Task 38583019

Name HIF2A_A40_A25_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND5267_0
Workunit 31547229
Created 13 Dec 2025, 17:21:27 UTC
Sent 13 Dec 2025, 17:21:32 UTC
Report deadline 18 Dec 2025, 17:21:32 UTC
Received 14 Dec 2025, 1:19:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618046
Run time 1 hours 57 min 8 sec
CPU time 1 hours 52 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,121.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.69 MB
Peak swap size 11.10 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:22:23 (17536): wrapper (7.9.26016): starting
00:22:23 (17536): 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
00:22:24 (17536): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:22:24 (17536): 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\1\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\1\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
02:18:47 (17536): C:/Windows/system32/cmd.exe exited; CPU time 6772.171875
02:18:47 (17536): 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: 145356857 bytes.
Dumping objects ->
{3835276} normal block at 0x000001FD3E4556C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001FD3E455650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001FD3E4555E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001FD3E455500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001FD3E4553B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001FD400A7BB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001FD400BF450, 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) : {3835187} normal block at 0x000001FD3E44E4A0, 8 bytes long.
 Data: <  ;>&#253;   > 00 00 3B 3E FD 01 00 00 
{3834566} normal block at 0x000001FD400BECC0, 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 0x000001FD3E44D910, 8 bytes long.
 Data: <p&#218;C>&#253;   > 70 DA 43 3E FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FD3E441360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FD3E441C80, 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 0x000001FD3E455C20, 16 bytes long.
 Data: <&#184;nE>&#253;           > B8 6E 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FD3E455BD0, 16 bytes long.
 Data: < nE>&#253;           > 90 6E 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FD3E44FAD0, 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 0x000001FD3E456B20, 16 bytes long.
 Data: <hnE>&#253;           > 68 6E 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FD3E456850, 16 bytes long.
 Data: <@nE>&#253;           > 40 6E 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FD3E456260, 16 bytes long.
 Data: < nE>&#253;           > 18 6E 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FD3E456990, 16 bytes long.
 Data: <&#240;mE>&#253;           > F0 6D 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FD3E455180, 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 0x000001FD3E4568F0, 16 bytes long.
 Data: <&#200;&#245;C>&#253;           > C8 F5 43 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FD3E4502B0, 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 0x000001FD3E4561C0, 16 bytes long.
 Data: <&#160;&#245;C>&#253;           > A0 F5 43 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FD3E456030, 16 bytes long.
 Data: <x&#245;C>&#253;           > 78 F5 43 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FD3E455F40, 16 bytes long.
 Data: <P&#245;C>&#253;           > 50 F5 43 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD3E455EA0, 16 bytes long.
 Data: <(&#245;C>&#253;           > 28 F5 43 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD3E4567B0, 16 bytes long.
 Data: < &#245;C>&#253;           > 00 F5 43 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD3E455E50, 16 bytes long.
 Data: <&#216;&#244;C>&#253;           > D8 F4 43 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FD3E44FFB0, 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 0x000001FD3E4568A0, 16 bytes long.
 Data: <&#176;&#244;C>&#253;           > B0 F4 43 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FD3E43F4B0, 320 bytes long.
 Data: <&#160;hE>&#253;   &#176;&#255;D>&#253;   > A0 68 45 3E FD 01 00 00 B0 FF 44 3E FD 01 00 00 
{276} normal block at 0x000001FD3E455D60, 16 bytes long.
 Data: <&#208;mE>&#253;           > D0 6D 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FD3E4565D0, 16 bytes long.
 Data: <&#168;mE>&#253;           > A8 6D 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FD3E450730, 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 0x000001FD3E456490, 16 bytes long.
 Data: < mE>&#253;           > 80 6D 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FD3E4503D0, 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 0x000001FD3E455EF0, 16 bytes long.
 Data: <&#200;lE>&#253;           > C8 6C 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD3E456A80, 16 bytes long.
 Data: <&#160;lE>&#253;           > A0 6C 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FD3E456AD0, 16 bytes long.
 Data: <xlE>&#253;           > 78 6C 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FD3E456800, 16 bytes long.
 Data: <PlE>&#253;           > 50 6C 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD3E455D10, 16 bytes long.
 Data: <(lE>&#253;           > 28 6C 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FD3E456710, 16 bytes long.
 Data: < lE>&#253;           > 00 6C 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FD3E456940, 16 bytes long.
 Data: <@SE>&#253;           > 40 53 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FD3E455340, 40 bytes long.
 Data: <@iE>&#253;   &#176;{ @&#253;   > 40 69 45 3E FD 01 00 00 B0 7B 0A 40 FD 01 00 00 
{262} normal block at 0x000001FD3E456670, 16 bytes long.
 Data: <&#224;kE>&#253;           > E0 6B 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FD3E456170, 16 bytes long.
 Data: <&#184;kE>&#253;           > B8 6B 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FD3E44FF50, 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 0x000001FD3E456580, 16 bytes long.
 Data: < kE>&#253;           > 90 6B 45 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FD3E456B90, 992 bytes long.
 Data: < eE>&#253;   P&#255;D>&#253;   > 80 65 45 3E FD 01 00 00 50 FF 44 3E FD 01 00 00 
{94} normal block at 0x000001FD3E44FEF0, 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 0x000001FD3E44E3B0, 16 bytes long.
 Data: <&#208;&#213;C>&#253;           > D0 D5 43 3E FD 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001FD3E43D5D0, 40 bytes long.
 Data: <&#176;&#227;D>&#253;   &#240;&#254;D>&#253;   > B0 E3 44 3E FD 01 00 00 F0 FE 44 3E FD 01 00 00 
{71} normal block at 0x000001FD3E44DC30, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 06 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FD3E44E180, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 06 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FD3E44D8C0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FD3E44E0E0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FD3E44D6E0, 16 bytes long.
 Data: <P   &#246;           > 50 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FD3E44E090, 16 bytes long.
 Data: <0   &#246;           > 30 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FD3E44E400, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FD3E44E130, 16 bytes long.
 Data: <    &#246;           > 10 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FD3E44D690, 16 bytes long.
 Data: <p   &#246;           > 70 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FD3E44E450, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 01 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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