Task 38582194

Name HIF2A_A40_A25_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND2943_0
Workunit 31546546
Created 12 Dec 2025, 23:08:21 UTC
Sent 12 Dec 2025, 23:08:24 UTC
Report deadline 17 Dec 2025, 23:08:24 UTC
Received 13 Dec 2025, 3:06:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 3 hours 24 min 37 sec
CPU time 3 hours 22 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,331.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.57 MB
Peak swap size 6.60 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:15:32 (15988): wrapper (7.9.26016): starting
15:15:32 (15988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25_equil.pdb
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25_mdlambda.pdb
QB_A40_A25_min.pdb
QB_A40_A25_npt.pdb
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
QB_A40_A25_therm.pdb
run.bat
run.sh
15:15:34 (15988): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:15:34 (15988): 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
19:05:45 (15988): C:/Windows/system32/cmd.exe exited; CPU time 12130.515625
19:05:45 (15988): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 199949677 bytes.
Dumping objects ->
{3835576} normal block at 0x000002323C0159B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000002323C015EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000002323C015940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000002323C015860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000002323C015E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000002323DC86970, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x000002323DC34950, 235 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) : {3835487} normal block at 0x000002323C00E350, 8 bytes long.
 Data: <  &#251;;2   > 00 00 FB 3B 32 02 00 00 
{3834706} normal block at 0x000002323DC351A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002323C00EB20, 8 bytes long.
 Data: < &#213;&#255;;2   > 00 D5 FF 3B 32 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002323C001D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002323C003150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002323C016820, 16 bytes long.
 Data: <&#232;r <2           > E8 72 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002323C0166E0, 16 bytes long.
 Data: <&#192;r <2           > C0 72 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002323C012230, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002323C016190, 16 bytes long.
 Data: < r <2           > 98 72 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002323C0160A0, 16 bytes long.
 Data: <pr <2           > 70 72 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002323C016F50, 16 bytes long.
 Data: <Hr <2           > 48 72 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002323C016640, 16 bytes long.
 Data: < r <2           > 20 72 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002323C015A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002323C016E60, 16 bytes long.
 Data: <&#184;&#178;&#255;;2           > B8 B2 FF 3B 32 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002323C011E70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002323C016050, 16 bytes long.
 Data: < &#178;&#255;;2           > 90 B2 FF 3B 32 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002323C016550, 16 bytes long.
 Data: <h&#178;&#255;;2           > 68 B2 FF 3B 32 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002323C016140, 16 bytes long.
 Data: <@&#178;&#255;;2           > 40 B2 FF 3B 32 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002323C016AF0, 16 bytes long.
 Data: < &#178;&#255;;2           > 18 B2 FF 3B 32 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002323C016BE0, 16 bytes long.
 Data: <&#240;&#177;&#255;;2           > F0 B1 FF 3B 32 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002323C016500, 16 bytes long.
 Data: <&#200;&#177;&#255;;2           > C8 B1 FF 3B 32 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002323C012170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002323C016E10, 16 bytes long.
 Data: <&#160;&#177;&#255;;2           > A0 B1 FF 3B 32 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002323BFFB1A0, 320 bytes long.
 Data: < n <2   p! <2   > 10 6E 01 3C 32 02 00 00 70 21 01 3C 32 02 00 00 
{273} normal block at 0x000002323C016690, 16 bytes long.
 Data: < r <2           > 00 72 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002323C016410, 16 bytes long.
 Data: <&#216;q <2           > D8 71 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002323C0120B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002323C016AA0, 16 bytes long.
 Data: <&#176;q <2           > B0 71 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002323C011CF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002323C016000, 16 bytes long.
 Data: <&#248;p <2           > F8 70 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002323C016A50, 16 bytes long.
 Data: <&#208;p <2           > D0 70 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002323C016F00, 16 bytes long.
 Data: <&#168;p <2           > A8 70 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002323C0165A0, 16 bytes long.
 Data: < p <2           > 80 70 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002323C016D20, 16 bytes long.
 Data: <Xp <2           > 58 70 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002323C0161E0, 16 bytes long.
 Data: <0p <2           > 30 70 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002323C0164B0, 16 bytes long.
 Data: <&#240;W <2           > F0 57 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002323C0157F0, 40 bytes long.
 Data: <&#176;d <2   pi&#200;=2   > B0 64 01 3C 32 02 00 00 70 69 C8 3D 32 02 00 00 
{259} normal block at 0x000002323C016EB0, 16 bytes long.
 Data: < p <2           > 10 70 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002323C016DC0, 16 bytes long.
 Data: <&#232;o <2           > E8 6F 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002323C0119F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002323C016460, 16 bytes long.
 Data: <&#192;o <2           > C0 6F 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002323C016FC0, 992 bytes long.
 Data: <`d <2   &#240;  <2   > 60 64 01 3C 32 02 00 00 F0 19 01 3C 32 02 00 00 
{91} normal block at 0x000002323C0115D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002323C00E2B0, 16 bytes long.
 Data: <P  <2           > 50 13 01 3C 32 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002323C011350, 40 bytes long.
 Data: <&#176;&#226; <2   &#208;  <2   > B0 E2 00 3C 32 02 00 00 D0 15 01 3C 32 02 00 00 
{68} normal block at 0x000002323C00E530, 16 bytes long.
 Data: < &#234;aw&#246;           > 80 EA 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002323C00E080, 16 bytes long.
 Data: <@&#233;aw&#246;           > 40 E9 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002323C00DD60, 16 bytes long.
 Data: <&#248;W^w&#246;           > F8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002323C00E1C0, 16 bytes long.
 Data: <&#216;W^w&#246;           > D8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002323C00E120, 16 bytes long.
 Data: <P ^w&#246;           > 50 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002323C00E9E0, 16 bytes long.
 Data: <0 ^w&#246;           > 30 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002323C00EAD0, 16 bytes long.
 Data: <&#224; ^w&#246;           > E0 02 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002323C00DCC0, 16 bytes long.
 Data: <  ^w&#246;           > 10 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002323C00E670, 16 bytes long.
 Data: <p ^w&#246;           > 70 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002323C00DEF0, 16 bytes long.
 Data: < &#192;\w&#246;           > 18 C0 5C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra