Task 38582597

Name HIF2A_A41_A18_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8536_0
Workunit 31546890
Created 13 Dec 2025, 7:59:32 UTC
Sent 13 Dec 2025, 7:59:37 UTC
Report deadline 18 Dec 2025, 7:59:37 UTC
Received 13 Dec 2025, 15:51:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 2 hours 5 min 24 sec
CPU time 2 hours 5 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,903.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 511.86 MB
Peak swap size 9.59 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:48:43 (5904): wrapper (7.9.26016): starting
07:48:43 (5904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A18_0.pdb
QB_A41_A18_0.xml
QB_A41_A18_equil.pdb
QB_A41_A18.inpcrd
QB_A41_A18_input.yaml
QB_A41_A18_mdlambda.pdb
QB_A41_A18_min.pdb
QB_A41_A18_npt.pdb
QB_A41_A18.pdb
QB_A41_A18.prmtop
QB_A41_A18_sys.xml
QB_A41_A18_therm.pdb
run.bat
run.sh
07:48:44 (5904): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:48:44 (5904): 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
09:51:04 (5904): C:/Windows/system32/cmd.exe exited; CPU time 7524.546875
09:51:04 (5904): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 176371575 bytes.
Dumping objects ->
{3835285} normal block at 0x00000177315C9740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x00000177315CA2A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x00000177315C9660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x00000177315CA230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x00000177315C9DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x000001773338AA30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001773339FF30, 102 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) : {3835196} normal block at 0x000001773159E270, 8 bytes long.
 Data: <  T1w   > 00 00 54 31 77 01 00 00 
{3834577} normal block at 0x000001773339F6F0, 102 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 0x000001773159DE10, 8 bytes long.
 Data: <P&#220;X1w   > 50 DC 58 31 77 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000177315917C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000017731592AC0, 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 0x00000177315A6950, 16 bytes long.
 Data: <&#216;rZ1w           > D8 72 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000177315A6270, 16 bytes long.
 Data: <&#176;rZ1w           > B0 72 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001773159FC10, 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 0x00000177315A6A90, 16 bytes long.
 Data: < rZ1w           > 88 72 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000177315A6090, 16 bytes long.
 Data: <`rZ1w           > 60 72 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000177315A6450, 16 bytes long.
 Data: <8rZ1w           > 38 72 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000177315A6770, 16 bytes long.
 Data: < rZ1w           > 10 72 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000177315A1F30, 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 0x00000177315A67C0, 16 bytes long.
 Data: <&#168;&#247;X1w           > A8 F7 58 31 77 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000177315A07B0, 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 0x00000177315A6720, 16 bytes long.
 Data: < &#247;X1w           > 80 F7 58 31 77 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000177315A60E0, 16 bytes long.
 Data: <X&#247;X1w           > 58 F7 58 31 77 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000177315A6590, 16 bytes long.
 Data: <0&#247;X1w           > 30 F7 58 31 77 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000177315A6400, 16 bytes long.
 Data: < &#247;X1w           > 08 F7 58 31 77 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000177315A64F0, 16 bytes long.
 Data: <&#224;&#246;X1w           > E0 F6 58 31 77 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000177315A6040, 16 bytes long.
 Data: <&#184;&#246;X1w           > B8 F6 58 31 77 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000177315A0030, 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 0x00000177315A6F40, 16 bytes long.
 Data: < &#246;X1w           > 90 F6 58 31 77 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001773158F690, 320 bytes long.
 Data: <@oZ1w   0 Z1w   > 40 6F 5A 31 77 01 00 00 30 00 5A 31 77 01 00 00 
{283} normal block at 0x00000177315A6360, 16 bytes long.
 Data: <&#240;qZ1w           > F0 71 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000177315A6EF0, 16 bytes long.
 Data: <&#200;qZ1w           > C8 71 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001773159FA30, 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 0x00000177315A69A0, 16 bytes long.
 Data: <&#160;qZ1w           > A0 71 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000177315A0870, 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 0x00000177315A6BD0, 16 bytes long.
 Data: <&#232;pZ1w           > E8 70 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000177315A5FF0, 16 bytes long.
 Data: <&#192;pZ1w           > C0 70 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000177315A6C20, 16 bytes long.
 Data: < pZ1w           > 98 70 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000177315A68B0, 16 bytes long.
 Data: <ppZ1w           > 70 70 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000177315A6310, 16 bytes long.
 Data: <HpZ1w           > 48 70 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000177315A6D60, 16 bytes long.
 Data: < pZ1w           > 20 70 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000177315A6680, 16 bytes long.
 Data: <&#224; Z1w           > E0 1D 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000177315A1DE0, 40 bytes long.
 Data: < fZ1w   0&#170;83w   > 80 66 5A 31 77 01 00 00 30 AA 38 33 77 01 00 00 
{269} normal block at 0x00000177315A6540, 16 bytes long.
 Data: < pZ1w           > 00 70 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000177315A6B80, 16 bytes long.
 Data: <&#216;oZ1w           > D8 6F 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000177315A0690, 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 0x00000177315A6CC0, 16 bytes long.
 Data: <&#176;oZ1w           > B0 6F 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000177315A6FB0, 992 bytes long.
 Data: <&#192;lZ1w     Z1w   > C0 6C 5A 31 77 01 00 00 90 06 5A 31 77 01 00 00 
{101} normal block at 0x000001773159FBB0, 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 0x000001773159D910, 16 bytes long.
 Data: <&#208;!Z1w           > D0 21 5A 31 77 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000177315A21D0, 40 bytes long.
 Data: < &#217;Y1w   &#176;&#251;Y1w   > 10 D9 59 31 77 01 00 00 B0 FB 59 31 77 01 00 00 
{78} normal block at 0x000001773159E180, 16 bytes long.
 Data: < &#234;H&#218;&#247;           > 80 EA 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001773159DFF0, 16 bytes long.
 Data: <@&#233;H&#218;&#247;           > 40 E9 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001773159D8C0, 16 bytes long.
 Data: <&#248;WE&#218;&#247;           > F8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001773159DFA0, 16 bytes long.
 Data: <&#216;WE&#218;&#247;           > D8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001773159D960, 16 bytes long.
 Data: <P E&#218;&#247;           > 50 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001773159E090, 16 bytes long.
 Data: <0 E&#218;&#247;           > 30 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001773159D870, 16 bytes long.
 Data: <&#224; E&#218;&#247;           > E0 02 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001773159E5E0, 16 bytes long.
 Data: <  E&#218;&#247;           > 10 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001773159DF50, 16 bytes long.
 Data: <p E&#218;&#247;           > 70 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001773159D7D0, 16 bytes long.
 Data: < &#192;C&#218;&#247;           > 18 C0 43 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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