Task 38581902

Name HIF2A_A14_A09_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND4038_0
Workunit 31546296
Created 12 Dec 2025, 17:07:46 UTC
Sent 12 Dec 2025, 17:07:50 UTC
Report deadline 17 Dec 2025, 17:07:50 UTC
Received 13 Dec 2025, 17:50:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633425
Run time 2 hours 17 min 33 sec
CPU time 2 hours 17 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,292.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.19 MB
Peak swap size 6.64 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:33:35 (5396): wrapper (7.9.26016): starting
16:33:35 (5396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
16:33:36 (5396): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:33:36 (5396): 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
18:50:10 (5396): C:/Windows/system32/cmd.exe exited; CPU time 8221.078125
18:50:10 (5396): 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: 176015021 bytes.
Dumping objects ->
{3835492} normal block at 0x000001BA520096C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001BA52009500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001BA52009650, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835459} normal block at 0x000001BA50395370, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835448} normal block at 0x000001BA50395290, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835417} normal block at 0x000001BA5201B5F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x000001BA503FAB60, 140 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) : {3835403} normal block at 0x000001BA5038DDC0, 8 bytes long.
 Data: <  &#240;Q&#186;   > 00 00 F0 51 BA 01 00 00 
{3834694} normal block at 0x000001BA503FAEA0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001BA5038DAF0, 8 bytes long.
 Data: <&#160;&#234;&#239;Q&#186;   > A0 EA EF 51 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001BA50380FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BA50382270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001BA503967D0, 16 bytes long.
 Data: <hk9P&#186;           > 68 6B 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BA50396190, 16 bytes long.
 Data: <@k9P&#186;           > 40 6B 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BA5038FEF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001BA50396140, 16 bytes long.
 Data: < k9P&#186;           > 18 6B 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BA50396230, 16 bytes long.
 Data: <&#240;j9P&#186;           > F0 6A 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BA50395C40, 16 bytes long.
 Data: <&#200;j9P&#186;           > C8 6A 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BA50395E20, 16 bytes long.
 Data: <&#160;j9P&#186;           > A0 6A 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BA50394F10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001BA50396780, 16 bytes long.
 Data: <&#168;&#186;7P&#186;           > A8 BA 37 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BA50390550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001BA503966E0, 16 bytes long.
 Data: < &#186;7P&#186;           > 80 BA 37 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BA503960F0, 16 bytes long.
 Data: <X&#186;7P&#186;           > 58 BA 37 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BA503961E0, 16 bytes long.
 Data: <0&#186;7P&#186;           > 30 BA 37 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BA50395B50, 16 bytes long.
 Data: < &#186;7P&#186;           > 08 BA 37 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BA503960A0, 16 bytes long.
 Data: <&#224;&#185;7P&#186;           > E0 B9 37 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BA50396050, 16 bytes long.
 Data: <&#184;&#185;7P&#186;           > B8 B9 37 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BA503904F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001BA503963C0, 16 bytes long.
 Data: < &#185;7P&#186;           > 90 B9 37 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BA5037B990, 320 bytes long.
 Data: <&#192;c9P&#186;   &#240; 9P&#186;   > C0 63 39 50 BA 01 00 00 F0 04 39 50 BA 01 00 00 
{278} normal block at 0x000001BA50396730, 16 bytes long.
 Data: < j9P&#186;           > 80 6A 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BA50395B00, 16 bytes long.
 Data: <Xj9P&#186;           > 58 6A 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BA50390430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001BA50396640, 16 bytes long.
 Data: <0j9P&#186;           > 30 6A 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BA50390310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001BA50396000, 16 bytes long.
 Data: <xi9P&#186;           > 78 69 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BA50395970, 16 bytes long.
 Data: <Pi9P&#186;           > 50 69 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BA50395FB0, 16 bytes long.
 Data: <(i9P&#186;           > 28 69 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BA50395A10, 16 bytes long.
 Data: < i9P&#186;           > 00 69 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BA503959C0, 16 bytes long.
 Data: <&#216;h9P&#186;           > D8 68 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BA503962D0, 16 bytes long.
 Data: <&#176;h9P&#186;           > B0 68 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BA503965F0, 16 bytes long.
 Data: <&#224;L9P&#186;           > E0 4C 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BA50394CE0, 40 bytes long.
 Data: <&#240;e9P&#186;   &#240;&#181; R&#186;   > F0 65 39 50 BA 01 00 00 F0 B5 01 52 BA 01 00 00 
{264} normal block at 0x000001BA50395D30, 16 bytes long.
 Data: < h9P&#186;           > 90 68 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BA50395CE0, 16 bytes long.
 Data: <hh9P&#186;           > 68 68 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BA503902B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001BA50395D80, 16 bytes long.
 Data: <@h9P&#186;           > 40 68 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BA50396840, 992 bytes long.
 Data: < ]9P&#186;   &#176; 9P&#186;   > 80 5D 39 50 BA 01 00 00 B0 02 39 50 BA 01 00 00 
{96} normal block at 0x000001BA50390730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001BA5038E0E0, 16 bytes long.
 Data: < S9P&#186;           > 00 53 39 50 BA 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001BA50395300, 40 bytes long.
 Data: <&#224;&#224;8P&#186;   0 9P&#186;   > E0 E0 38 50 BA 01 00 00 30 07 39 50 BA 01 00 00 
{73} normal block at 0x000001BA5038DEB0, 16 bytes long.
 Data: < &#234;/2&#246;           > 80 EA 2F 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BA5038E4A0, 16 bytes long.
 Data: <@&#233;/2&#246;           > 40 E9 2F 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BA5038E090, 16 bytes long.
 Data: <&#248;W,2&#246;           > F8 57 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BA5038DFA0, 16 bytes long.
 Data: <&#216;W,2&#246;           > D8 57 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BA5038DF50, 16 bytes long.
 Data: <P ,2&#246;           > 50 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BA5038D7D0, 16 bytes long.
 Data: <0 ,2&#246;           > 30 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BA5038E180, 16 bytes long.
 Data: <&#224; ,2&#246;           > E0 02 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BA5038D8C0, 16 bytes long.
 Data: <  ,2&#246;           > 10 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BA5038D780, 16 bytes long.
 Data: <p ,2&#246;           > 70 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BA5038D870, 16 bytes long.
 Data: < &#192;*2&#246;           > 18 C0 2A 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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