Task 38581795

Name HIF2A_A24_A13_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND5352_0
Workunit 31546217
Created 12 Dec 2025, 15:20:26 UTC
Sent 12 Dec 2025, 15:20:29 UTC
Report deadline 17 Dec 2025, 15:20:29 UTC
Received 12 Dec 2025, 20:41:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639639
Run time 5 hours 11 min 7 sec
CPU time 4 hours 58 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,444.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 414.27 MB
Peak swap size 4.89 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:31:41 (6728): wrapper (7.9.26016): starting
10:31:41 (6728): 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
10:31:43 (6728): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:31:43 (6728): 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\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 'C:\ProgramData\BOINC\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
15:40:28 (6728): C:/Windows/system32/cmd.exe exited; CPU time 17926.765625
15:40:28 (6728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 234803033 bytes.
Dumping objects ->
{3835190} normal block at 0x00000185E5730D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x00000185E5730FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x00000185E5730840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x00000185E5730F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x00000185E5730920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x00000185E580B840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835102} normal block at 0x00000185E3CD66C0, 8 bytes long.
 Data: <  &#200;&#227;&#133;   > 00 00 C8 E3 85 01 00 00 
{3833951} normal block at 0x00000185E3CD6990, 8 bytes long.
 Data: <P&#233;s&#229;&#133;   > 50 E9 73 E5 85 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000185E3CDFF70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000185E3CCAEF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000185E3CE1280, 16 bytes long.
 Data: <&#184;5&#206;&#227;&#133;           > B8 35 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000185E3CE1050, 16 bytes long.
 Data: < 5&#206;&#227;&#133;           > 90 35 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000185E3CDC670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000185E3CE1550, 16 bytes long.
 Data: <h5&#206;&#227;&#133;           > 68 35 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000185E3CE1230, 16 bytes long.
 Data: <@5&#206;&#227;&#133;           > 40 35 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000185E3CE1370, 16 bytes long.
 Data: < 5&#206;&#227;&#133;           > 18 35 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000185E3CE1410, 16 bytes long.
 Data: <&#240;4&#206;&#227;&#133;           > F0 34 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000185E3CDB4F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000185E3CE1730, 16 bytes long.
 Data: < &#195;&#205;&#227;&#133;           > 18 C3 CD E3 85 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000185E3CDD330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000185E3CE0FB0, 16 bytes long.
 Data: <&#240;&#194;&#205;&#227;&#133;           > F0 C2 CD E3 85 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000185E3CE0EC0, 16 bytes long.
 Data: <&#200;&#194;&#205;&#227;&#133;           > C8 C2 CD E3 85 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000185E3CE13C0, 16 bytes long.
 Data: <&#160;&#194;&#205;&#227;&#133;           > A0 C2 CD E3 85 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000185E3CE1AF0, 16 bytes long.
 Data: <x&#194;&#205;&#227;&#133;           > 78 C2 CD E3 85 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000185E3CE1E10, 16 bytes long.
 Data: <P&#194;&#205;&#227;&#133;           > 50 C2 CD E3 85 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000185E3CE1820, 16 bytes long.
 Data: <(&#194;&#205;&#227;&#133;           > 28 C2 CD E3 85 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000185E3CDCAF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000185E3CE0F60, 16 bytes long.
 Data: < &#194;&#205;&#227;&#133;           > 00 C2 CD E3 85 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000185E3CDC200, 320 bytes long.
 Data: <` &#206;&#227;&#133;   &#240;&#202;&#205;&#227;&#133;   > 60 0F CE E3 85 01 00 00 F0 CA CD E3 85 01 00 00 
{271} normal block at 0x00000185E3CE1000, 16 bytes long.
 Data: <&#208;4&#206;&#227;&#133;           > D0 34 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000185E3CE1960, 16 bytes long.
 Data: <&#168;4&#206;&#227;&#133;           > A8 34 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000185E3CDD210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000185E3CE1CD0, 16 bytes long.
 Data: < 4&#206;&#227;&#133;           > 80 34 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000185E3CDCDF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000185E3CE1910, 16 bytes long.
 Data: <&#200;3&#206;&#227;&#133;           > C8 33 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000185E3CE1D70, 16 bytes long.
 Data: <&#160;3&#206;&#227;&#133;           > A0 33 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000185E3CE1D20, 16 bytes long.
 Data: <x3&#206;&#227;&#133;           > 78 33 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000185E3CE1190, 16 bytes long.
 Data: <P3&#206;&#227;&#133;           > 50 33 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000185E3CE1BE0, 16 bytes long.
 Data: <(3&#206;&#227;&#133;           > 28 33 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000185E3CE1140, 16 bytes long.
 Data: < 3&#206;&#227;&#133;           > 00 33 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000185E3CE16E0, 16 bytes long.
 Data: < &#180;&#205;&#227;&#133;           > 10 B4 CD E3 85 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000185E3CDB410, 40 bytes long.
 Data: <&#224; &#206;&#227;&#133;   @&#184; &#229;&#133;   > E0 16 CE E3 85 01 00 00 40 B8 80 E5 85 01 00 00 
{257} normal block at 0x00000185E3CE14B0, 16 bytes long.
 Data: <&#224;2&#206;&#227;&#133;           > E0 32 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000185E3CE10A0, 16 bytes long.
 Data: <&#184;2&#206;&#227;&#133;           > B8 32 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000185E3CDD1B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000185E3CE1A50, 16 bytes long.
 Data: < 2&#206;&#227;&#133;           > 90 32 CE E3 85 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000185E3CE3290, 992 bytes long.
 Data: <P &#206;&#227;&#133;   &#176;&#209;&#205;&#227;&#133;   > 50 1A CE E3 85 01 00 00 B0 D1 CD E3 85 01 00 00 
{89} normal block at 0x00000185E3CDC970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000185E3CD6E40, 16 bytes long.
 Data: <&#192;&#178;&#205;&#227;&#133;           > C0 B2 CD E3 85 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000185E3CDB2C0, 40 bytes long.
 Data: <@n&#205;&#227;&#133;   p&#201;&#205;&#227;&#133;   > 40 6E CD E3 85 01 00 00 70 C9 CD E3 85 01 00 00 
{66} normal block at 0x00000185E3CD6490, 16 bytes long.
 Data: < &#234;Z&#203;&#246;           > 80 EA 5A CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000185E3CD71B0, 16 bytes long.
 Data: <@&#233;Z&#203;&#246;           > 40 E9 5A CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000185E3CD6B20, 16 bytes long.
 Data: <&#248;WW&#203;&#246;           > F8 57 57 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000185E3CD6AD0, 16 bytes long.
 Data: <&#216;WW&#203;&#246;           > D8 57 57 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000185E3CD6E90, 16 bytes long.
 Data: <P W&#203;&#246;           > 50 04 57 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000185E3CD7110, 16 bytes long.
 Data: <0 W&#203;&#246;           > 30 04 57 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000185E3CD6B70, 16 bytes long.
 Data: <&#224; W&#203;&#246;           > E0 02 57 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000185E3CD6440, 16 bytes long.
 Data: <  W&#203;&#246;           > 10 04 57 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000185E3CD6580, 16 bytes long.
 Data: <p W&#203;&#246;           > 70 04 57 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000185E3CD6DF0, 16 bytes long.
 Data: < &#192;U&#203;&#246;           > 18 C0 55 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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