Task 38581490

Name HIF2A_A32_A06_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND5402_0
Workunit 31546011
Created 12 Dec 2025, 10:50:00 UTC
Sent 12 Dec 2025, 10:50:14 UTC
Report deadline 17 Dec 2025, 10:50:14 UTC
Received 12 Dec 2025, 23:02:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625876
Run time 4 hours 7 min 7 sec
CPU time 4 hours 7 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 436.66 MB
Peak swap size 6.41 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:59:29 (28720): wrapper (7.9.26016): starting
19:59:29 (28720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
19:59:30 (28720): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:59:30 (28720): 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
00:02:27 (28720): C:/Windows/system32/cmd.exe exited; CPU time 14827.171875
00:02:27 (28720): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 281045247 bytes.
Dumping objects ->
{3835524} normal block at 0x000002187111AB40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000002187111AF30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000002187111AEC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835491} normal block at 0x000002187111A9F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002187111A6E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835449} normal block at 0x0000021872D89130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x00000218710ED2B0, 200 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) : {3835435} normal block at 0x00000218710EE2F0, 8 bytes long.
 Data: <   q    > 00 00 0B 71 18 02 00 00 
{3834712} normal block at 0x00000218710ECB40, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x00000218710EE390, 8 bytes long.
 Data: <&#192;&#231; q    > C0 E7 1C 71 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000218710E1600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000218710E2710, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x00000218710F7270, 16 bytes long.
 Data: <h  q            > 68 7F 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000218710F7BD0, 16 bytes long.
 Data: <@  q            > 40 7F 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000218710F0CB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000218710F7810, 16 bytes long.
 Data: <   q            > 18 7F 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000218710F6F50, 16 bytes long.
 Data: <&#240;~ q            > F0 7E 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000218710F6FF0, 16 bytes long.
 Data: <&#200;~ q            > C8 7E 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000218710F6CD0, 16 bytes long.
 Data: <&#160;~ q            > A0 7E 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000218710F3160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x00000218710F77C0, 16 bytes long.
 Data: <&#168;&#254; q            > A8 FE 0D 71 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000218710F12B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x00000218710F7180, 16 bytes long.
 Data: < &#254; q            > 80 FE 0D 71 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000218710F79A0, 16 bytes long.
 Data: <X&#254; q            > 58 FE 0D 71 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000218710F7040, 16 bytes long.
 Data: <0&#254; q            > 30 FE 0D 71 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000218710F7770, 16 bytes long.
 Data: < &#254; q            > 08 FE 0D 71 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000218710F7720, 16 bytes long.
 Data: <&#224;&#253; q            > E0 FD 0D 71 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000218710F76D0, 16 bytes long.
 Data: <&#184;&#253; q            > B8 FD 0D 71 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000218710F0890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000218710F6D20, 16 bytes long.
 Data: < &#253; q            > 90 FD 0D 71 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000218710DFD90, 320 bytes long.
 Data: < m q       q    > 20 6D 0F 71 18 02 00 00 90 08 0F 71 18 02 00 00 
{283} normal block at 0x00000218710F7A90, 16 bytes long.
 Data: < ~ q            > 80 7E 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000218710F7680, 16 bytes long.
 Data: <X~ q            > 58 7E 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000218710F1070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000218710F6E10, 16 bytes long.
 Data: <0~ q            > 30 7E 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000218710F0D10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x00000218710F74F0, 16 bytes long.
 Data: <x} q            > 78 7D 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000218710F6F00, 16 bytes long.
 Data: <P} q            > 50 7D 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000218710F7590, 16 bytes long.
 Data: <(} q            > 28 7D 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000218710F7540, 16 bytes long.
 Data: < } q            > 00 7D 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000218710F74A0, 16 bytes long.
 Data: <&#216;| q            > D8 7C 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000218710F6DC0, 16 bytes long.
 Data: <&#176;| q            > B0 7C 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000218710F7400, 16 bytes long.
 Data: < 0 q            > 80 30 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000218710F3080, 40 bytes long.
 Data: < t q    0&#145;&#216;r    > 00 74 0F 71 18 02 00 00 30 91 D8 72 18 02 00 00 
{269} normal block at 0x00000218710F6E60, 16 bytes long.
 Data: < | q            > 90 7C 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000218710F7630, 16 bytes long.
 Data: <h| q            > 68 7C 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000218710F1190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000218710F73B0, 16 bytes long.
 Data: <@| q            > 40 7C 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000218710F7C40, 992 bytes long.
 Data: <&#176;s q       q    > B0 73 0F 71 18 02 00 00 90 11 0F 71 18 02 00 00 
{101} normal block at 0x00000218710F0830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x00000218710EE890, 16 bytes long.
 Data: <&#176;2 q            > B0 32 0F 71 18 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000218710F32B0, 40 bytes long.
 Data: < &#232; q    0  q    > 90 E8 0E 71 18 02 00 00 30 08 0F 71 18 02 00 00 
{78} normal block at 0x00000218710EE840, 16 bytes long.
 Data: < &#234;-$&#246;           > 80 EA 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000218710EEE80, 16 bytes long.
 Data: <@&#233;-$&#246;           > 40 E9 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000218710EF100, 16 bytes long.
 Data: <&#248;W*$&#246;           > F8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000218710EEFC0, 16 bytes long.
 Data: <&#216;W*$&#246;           > D8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000218710EEC00, 16 bytes long.
 Data: <P *$&#246;           > 50 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000218710EEE30, 16 bytes long.
 Data: <0 *$&#246;           > 30 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000218710EF1F0, 16 bytes long.
 Data: <&#224; *$&#246;           > E0 02 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000218710EF1A0, 16 bytes long.
 Data: <  *$&#246;           > 10 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000218710EE340, 16 bytes long.
 Data: <p *$&#246;           > 70 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000218710EF150, 16 bytes long.
 Data: < &#192;($&#246;           > 18 C0 28 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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