Task 38581672

Name HIF2A_A35_A16_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND5377_0
Workunit 31546127
Created 12 Dec 2025, 12:42:00 UTC
Sent 12 Dec 2025, 12:42:04 UTC
Report deadline 17 Dec 2025, 12:42:04 UTC
Received 12 Dec 2025, 20:07:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 7 hours 7 min 42 sec
CPU time 7 hours 7 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 514.54 MB
Peak swap size 12.61 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:04:50 (41072): wrapper (7.9.26016): starting
14:04:50 (41072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A16_0.pdb
QB_A35_A16_0.xml
QB_A35_A16_equil.pdb
QB_A35_A16.inpcrd
QB_A35_A16_input.yaml
QB_A35_A16_mdlambda.pdb
QB_A35_A16_min.pdb
QB_A35_A16_npt.pdb
QB_A35_A16.pdb
QB_A35_A16.prmtop
QB_A35_A16_sys.xml
QB_A35_A16_therm.pdb
run.bat
run.sh
14:04:53 (41072): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:04:53 (41072): 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\36\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\36\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
21:06:56 (41072): C:/Windows/system32/cmd.exe exited; CPU time 25662.109375
21:06:56 (41072): 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: 414552287 bytes.
Dumping objects ->
{3835240} normal block at 0x0000021AA9191170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000021AA9190A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000021AA91914F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x0000021AA91915D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000021AA9191480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x0000021AA923C6F0, 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) : {3835152} normal block at 0x0000021AA75E71F0, 8 bytes long.
 Data: <   &#169;    > 00 00 04 A9 1A 02 00 00 
{3833957} normal block at 0x0000021AA75E7240, 8 bytes long.
 Data: <&#240;W2&#169;    > F0 57 32 A9 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021AA75F15A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021AA75F24E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021AA75F3350, 16 bytes long.
 Data: <&#200;<_&#167;            > C8 3C 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021AA75F2D10, 16 bytes long.
 Data: <&#160;<_&#167;            > A0 3C 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021AA75EC2B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021AA75F32B0, 16 bytes long.
 Data: <x<_&#167;            > 78 3C 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021AA75F2630, 16 bytes long.
 Data: <P<_&#167;            > 50 3C 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021AA75F3080, 16 bytes long.
 Data: <(<_&#167;            > 28 3C 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021AA75F30D0, 16 bytes long.
 Data: < <_&#167;            > 00 3C 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021AA75ED1A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021AA75F2CC0, 16 bytes long.
 Data: <x$_&#167;            > 78 24 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021AA75EBD10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021AA75F3300, 16 bytes long.
 Data: <P$_&#167;            > 50 24 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021AA75F25E0, 16 bytes long.
 Data: <($_&#167;            > 28 24 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021AA75F2C20, 16 bytes long.
 Data: < $_&#167;            > 00 24 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021AA75F3490, 16 bytes long.
 Data: <&#216;#_&#167;            > D8 23 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021AA75F2BD0, 16 bytes long.
 Data: <&#176;#_&#167;            > B0 23 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021AA75F2E50, 16 bytes long.
 Data: < #_&#167;            > 88 23 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021AA75EC010, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021AA75F3030, 16 bytes long.
 Data: <`#_&#167;            > 60 23 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021AA75F2360, 320 bytes long.
 Data: <00_&#167;     &#192;^&#167;    > 30 30 5F A7 1A 02 00 00 10 C0 5E A7 1A 02 00 00 
{274} normal block at 0x0000021AA75F34E0, 16 bytes long.
 Data: <&#224;;_&#167;            > E0 3B 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021AA75F3260, 16 bytes long.
 Data: <&#184;;_&#167;            > B8 3B 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021AA75EB7D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021AA75F2B30, 16 bytes long.
 Data: < ;_&#167;            > 90 3B 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021AA75EBA10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021AA75F3530, 16 bytes long.
 Data: <&#216;:_&#167;            > D8 3A 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021AA75F2A90, 16 bytes long.
 Data: <&#176;:_&#167;            > B0 3A 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021AA75F2A40, 16 bytes long.
 Data: < :_&#167;            > 88 3A 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021AA75F2F40, 16 bytes long.
 Data: <`:_&#167;            > 60 3A 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021AA75F2720, 16 bytes long.
 Data: <8:_&#167;            > 38 3A 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021AA75F29F0, 16 bytes long.
 Data: < :_&#167;            > 10 3A 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021AA75F31C0, 16 bytes long.
 Data: < &#213;^&#167;            > 90 D5 5E A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021AA75ED590, 40 bytes long.
 Data: <&#192;1_&#167;    &#240;&#198;#&#169;    > C0 31 5F A7 1A 02 00 00 F0 C6 23 A9 1A 02 00 00 
{260} normal block at 0x0000021AA75F33F0, 16 bytes long.
 Data: <&#240;9_&#167;            > F0 39 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021AA75F2B80, 16 bytes long.
 Data: <&#200;9_&#167;            > C8 39 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021AA75EB830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021AA75F2F90, 16 bytes long.
 Data: <&#160;9_&#167;            > A0 39 5F A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021AA75F39A0, 992 bytes long.
 Data: < /_&#167;    0&#184;^&#167;    > 90 2F 5F A7 1A 02 00 00 30 B8 5E A7 1A 02 00 00 
{92} normal block at 0x0000021AA75EB710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021AA75E6C50, 16 bytes long.
 Data: <0&#209;^&#167;            > 30 D1 5E A7 1A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021AA75ED130, 40 bytes long.
 Data: <Pl^&#167;     &#183;^&#167;    > 50 6C 5E A7 1A 02 00 00 10 B7 5E A7 1A 02 00 00 
{69} normal block at 0x0000021AA75E6A20, 16 bytes long.
 Data: < &#234;\&#248;&#246;           > 80 EA 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021AA75E69D0, 16 bytes long.
 Data: <@&#233;\&#248;&#246;           > 40 E9 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021AA75E7470, 16 bytes long.
 Data: <&#248;WY&#248;&#246;           > F8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021AA75E6840, 16 bytes long.
 Data: <&#216;WY&#248;&#246;           > D8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021AA75E75B0, 16 bytes long.
 Data: <P Y&#248;&#246;           > 50 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021AA75E7380, 16 bytes long.
 Data: <0 Y&#248;&#246;           > 30 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021AA75E68E0, 16 bytes long.
 Data: <&#224; Y&#248;&#246;           > E0 02 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021AA75E6C00, 16 bytes long.
 Data: <  Y&#248;&#246;           > 10 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021AA75E7060, 16 bytes long.
 Data: <p Y&#248;&#246;           > 70 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021AA75E7650, 16 bytes long.
 Data: < &#192;W&#248;&#246;           > 18 C0 57 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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