Task 38581436

Name HIF2A_A24_A13_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND2436_0
Workunit 31545959
Created 12 Dec 2025, 10:48:14 UTC
Sent 12 Dec 2025, 10:49:14 UTC
Report deadline 17 Dec 2025, 10:49:14 UTC
Received 12 Dec 2025, 13:19:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594998
Run time 2 hours 29 min 58 sec
CPU time 2 hours 30 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,038.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 522.84 MB
Peak swap size 12.71 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:49:46 (154308): wrapper (7.9.26016): starting
04:49:46 (154308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A13_0.pdb
QB_A24_A13_0.xml
QB_A24_A13_equil.pdb
QB_A24_A13.inpcrd
QB_A24_A13_input.yaml
QB_A24_A13_mdlambda.pdb
QB_A24_A13_min.pdb
QB_A24_A13_npt.pdb
QB_A24_A13.pdb
QB_A24_A13.prmtop
QB_A24_A13_sys.xml
QB_A24_A13_therm.pdb
run.bat
run.sh
04:49:47 (154308): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:49:47 (154308): 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 'M:\00_boinc\31416\slots\0\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 'M:\00_boinc\31416\slots\0\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
07:18:20 (154308): C:/Windows/system32/cmd.exe exited; CPU time 9018.796875
07:18:20 (154308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 295972217 bytes.
Dumping objects ->
{3835634} normal block at 0x000001F5A770D0C0, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835623} normal block at 0x000001F5A93EA760, 32 bytes long.
 Data: <HOME=M:\00_boinc> 48 4F 4D 45 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835612} normal block at 0x000001F5A93EAA60, 32 bytes long.
 Data: <TMP=M:\00_boinc\> 54 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 5C 
{3835601} normal block at 0x000001F5A93EAD00, 32 bytes long.
 Data: <TEMP=M:\00_boinc> 54 45 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835590} normal block at 0x000001F5A770C6B0, 48 bytes long.
 Data: <TMPDIR=M:\00_boi> 54 4D 50 44 49 52 3D 4D 3A 5C 30 30 5F 62 6F 69 
{3835559} normal block at 0x000001F5A770C3A0, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835548} normal block at 0x000001F5A93F80D0, 180 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) : {3835545} normal block at 0x000001F5A76DAC50, 8 bytes long.
 Data: <   &#169;&#245;   > 00 00 08 A9 F5 01 00 00 
{3834762} normal block at 0x000001F5A93F7950, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834003} normal block at 0x000001F5A76DABB0, 8 bytes long.
 Data: <`&#132;?&#169;&#245;   > 60 84 3F A9 F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {333} normal block at 0x000001F5A76D2A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000001F5A76D3780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{317} normal block at 0x000001F5A76E8E40, 16 bytes long.
 Data: < &#160;n&#167;&#245;           > 88 A0 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x000001F5A76E9390, 16 bytes long.
 Data: <`&#160;n&#167;&#245;           > 60 A0 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x000001F5A76E3020, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{314} normal block at 0x000001F5A76E8DF0, 16 bytes long.
 Data: <8&#160;n&#167;&#245;           > 38 A0 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x000001F5A76E8DA0, 16 bytes long.
 Data: < &#160;n&#167;&#245;           > 10 A0 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001F5A76E9CF0, 16 bytes long.
 Data: <&#232;&#159;n&#167;&#245;           > E8 9F 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001F5A76E97A0, 16 bytes long.
 Data: <&#192;&#159;n&#167;&#245;           > C0 9F 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001F5A76E3CE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{309} normal block at 0x000001F5A76E9890, 16 bytes long.
 Data: <  m&#167;&#245;           > 88 03 6D A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001F5A76E2720, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{307} normal block at 0x000001F5A76E9B60, 16 bytes long.
 Data: <` m&#167;&#245;           > 60 03 6D A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001F5A76E9B10, 16 bytes long.
 Data: <8 m&#167;&#245;           > 38 03 6D A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001F5A76E9AC0, 16 bytes long.
 Data: <  m&#167;&#245;           > 10 03 6D A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001F5A76E9750, 16 bytes long.
 Data: <&#232; m&#167;&#245;           > E8 02 6D A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F5A76E9700, 16 bytes long.
 Data: <&#192; m&#167;&#245;           > C0 02 6D A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F5A76E9070, 16 bytes long.
