long.
 Data: <P  Q&#247;           > 50 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002444B1DDB90, 16 bytes long.
 Data: <0  Q&#247;           > 30 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002444B1DDF00, 16 bytes long.
 Data: <&#224;  Q&#247;           > E0 02 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002444B1DE9A0, 16 bytes long.
 Data: <   Q&#247;           > 10 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002444B1DE180, 16 bytes long.
 Data: <p  Q&#247;           > 70 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002444B1DDE10, 16 bytes long.
 Data: < &#192; Q&#247;           > 18 C0 1A 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra