Task 38582172

Name HIF2A_A29_A22_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0250_0
Workunit 31546528
Created 12 Dec 2025, 22:39:38 UTC
Sent 12 Dec 2025, 22:39:43 UTC
Report deadline 17 Dec 2025, 22:39:43 UTC
Received 13 Dec 2025, 6:54:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 565703
Run time 1 hours 42 min 44 sec
CPU time 1 hours 42 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.57 MB
Peak swap size 12.79 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:12:41 (1529380): wrapper (7.9.26016): starting
06:12:41 (1529380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A22_0.pdb
QB_A29_A22_0.xml
QB_A29_A22_equil.pdb
QB_A29_A22.inpcrd
QB_A29_A22_input.yaml
QB_A29_A22_mdlambda.pdb
QB_A29_A22_min.pdb
QB_A29_A22_npt.pdb
QB_A29_A22.pdb
QB_A29_A22.prmtop
QB_A29_A22_sys.xml
QB_A29_A22_therm.pdb
run.bat
run.sh
06:12:42 (1529380): Library/usr/bin/tar.exe exited; CPU time 0.093750
06:12:42 (1529380): 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
07:53:40 (1529380): C:/Windows/system32/cmd.exe exited; CPU time 6164.703125
07:53:40 (1529380): 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: 130584695 bytes.
Dumping objects ->
{3835592} normal block at 0x000002523F680920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x000002523F680CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000002523F681100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835559} normal block at 0x000002523F680F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000002523F681560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835517} normal block at 0x000002523F7372A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x000002523DAF8030, 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) : {3835503} normal block at 0x000002523DA9FE20, 8 bytes long.
 Data: <  &#244;=R   > 00 00 F4 3D 52 02 00 00 
{3834721} normal block at 0x000002523DAF7CF0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x000002523DAA0690, 8 bytes long.
 Data: <&#160;4}?R   > A0 34 7D 3F 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000002523DA8EF50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000002523DA8AA20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x000002523DAA0640, 16 bytes long.
 Data: <( &#170;=R           > 28 0A AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002523DA9FFB0, 16 bytes long.
 Data: <  &#170;=R           > 00 0A AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002523DA9A710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x000002523DA9FC90, 16 bytes long.
 Data: <&#216;	&#170;=R           > D8 09 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002523DAA05A0, 16 bytes long.
 Data: <&#176;	&#170;=R           > B0 09 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002523DAA05F0, 16 bytes long.
 Data: < 	&#170;=R           > 88 09 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002523DAA0500, 16 bytes long.
 Data: <`	&#170;=R           > 60 09 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002523DA9C720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x000002523DA9FF60, 16 bytes long.
 Data: < &#186;&#168;=R           > 18 BA A8 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002523DA9A170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x000002523DAA04B0, 16 bytes long.
 Data: <&#240;&#185;&#168;=R           > F0 B9 A8 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002523DA9FBF0, 16 bytes long.
 Data: <&#200;&#185;&#168;=R           > C8 B9 A8 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002523DA9FBA0, 16 bytes long.
 Data: <&#160;&#185;&#168;=R           > A0 B9 A8 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002523DA9F920, 16 bytes long.
 Data: <x&#185;&#168;=R           > 78 B9 A8 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002523DA9F8D0, 16 bytes long.
 Data: <P&#185;&#168;=R           > 50 B9 A8 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002523DAA0050, 16 bytes long.
 Data: <(&#185;&#168;=R           > 28 B9 A8 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002523DA9A6B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x000002523DAA0460, 16 bytes long.
 Data: < &#185;&#168;=R           > 00 B9 A8 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002523DA8B900, 320 bytes long.
 Data: <` &#170;=R   &#176;&#166;&#169;=R   > 60 04 AA 3D 52 02 00 00 B0 A6 A9 3D 52 02 00 00 
{290} normal block at 0x000002523DA9FB00, 16 bytes long.
 Data: <@	&#170;=R           > 40 09 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002523DA9FAB0, 16 bytes long.
 Data: < 	&#170;=R           > 18 09 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002523DA99D50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x000002523DA9FA60, 16 bytes long.
 Data: <&#240; &#170;=R           > F0 08 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002523DA99E10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x000002523DA9FB50, 16 bytes long.
 Data: <8 &#170;=R           > 38 08 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002523DA9FA10, 16 bytes long.
 Data: <  &#170;=R           > 10 08 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002523DA9F830, 16 bytes long.
 Data: <&#232; &#170;=R           > E8 07 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002523DAA00F0, 16 bytes long.
 Data: <&#192; &#170;=R           > C0 07 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002523DAA00A0, 16 bytes long.
 Data: <  &#170;=R           > 98 07 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002523DAA0230, 16 bytes long.
 Data: <p &#170;=R           > 70 07 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002523DA9F790, 16 bytes long.
 Data: <p&#193;&#169;=R           > 70 C1 A9 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002523DA9C170, 40 bytes long.
 Data: < &#247;&#169;=R   &#160;rs?R   > 90 F7 A9 3D 52 02 00 00 A0 72 73 3F 52 02 00 00 
{276} normal block at 0x000002523DAA0410, 16 bytes long.
 Data: <P &#170;=R           > 50 07 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002523DA9FF10, 16 bytes long.
 Data: <( &#170;=R           > 28 07 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002523DA99CF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x000002523DAA0550, 16 bytes long.
 Data: <  &#170;=R           > 00 07 AA 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002523DAA0700, 992 bytes long.
 Data: <P &#170;=R   &#240;&#156;&#169;=R   > 50 05 AA 3D 52 02 00 00 F0 9C A9 3D 52 02 00 00 
{108} normal block at 0x000002523DA9A2F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x000002523DA8CC10, 16 bytes long.
 Data: <&#208;&#197;&#169;=R           > D0 C5 A9 3D 52 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000002523DA9C5D0, 40 bytes long.
 Data: < &#204;&#168;=R   &#240;&#162;&#169;=R   > 10 CC A8 3D 52 02 00 00 F0 A2 A9 3D 52 02 00 00 
{85} normal block at 0x000002523DA8D110, 16 bytes long.
 Data: < &#234;ng&#246;           > 80 EA 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002523DA8D020, 16 bytes long.
 Data: <@&#233;ng&#246;           > 40 E9 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002523DA8CE40, 16 bytes long.
 Data: <&#248;Wkg&#246;           > F8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002523DA8CEE0, 16 bytes long.
 Data: <&#216;Wkg&#246;           > D8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002523DA8D890, 16 bytes long.
 Data: <P kg&#246;           > 50 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002523DA8D660, 16 bytes long.
 Data: <0 kg&#246;           > 30 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002523DA8D2F0, 16 bytes long.
 Data: <&#224; kg&#246;           > E0 02 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002523DA8CBC0, 16 bytes long.
 Data: <  kg&#246;           > 10 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002523DA8CD00, 16 bytes long.
 Data: <p kg&#246;           > 70 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002523DA8CB70, 16 bytes long.
 Data: < &#192;ig&#246;           > 18 C0 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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