 Data: <  m&#167;&#245;           > 98 02 6D A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F5A76E2F00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{299} normal block at 0x000001F5A76E9200, 16 bytes long.
 Data: <p m&#167;&#245;           > 70 02 6D A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F5A76D0270, 320 bytes long.
 Data: < &#146;n&#167;&#245;    /n&#167;&#245;   > 00 92 6E A7 F5 01 00 00 00 2F 6E A7 F5 01 00 00 
{297} normal block at 0x000001F5A76E99D0, 16 bytes long.
 Data: <&#160;&#159;n&#167;&#245;           > A0 9F 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F5A76E9660, 16 bytes long.
 Data: <x&#159;n&#167;&#245;           > 78 9F 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F5A76E2600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{294} normal block at 0x000001F5A76E92A0, 16 bytes long.
 Data: <P&#159;n&#167;&#245;           > 50 9F 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F5A76E25A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{292} normal block at 0x000001F5A76E9A20, 16 bytes long.
 Data: < &#158;n&#167;&#245;           > 98 9E 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F5A76E9C50, 16 bytes long.
 Data: <p&#158;n&#167;&#245;           > 70 9E 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F5A76E9520, 16 bytes long.
 Data: <H&#158;n&#167;&#245;           > 48 9E 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F5A76E94D0, 16 bytes long.
 Data: < &#158;n&#167;&#245;           > 20 9E 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F5A76E98E0, 16 bytes long.
 Data: <&#248; n&#167;&#245;           > F8 9D 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F5A76E9BB0, 16 bytes long.
 Data: <&#208; n&#167;&#245;           > D0 9D 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F5A76E96B0, 16 bytes long.
 Data: <&#192;=n&#167;&#245;           > C0 3D 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F5A76E3DC0, 40 bytes long.
 Data: <&#176;&#150;n&#167;&#245;   &#160;&#195;p&#167;&#245;   > B0 96 6E A7 F5 01 00 00 A0 C3 70 A7 F5 01 00 00 
{283} normal block at 0x000001F5A76E9CA0, 16 bytes long.
 Data: <&#176; n&#167;&#245;           > B0 9D 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F5A76E9610, 16 bytes long.
 Data: <  n&#167;&#245;           > 88 9D 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F5A76E2FC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{280} normal block at 0x000001F5A76E95C0, 16 bytes long.
 Data: <` n&#167;&#245;           > 60 9D 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F5A76E9D60, 992 bytes long.
 Data: <&#192;&#149;n&#167;&#245;   &#192;/n&#167;&#245;   > C0 95 6E A7 F5 01 00 00 C0 2F 6E A7 F5 01 00 00 
{115} normal block at 0x000001F5A76E2AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{114} normal block at 0x000001F5A76DA430, 16 bytes long.
 Data: <&#176;An&#167;&#245;           > B0 41 6E A7 F5 01 00 00 00 00 00 00 00 00 00 00 
{113} normal block at 0x000001F5A76E41B0, 40 bytes long.
 Data: <0&#164;m&#167;&#245;   &#224;*n&#167;&#245;   > 30 A4 6D A7 F5 01 00 00 E0 2A 6E A7 F5 01 00 00 
{92} normal block at 0x000001F5A76DADE0, 16 bytes long.
 Data: < &#234;b&#130;&#246;           > 80 EA 62 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F5A76DA3E0, 16 bytes long.
 Data: <@&#233;b&#130;&#246;           > 40 E9 62 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F5A76DA700, 16 bytes long.
 Data: <&#248;W_&#130;&#246;           > F8 57 5F 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F5A76DAC00, 16 bytes long.
 Data: <&#216;W_&#130;&#246;           > D8 57 5F 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001F5A76DAD40, 16 bytes long.
 Data: <P _&#130;&#246;           > 50 04 5F 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F5A76DA890, 16 bytes long.
 Data: <0 _&#130;&#246;           > 30 04 5F 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001F5A76DA2F0, 16 bytes long.
 Data: <&#224; _&#130;&#246;           > E0 02 5F 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001F5A76DAAC0, 16 bytes long.
 Data: <  _&#130;&#246;           > 10 04 5F 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001F5A76DAA70, 16 bytes long.
 Data: <p _&#130;&#246;           > 70 04 5F 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F5A76DA390, 16 bytes long.
 Data: < &#192;]&#130;&#246;           > 18 C0 5D 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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