Task 38583831

Name HIF2A_A16_A27_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND9254_0
Workunit 31547855
Created 14 Dec 2025, 18:58:11 UTC
Sent 14 Dec 2025, 18:58:13 UTC
Report deadline 19 Dec 2025, 18:58:13 UTC
Received 17 Dec 2025, 22:13:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 435554
Run time 6 hours 12 min 40 sec
CPU time 6 hours 4 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,377.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 423.67 MB
Peak swap size 5.01 GB
Peak disk usage 4.34 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
20:00:35 (24472): wrapper (7.9.26016): starting
20:00:35 (24472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A27_0.pdb
QB_A16_A27_0.xml
QB_A16_A27_equil.pdb
QB_A16_A27.inpcrd
QB_A16_A27_input.yaml
QB_A16_A27_mdlambda.pdb
QB_A16_A27_min.pdb
QB_A16_A27_npt.pdb
QB_A16_A27.pdb
QB_A16_A27.prmtop
QB_A16_A27_sys.xml
QB_A16_A27_therm.pdb
run.bat
run.sh
20:00:38 (24472): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:00:38 (24472): 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\7\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\7\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.
00:23:37 (24472): BOINC client no longer exists - exiting
00:23:37 (24472): timer handler: client dead, exiting
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835419} normal block at 0x0000025051A592F0, 8 bytes long.
 Data: <  RSP   > 00 00 52 53 50 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x00000250536F6060, 1080 bytes long.
 Data: <8"              > 38 22 00 00 CD CD CD CD C4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000025051A63F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:24:51 (10116): wrapper (7.9.26016): starting
10:24:51 (10116): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\7\tmp" existiert bereits.
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
12:24:18 (10116): C:/Windows/system32/cmd.exe exited; CPU time 7002.484375
12:24:18 (10116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 133716242 bytes.
Dumping objects ->
{3850191} normal block at 0x00000209A5390990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850180} normal block at 0x00000209A5390D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850169} normal block at 0x00000209A5390BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850158} normal block at 0x00000209A5390E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850147} normal block at 0x00000209A5391090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850116} normal block at 0x00000209A5487160, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850105} normal block at 0x00000209A54E1B20, 215 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) : {3850102} normal block at 0x00000209A3847C30, 8 bytes long.
 Data: <  Z&#165;	   > 00 00 5A A5 09 02 00 00 
{3849384} normal block at 0x00000209A54E1A00, 215 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848654} normal block at 0x00000209A3847A50, 8 bytes long.
 Data: < HN&#165;	   > 10 48 4E A5 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000209A38525D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000209A384E300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000209A3853B60, 16 bytes long.
 Data: <xL&#133;&#163;	           > 78 4C 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000209A3853AC0, 16 bytes long.
 Data: <PL&#133;&#163;	           > 50 4C 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000209A384CB60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000209A3853A20, 16 bytes long.
 Data: <(L&#133;&#163;	           > 28 4C 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000209A3853C50, 16 bytes long.
 Data: < L&#133;&#163;	           > 00 4C 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000209A3853930, 16 bytes long.
 Data: <&#216;K&#133;&#163;	           > D8 4B 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000209A3853890, 16 bytes long.
 Data: <&#176;K&#133;&#163;	           > B0 4B 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000209A384D200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000209A3854330, 16 bytes long.
 Data: < &#226;&#132;&#163;	           > 98 E2 84 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000209A384C0E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000209A3854240, 16 bytes long.
 Data: <p&#226;&#132;&#163;	           > 70 E2 84 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000209A38537A0, 16 bytes long.
 Data: <H&#226;&#132;&#163;	           > 48 E2 84 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000209A38539D0, 16 bytes long.
 Data: < &#226;&#132;&#163;	           > 20 E2 84 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000209A38540B0, 16 bytes long.
 Data: <&#248;&#225;&#132;&#163;	           > F8 E1 84 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000209A38535C0, 16 bytes long.
 Data: <&#208;&#225;&#132;&#163;	           > D0 E1 84 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000209A3853700, 16 bytes long.
