Task 38581481

Name HIF2A_A31_A16_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND6059_0
Workunit 31546002
Created 12 Dec 2025, 10:49:40 UTC
Sent 12 Dec 2025, 10:50:15 UTC
Report deadline 17 Dec 2025, 10:50:15 UTC
Received 12 Dec 2025, 22:38:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 5 hours 55 min 11 sec
CPU time 5 hours 55 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,507.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 621.84 MB
Peak swap size 12.62 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:43:45 (19816): wrapper (7.9.26016): starting
01:43:45 (19816): 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
01:43:46 (19816): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:43:46 (19816): 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\34\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\34\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
07:36:32 (19816): C:/Windows/system32/cmd.exe exited; CPU time 21311.296875
07:36:32 (19816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 379498011 bytes.
Dumping objects ->
{3835584} normal block at 0x000002168E99AEB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835573} normal block at 0x000002168E99A350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835562} normal block at 0x000002168E99B150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835551} normal block at 0x000002168E99B0E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x000002168E99A900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835509} normal block at 0x0000021690A5E440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x000002168E95F5D0, 104 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) : {3835495} normal block at 0x000002168E96F020, 8 bytes long.
 Data: <        > 00 00 92 8E 16 02 00 00 
{3834781} normal block at 0x000002168E95F7E0, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834089} normal block at 0x000002168E96EFD0, 8 bytes long.
 Data: < &#172;&#175;     > 10 AC AF 90 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000002168E9633E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002168E960E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000002168E9774F0, 16 bytes long.
 Data: <&#168;               > A8 80 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002168E977C20, 16 bytes long.
 Data: <                > 80 80 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002168E9715B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000002168E976F00, 16 bytes long.
 Data: <X               > 58 80 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002168E977C70, 16 bytes long.
 Data: <0               > 30 80 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002168E977A90, 16 bytes long.
 Data: <                > 08 80 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002168E977630, 16 bytes long.
 Data: <                > E0 7F 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002168E9758F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000002168E9770E0, 16 bytes long.
 Data: < &#186;              > E8 BA 95 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002168E970BF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000002168E977950, 16 bytes long.
 Data: <&#192;&#186;              > C0 BA 95 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002168E9777C0, 16 bytes long.
 Data: < &#186;              > 98 BA 95 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002168E976DC0, 16 bytes long.
 Data: <p&#186;              > 70 BA 95 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002168E977770, 16 bytes long.
 Data: <H&#186;              > 48 BA 95 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002168E977590, 16 bytes long.
 Data: < &#186;              > 20 BA 95 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002168E977720, 16 bytes long.
 Data: < &#185;              > F8 B9 95 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002168E971550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000002168E977090, 16 bytes long.
 Data: <&#208;&#185;              > D0 B9 95 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002168E95B9D0, 320 bytes long.
 Data: < p      P       > 90 70 97 8E 16 02 00 00 50 15 97 8E 16 02 00 00 
{284} normal block at 0x000002168E977900, 16 bytes long.
 Data: <&#192;               > C0 7F 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002168E977450, 16 bytes long.
 Data: <                > 98 7F 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002168E971430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000002168E977BD0, 16 bytes long.
 Data: <p               > 70 7F 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002168E971310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000002168E977220, 16 bytes long.
 Data: <&#184;~              > B8 7E 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002168E977400, 16 bytes long.
 Data: < ~              > 90 7E 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002168E977CC0, 16 bytes long.
 Data: <h~              > 68 7E 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002168E977540, 16 bytes long.
 Data: <@~              > 40 7E 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002168E9779A0, 16 bytes long.
 Data: < ~              > 18 7E 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002168E9775E0, 16 bytes long.
 Data: < }              > F0 7D 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002168E977680, 16 bytes long.
 Data: < X              > 80 58 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002168E975880, 40 bytes long.
 Data: < v      @ &#165;     > 80 76 97 8E 16 02 00 00 40 E4 A5 90 16 02 00 00 
{270} normal block at 0x000002168E977AE0, 16 bytes long.
 Data: <&#208;}              > D0 7D 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002168E9773B0, 16 bytes long.
 Data: <&#168;}              > A8 7D 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002168E970B30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000002168E9771D0, 16 bytes long.
 Data: < }              > 80 7D 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002168E977D80, 992 bytes long.
 Data: <&#208;q      0       > D0 71 97 8E 16 02 00 00 30 0B 97 8E 16 02 00 00 
{102} normal block at 0x000002168E9716D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000002168E96EDA0, 16 bytes long.
 Data: < U              > E0 55 97 8E 16 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000002168E9755E0, 40 bytes long.
 Data: <        &#208;       > A0 ED 96 8E 16 02 00 00 D0 16 97 8E 16 02 00 00 
{77} normal block at 0x000002168E96E7B0, 16 bytes long.
 Data: <  (&#211;            > 80 EA 28 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002168E96E760, 16 bytes long.
 Data: <@ (&#211;            > 40 E9 28 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002168E96EC10, 16 bytes long.
 Data: < W%&#211;            > F8 57 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002168E96EF80, 16 bytes long.
 Data: <&#216;W%&#211;            > D8 57 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002168E96EEE0, 16 bytes long.
 Data: <P %&#211;            > 50 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002168E96F160, 16 bytes long.
 Data: <0 %&#211;            > 30 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002168E96EBC0, 16 bytes long.
 Data: <  %&#211;            > E0 02 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002168E96E710, 16 bytes long.
 Data: <  %&#211;            > 10 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002168E96EE90, 16 bytes long.
 Data: <p %&#211;            > 70 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002168E96F0C0, 16 bytes long.
 Data: < &#192;#&#211;            > 18 C0 23 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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