Task 38582726

Name HIF2A_A34_A38_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND7994_0
Workunit 31546992
Created 13 Dec 2025, 10:29:29 UTC
Sent 13 Dec 2025, 10:29:35 UTC
Report deadline 18 Dec 2025, 10:29:35 UTC
Received 13 Dec 2025, 19:51:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628418
Run time 9 hours 7 min 47 sec
CPU time 8 hours 59 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,334.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 451.78 MB
Peak swap size 9.46 GB
Peak disk usage 4.37 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:35:56 (28056): wrapper (7.9.26016): starting
10:35:56 (28056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A38_0.pdb
QB_A34_A38_0.xml
QB_A34_A38_equil.pdb
QB_A34_A38.inpcrd
QB_A34_A38_input.yaml
QB_A34_A38_mdlambda.pdb
QB_A34_A38_min.pdb
QB_A34_A38_npt.pdb
QB_A34_A38.pdb
QB_A34_A38.prmtop
QB_A34_A38_sys.xml
QB_A34_A38_therm.pdb
run.bat
run.sh
10:35:58 (28056): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:35:58 (28056): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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.
19:25:28 (3324): wrapper (7.9.26016): starting
19:25:28 (3324): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC_DATA\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
19:50:07 (3324): C:/Windows/system32/cmd.exe exited; CPU time 1430.859375
19:50:07 (3324): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 26826143 bytes.
Dumping objects ->
{3850010} normal block at 0x000001783E2E1640, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3849999} normal block at 0x000001783E4261D0, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3849988} normal block at 0x000001783E4260B0, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3849977} normal block at 0x000001783E426410, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3849966} normal block at 0x000001783E425ED0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3849935} normal block at 0x000001783E2E13A0, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3849924} normal block at 0x000001783E383070, 180 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) : {3849921} normal block at 0x000001783C7176D0, 8 bytes long.
 Data: <  l<x   > 00 00 6C 3C 78 01 00 00 
{3849279} normal block at 0x000001783E3838E0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848650} normal block at 0x000001783C716EB0, 8 bytes long.
 Data: <&#192;+C>x   > C0 2B 43 3E 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001783C721B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001783C706230, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001783C7237B0, 16 bytes long.
 Data: <x?r<x           > 78 3F 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001783C722DB0, 16 bytes long.
 Data: <P?r<x           > 50 3F 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001783C71B900, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001783C7238F0, 16 bytes long.
 Data: <(?r<x           > 28 3F 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001783C7236C0, 16 bytes long.
 Data: < ?r<x           > 00 3F 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001783C722D10, 16 bytes long.
 Data: <&#216;>r<x           > D8 3E 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001783C722C20, 16 bytes long.
 Data: <&#176;>r<x           > B0 3E 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001783C71D500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001783C723710, 16 bytes long.
 Data: <&#200;ap<x           > C8 61 70 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001783C71C6E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001783C7239E0, 16 bytes long.
 Data: <&#160;ap<x           > A0 61 70 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001783C722CC0, 16 bytes long.
 Data: <xap<x           > 78 61 70 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001783C722FE0, 16 bytes long.
 Data: <Pap<x           > 50 61 70 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001783C723170, 16 bytes long.
 Data: <(ap<x           > 28 61 70 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001783C7235D0, 16 bytes long.
 Data: < ap<x           > 00 61 70 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001783C722BD0, 16 bytes long.
 Data: <&#216;`p<x           > D8 60 70 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001783C71BFC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001783C723990, 16 bytes long.
 Data: <&#176;`p<x           > B0 60 70 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001783C7060B0, 320 bytes long.
 Data: < 9r<x   &#192;&#191;q<x   > 90 39 72 3C 78 01 00 00 C0 BF 71 3C 78 01 00 00 
{279} normal block at 0x000001783C7232B0, 16 bytes long.
 Data: < >r<x           > 90 3E 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001783C7234E0, 16 bytes long.
 Data: <h>r<x           > 68 3E 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001783C71BF00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001783C723760, 16 bytes long.
 Data: <@>r<x           > 40 3E 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001783C71C4A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001783C722E00, 16 bytes long.
 Data: < =r<x           > 88 3D 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001783C723350, 16 bytes long.
 Data: <`=r<x           > 60 3D 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001783C723620, 16 bytes long.
 Data: <8=r<x           > 38 3D 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001783C722C70, 16 bytes long.
 Data: < =r<x           > 10 3D 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001783C723580, 16 bytes long.
 Data: <&#232;<r<x           > E8 3C 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001783C723260, 16 bytes long.
 Data: <&#192;<r<x           > C0 3C 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001783C722F90, 16 bytes long.
 Data: <&#176;&#218;q<x           > B0 DA 71 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001783C71DAB0, 40 bytes long.
 Data: < /r<x   &#160; .>x   > 90 2F 72 3C 78 01 00 00 A0 13 2E 3E 78 01 00 00 
{265} normal block at 0x000001783C7231C0, 16 bytes long.
 Data: <&#160;<r<x           > A0 3C 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001783C7230D0, 16 bytes long.
 Data: <x<r<x           > 78 3C 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001783C71C2C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001783C722F40, 16 bytes long.
 Data: <P<r<x           > 50 3C 72 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001783C723C50, 992 bytes long.
 Data: <@/r<x   &#192;&#194;q<x   > 40 2F 72 3C 78 01 00 00 C0 C2 71 3C 78 01 00 00 
{97} normal block at 0x000001783C71BA80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001783C717950, 16 bytes long.
 Data: <@&#218;q<x           > 40 DA 71 3C 78 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001783C71DA40, 40 bytes long.
 Data: <Pyq<x    &#186;q<x   > 50 79 71 3C 78 01 00 00 80 BA 71 3C 78 01 00 00 
{74} normal block at 0x000001783C716FA0, 16 bytes long.
 Data: < &#234; =&#247;           > 80 EA 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001783C717900, 16 bytes long.
 Data: <@&#233; =&#247;           > 40 E9 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001783C716F50, 16 bytes long.
 Data: <&#248;W =&#247;           > F8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001783C7179A0, 16 bytes long.
 Data: <&#216;W =&#247;           > D8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001783C7177C0, 16 bytes long.
 Data: <P  =&#247;           > 50 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001783C7170E0, 16 bytes long.
 Data: <0  =&#247;           > 30 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001783C7178B0, 16 bytes long.
 Data: <&#224;  =&#247;           > E0 02 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001783C717810, 16 bytes long.
 Data: <   =&#247;           > 10 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001783C716E60, 16 bytes long.
 Data: <p  =&#247;           > 70 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001783C717860, 16 bytes long.
 Data: < &#192; =&#247;           > 18 C0 17 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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