 Data: <&#168;&#225;&#132;&#163;	           > A8 E1 84 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000209A384C080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000209A3853D40, 16 bytes long.
 Data: < &#225;&#132;&#163;	           > 80 E1 84 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000209A384E180, 320 bytes long.
 Data: <@=&#133;&#163;	    &#192;&#132;&#163;	   > 40 3D 85 A3 09 02 00 00 80 C0 84 A3 09 02 00 00 
{281} normal block at 0x00000209A3853520, 16 bytes long.
 Data: < K&#133;&#163;	           > 90 4B 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209A3853570, 16 bytes long.
 Data: <hK&#133;&#163;	           > 68 4B 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000209A384C260, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000209A38537F0, 16 bytes long.
 Data: <@K&#133;&#163;	           > 40 4B 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000209A384C500, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000209A3853F70, 16 bytes long.
 Data: < J&#133;&#163;	           > 88 4A 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000209A38534D0, 16 bytes long.
 Data: <`J&#133;&#163;	           > 60 4A 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000209A3853480, 16 bytes long.
 Data: <8J&#133;&#163;	           > 38 4A 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000209A38541F0, 16 bytes long.
 Data: < J&#133;&#163;	           > 10 4A 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000209A3853C00, 16 bytes long.
 Data: <&#232;I&#133;&#163;	           > E8 49 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000209A38542E0, 16 bytes long.
 Data: <&#192;I&#133;&#163;	           > C0 49 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000209A38533E0, 16 bytes long.
 Data: <&#208;&#207;&#132;&#163;	           > D0 CF 84 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000209A384CFD0, 40 bytes long.
 Data: <&#224;3&#133;&#163;	   `qH&#165;	   > E0 33 85 A3 09 02 00 00 60 71 48 A5 09 02 00 00 
{267} normal block at 0x00000209A38538E0, 16 bytes long.
 Data: <&#160;I&#133;&#163;	           > A0 49 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000209A3853610, 16 bytes long.
 Data: <xI&#133;&#163;	           > 78 49 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000209A384C7A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000209A3853E30, 16 bytes long.
 Data: <PI&#133;&#163;	           > 50 49 85 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000209A3854950, 992 bytes long.
 Data: <0>&#133;&#163;	   &#160;&#199;&#132;&#163;	   > 30 3E 85 A3 09 02 00 00 A0 C7 84 A3 09 02 00 00 
{99} normal block at 0x00000209A384CC80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000209A3847F00, 16 bytes long.
 Data: <&#208;&#214;&#132;&#163;	           > D0 D6 84 A3 09 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000209A384D6D0, 40 bytes long.
 Data: <  &#132;&#163;	    &#204;&#132;&#163;	   > 00 7F 84 A3 09 02 00 00 80 CC 84 A3 09 02 00 00 
{76} normal block at 0x00000209A3847640, 16 bytes long.
 Data: < &#234;&#251;B&#247;           > 80 EA FB 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000209A38475F0, 16 bytes long.
 Data: <@&#233;&#251;B&#247;           > 40 E9 FB 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000209A3847E60, 16 bytes long.
 Data: <&#248;W&#248;B&#247;           > F8 57 F8 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000209A3847FA0, 16 bytes long.
 Data: <&#216;W&#248;B&#247;           > D8 57 F8 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000209A3847C80, 16 bytes long.
 Data: <P &#248;B&#247;           > 50 04 F8 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000209A3847AF0, 16 bytes long.
 Data: <0 &#248;B&#247;           > 30 04 F8 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000209A3847AA0, 16 bytes long.
 Data: <&#224; &#248;B&#247;           > E0 02 F8 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000209A3847D70, 16 bytes long.
 Data: <  &#248;B&#247;           > 10 04 F8 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000209A3847820, 16 bytes long.
 Data: <p &#248;B&#247;           > 70 04 F8 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000209A3847500, 16 bytes long.
 Data: < &#192;&#246;B&#247;           > 18 C0 F6 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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