Task 38582434

Name HIF2A_A31_A16_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND9829_0
Workunit 31546749
Created 13 Dec 2025, 4:30:55 UTC
Sent 13 Dec 2025, 4:30:59 UTC
Report deadline 18 Dec 2025, 4:30:59 UTC
Received 13 Dec 2025, 13:18:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621809
Run time 5 hours 8 min 54 sec
CPU time 5 hours 8 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,047.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.19 MB
Peak swap size 12.59 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:11:03 (9884): wrapper (7.9.26016): starting
03:11:03 (9884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A16_0.pdb
QB_A31_A16_0.xml
QB_A31_A16_equil.pdb
QB_A31_A16.inpcrd
QB_A31_A16_input.yaml
QB_A31_A16_mdlambda.pdb
QB_A31_A16_min.pdb
QB_A31_A16_npt.pdb
QB_A31_A16.pdb
QB_A31_A16.prmtop
QB_A31_A16_sys.xml
QB_A31_A16_therm.pdb
run.bat
run.sh
03:11:05 (9884): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:11:05 (9884): 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\3\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\3\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
08:17:58 (9884): C:/Windows/system32/cmd.exe exited; CPU time 18509.078125
08:17:58 (9884): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 237213357 bytes.
Dumping objects ->
{3835528} normal block at 0x00000000005B5400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835517} normal block at 0x00000000005B5390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x00000000005B56A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835495} normal block at 0x00000000005B52B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x00000000005B5240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835453} normal block at 0x00000000025A5D20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x000000000060DB40, 141 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) : {3835439} normal block at 0x00000000005AE270, 8 bytes long.
 Data: <  T     > 00 00 54 00 00 00 00 00 
{3834693} normal block at 0x000000000060E360, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x00000000005AE180, 8 bytes long.
 Data: <`Xc     > 60 58 63 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000000005A2390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000000000059FFB0, 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 0x00000000005B6CC0, 16 bytes long.
 Data: < r[             > 08 72 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000000005B6720, 16 bytes long.
 Data: <&#224;q[             > E0 71 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000000005AFEB0, 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 0x00000000005B5DC0, 16 bytes long.
 Data: <&#184;q[             > B8 71 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000000005B6090, 16 bytes long.
 Data: < q[             > 90 71 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000000005B66D0, 16 bytes long.
 Data: <hq[             > 68 71 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000000005B6B30, 16 bytes long.
 Data: <@q[             > 40 71 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000000005B57F0, 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 0x00000000005B5FF0, 16 bytes long.
 Data: <H&#238;Y             > 48 EE 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000000005B07B0, 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 0x00000000005B61D0, 16 bytes long.
 Data: < &#238;Y             > 20 EE 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000000005B6680, 16 bytes long.
 Data: <&#248;&#237;Y             > F8 ED 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005B6040, 16 bytes long.
 Data: <&#208;&#237;Y             > D0 ED 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005B6950, 16 bytes long.
 Data: <&#168;&#237;Y             > A8 ED 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000000005B6630, 16 bytes long.
 Data: < &#237;Y             > 80 ED 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000005B5FA0, 16 bytes long.
 Data: <X&#237;Y             > 58 ED 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000005B0750, 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 0x00000000005B69A0, 16 bytes long.
 Data: <0&#237;Y             > 30 ED 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000000000059ED30, 320 bytes long.
 Data: <&#160;i[     P [     > A0 69 5B 00 00 00 00 00 50 07 5B 00 00 00 00 00 
{279} normal block at 0x00000000005B5F50, 16 bytes long.
 Data: < q[             > 20 71 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000005B6770, 16 bytes long.
 Data: <&#248;p[             > F8 70 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000005B06F0, 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 0x00000000005B5EB0, 16 bytes long.
 Data: <&#208;p[             > D0 70 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005B0450, 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 0x00000000005B6590, 16 bytes long.
 Data: < p[             > 18 70 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005B6400, 16 bytes long.
 Data: <&#240;o[             > F0 6F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000000005B5F00, 16 bytes long.
 Data: <&#200;o[             > C8 6F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000005B6540, 16 bytes long.
 Data: <&#160;o[             > A0 6F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000005B68B0, 16 bytes long.
 Data: <xo[             > 78 6F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000000005B5E60, 16 bytes long.
 Data: <Po[             > 50 6F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000000005B5D70, 16 bytes long.
 Data: < W[             > 80 57 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005B5780, 40 bytes long.
 Data: <p][      ]Z     > 70 5D 5B 00 00 00 00 00 20 5D 5A 02 00 00 00 00 
{265} normal block at 0x00000000005B6AE0, 16 bytes long.
 Data: <0o[             > 30 6F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000005B65E0, 16 bytes long.
 Data: < o[             > 08 6F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005AFC70, 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 0x00000000005B6BD0, 16 bytes long.
 Data: <&#224;n[             > E0 6E 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000005B6EE0, 992 bytes long.
 Data: <&#208;k[     p&#252;Z     > D0 6B 5B 00 00 00 00 00 70 FC 5A 00 00 00 00 00 
{97} normal block at 0x00000000005B0630, 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 0x00000000005AD870, 16 bytes long.
 Data: <&#224;&#233;Y             > E0 E9 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000000000059E9E0, 40 bytes long.
 Data: <p&#216;Z     0 [     > 70 D8 5A 00 00 00 00 00 30 06 5B 00 00 00 00 00 
{74} normal block at 0x00000000005AE310, 16 bytes long.
 Data: < &#234; 9&#247;           > 80 EA 08 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000000005AD910, 16 bytes long.
 Data: <@&#233; 9&#247;           > 40 E9 08 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000000005ADE60, 16 bytes long.
 Data: <&#248;W 9&#247;           > F8 57 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000000005AD820, 16 bytes long.
 Data: <&#216;W 9&#247;           > D8 57 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000000005AE4A0, 16 bytes long.
 Data: <P  9&#247;           > 50 04 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000000005AE4F0, 16 bytes long.
 Data: <0  9&#247;           > 30 04 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000000005AE090, 16 bytes long.
 Data: <&#224;  9&#247;           > E0 02 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000000005AE540, 16 bytes long.
 Data: <   9&#247;           > 10 04 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000000005AD7D0, 16 bytes long.
 Data: <p  9&#247;           > 70 04 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000000005ADC30, 16 bytes long.
 Data: < &#192; 9&#247;           > 18 C0 03 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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