Task 38581400

Name HIF2A_A20_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND6701_0
Workunit 31545924
Created 12 Dec 2025, 10:47:04 UTC
Sent 12 Dec 2025, 10:47:39 UTC
Report deadline 17 Dec 2025, 10:47:39 UTC
Received 17 Dec 2025, 18:44:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640745
Run time 6 hours 16 min 44 sec
CPU time 6 hours 14 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,855.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.81 MB
Peak swap size 12.65 GB
Peak disk usage 4.35 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:33:29 (14632): wrapper (7.9.26016): starting
07:33:29 (14632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A37_0.pdb
QB_A20_A37_0.xml
QB_A20_A37_equil.pdb
QB_A20_A37.inpcrd
QB_A20_A37_input.yaml
QB_A20_A37_mdlambda.pdb
QB_A20_A37_min.pdb
QB_A20_A37_npt.pdb
QB_A20_A37.pdb
QB_A20_A37.prmtop
QB_A20_A37_sys.xml
QB_A20_A37_therm.pdb
run.bat
run.sh
07:33:32 (14632): Library/usr/bin/tar.exe exited; CPU time 0.031250
07:33:32 (14632): 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.
14:02:16 (2784): wrapper (7.9.26016): starting
14:02:17 (2784): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
14:13:33 (2784): C:/Windows/system32/cmd.exe exited; CPU time 612.640625
14:13:33 (2784): 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: 13749282 bytes.
Dumping objects ->
{3850210} normal block at 0x0000010FD172BC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850199} normal block at 0x0000010FCF836870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850188} normal block at 0x0000010FCF8365D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850177} normal block at 0x0000010FCF8363A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850166} normal block at 0x0000010FCF836410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850135} normal block at 0x0000010FD171D310, 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) : {3850122} normal block at 0x0000010FCF82EDE0, 8 bytes long.
 Data: <  &#227;&#207;    > 00 00 E3 CF 0F 01 00 00 
{3848652} normal block at 0x0000010FCF82E7F0, 8 bytes long.
 Data: <0kz&#209;    > 30 6B 7A D1 0F 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000010FCF821B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000010FCF823430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000010FCF837B70, 16 bytes long.
 Data: <&#184; &#131;&#207;            > B8 80 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000010FCF837210, 16 bytes long.
 Data: <  &#131;&#207;            > 90 80 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000010FCF830820, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000010FCF836EA0, 16 bytes long.
 Data: <h &#131;&#207;            > 68 80 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000010FCF837620, 16 bytes long.
 Data: <@ &#131;&#207;            > 40 80 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000010FCF8379E0, 16 bytes long.
 Data: <  &#131;&#207;            > 18 80 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000010FCF836DB0, 16 bytes long.
 Data: <&#240; &#131;&#207;            > F0 7F 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000010FCF8361E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000010FCF837350, 16 bytes long.
 Data: <&#184;j&#131;&#207;            > B8 6A 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000010FCF8308E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000010FCF837940, 16 bytes long.
 Data: < j&#131;&#207;            > 90 6A 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000010FCF8373F0, 16 bytes long.
 Data: <hj&#131;&#207;            > 68 6A 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000010FCF8372B0, 16 bytes long.
 Data: <@j&#131;&#207;            > 40 6A 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000010FCF836FE0, 16 bytes long.
 Data: < j&#131;&#207;            > 18 6A 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000010FCF837670, 16 bytes long.
 Data: <&#240;i&#131;&#207;            > F0 69 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000010FCF8370D0, 16 bytes long.
 Data: <&#200;i&#131;&#207;            > C8 69 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000010FCF831480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000010FCF836D60, 16 bytes long.
 Data: <&#160;i&#131;&#207;            > A0 69 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000010FCF8369A0, 320 bytes long.
 Data: <`m&#131;&#207;      &#131;&#207;    > 60 6D 83 CF 0F 01 00 00 80 14 83 CF 0F 01 00 00 
{280} normal block at 0x0000010FCF837850, 16 bytes long.
 Data: <&#208; &#131;&#207;            > D0 7F 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000010FCF8373A0, 16 bytes long.
 Data: <&#168; &#131;&#207;            > A8 7F 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000010FCF831300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000010FCF837580, 16 bytes long.
 Data: <  &#131;&#207;            > 80 7F 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000010FCF8309A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000010FCF836F40, 16 bytes long.
 Data: <&#200;~&#131;&#207;            > C8 7E 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000010FCF837B20, 16 bytes long.
 Data: <&#160;~&#131;&#207;            > A0 7E 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000010FCF837990, 16 bytes long.
 Data: <x~&#131;&#207;            > 78 7E 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000010FCF836C70, 16 bytes long.
 Data: <P~&#131;&#207;            > 50 7E 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000010FCF837080, 16 bytes long.
 Data: <(~&#131;&#207;            > 28 7E 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000010FCF8374E0, 16 bytes long.
 Data: < ~&#131;&#207;            > 00 7E 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000010FCF837440, 16 bytes long.
 Data: <@f&#131;&#207;            > 40 66 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000010FCF836640, 40 bytes long.
 Data: <@t&#131;&#207;     &#211;q&#209;    > 40 74 83 CF 0F 01 00 00 10 D3 71 D1 0F 01 00 00 
{266} normal block at 0x0000010FCF837530, 16 bytes long.
 Data: <&#224;}&#131;&#207;            > E0 7D 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000010FCF836CC0, 16 bytes long.
 Data: <&#184;}&#131;&#207;            > B8 7D 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000010FCF830940, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000010FCF836D10, 16 bytes long.
 Data: < }&#131;&#207;            > 90 7D 83 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000010FCF837D90, 992 bytes long.
 Data: < m&#131;&#207;    @	&#131;&#207;    > 10 6D 83 CF 0F 01 00 00 40 09 83 CF 0F 01 00 00 
{98} normal block at 0x0000010FCF830D00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000010FCF82F240, 16 bytes long.
 Data: <&#240;&#201; &#207;            > F0 C9 81 CF 0F 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000010FCF81C9F0, 40 bytes long.
 Data: <@&#242;&#130;&#207;      &#131;&#207;    > 40 F2 82 CF 0F 01 00 00 00 0D 83 CF 0F 01 00 00 
{75} normal block at 0x0000010FCF82F010, 16 bytes long.
 Data: < &#234;P&#218;&#247;           > 80 EA 50 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000010FCF82E7A0, 16 bytes long.
 Data: <@&#233;P&#218;&#247;           > 40 E9 50 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000010FCF82E9D0, 16 bytes long.
 Data: <&#248;WM&#218;&#247;           > F8 57 4D DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000010FCF82F150, 16 bytes long.
 Data: <&#216;WM&#218;&#247;           > D8 57 4D DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000010FCF82ECA0, 16 bytes long.
 Data: <P M&#218;&#247;           > 50 04 4D DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000010FCF82E930, 16 bytes long.
 Data: <0 M&#218;&#247;           > 30 04 4D DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000010FCF82EC00, 16 bytes long.
 Data: <&#224; M&#218;&#247;           > E0 02 4D DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000010FCF82F060, 16 bytes long.
 Data: <  M&#218;&#247;           > 10 04 4D DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000010FCF82EC50, 16 bytes long.
 Data: <p M&#218;&#247;           > 70 04 4D DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000010FCF82E700, 16 bytes long.
 Data: < &#192;K&#218;&#247;           > 18 C0 4B DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra