Task 38582090

Name HIF2A_A26_A20_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND4023_0
Workunit 31546458
Created 12 Dec 2025, 20:49:53 UTC
Sent 12 Dec 2025, 20:49:58 UTC
Report deadline 17 Dec 2025, 20:49:58 UTC
Received 13 Dec 2025, 9:30:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630359
Run time 3 hours 11 min 36 sec
CPU time 3 hours 11 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,400.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.88 MB
Peak swap size 12.51 GB
Peak disk usage 3.59 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:19:34 (263572): wrapper (7.9.26016): starting
23:19:34 (263572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20_equil.pdb
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20_mdlambda.pdb
QB_A26_A20_min.pdb
QB_A26_A20_npt.pdb
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
QB_A26_A20_therm.pdb
run.bat
run.sh
23:19:35 (263572): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:19:35 (263572): 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\26\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\26\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
02:29:43 (263572): C:/Windows/system32/cmd.exe exited; CPU time 11469.625000
02:29:43 (263572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 238564280 bytes.
Dumping objects ->
{3835633} normal block at 0x0000018B7DD2F350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835622} normal block at 0x0000018B7DD2F9E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835611} normal block at 0x0000018B7DD2F970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835600} normal block at 0x0000018B7DD2F900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835589} normal block at 0x0000018B7C0C7830, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835558} normal block at 0x0000018B7DD780F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x0000018B7DD8EF70, 85 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) : {3835544} normal block at 0x0000018B7C0BE550, 8 bytes long.
 Data: <   |&#139;   > 00 00 04 7C 8B 01 00 00 
{3834735} normal block at 0x0000018B7DD8EED0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000018B7C0BE280, 8 bytes long.
 Data: < v&#221;}&#139;   > 10 76 DD 7D 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000018B7C0B1A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000018B7C0B2150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000018B7C0C8590, 16 bytes long.
 Data: <x  |&#139;           > 78 90 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018B7C0C7FF0, 16 bytes long.
 Data: <P  |&#139;           > 50 90 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018B7C0C09A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000018B7C0C7E60, 16 bytes long.
 Data: <(  |&#139;           > 28 90 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018B7C0C7E10, 16 bytes long.
 Data: <   |&#139;           > 00 90 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018B7C0C8540, 16 bytes long.
 Data: <&#216;  |&#139;           > D8 8F 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018B7C0C7D70, 16 bytes long.
 Data: <&#176;  |&#139;           > B0 8F 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018B7C0C7AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000018B7C0C7D20, 16 bytes long.
 Data: <   |&#139;           > 88 12 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018B7C0C00A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000018B7C0C7CD0, 16 bytes long.
 Data: <`  |&#139;           > 60 12 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018B7C0C7C80, 16 bytes long.
 Data: <8  |&#139;           > 38 12 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018B7C0C7F50, 16 bytes long.
 Data: <   |&#139;           > 10 12 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018B7C0C7DC0, 16 bytes long.
 Data: <&#232;  |&#139;           > E8 11 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018B7C0C8130, 16 bytes long.
 Data: <&#192;  |&#139;           > C0 11 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018B7C0C84F0, 16 bytes long.
 Data: <   |&#139;           > 98 11 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018B7C0C08E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000018B7C0C8680, 16 bytes long.
 Data: <p  |&#139;           > 70 11 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018B7C0C1170, 320 bytes long.
 Data: < &#134; |&#139;   &#224;  |&#139;   > 80 86 0C 7C 8B 01 00 00 E0 08 0C 7C 8B 01 00 00 
{280} normal block at 0x0000018B7C0C84A0, 16 bytes long.
 Data: <   |&#139;           > 90 8F 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018B7C0C83B0, 16 bytes long.
 Data: <h  |&#139;           > 68 8F 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018B7C0BFE60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000018B7C0C8450, 16 bytes long.
 Data: <@  |&#139;           > 40 8F 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018B7C0C0700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000018B7C0C8360, 16 bytes long.
 Data: < &#142; |&#139;           > 88 8E 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018B7C0C8B30, 16 bytes long.
 Data: <`&#142; |&#139;           > 60 8E 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018B7C0C8900, 16 bytes long.
 Data: <8&#142; |&#139;           > 38 8E 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018B7C0C8AE0, 16 bytes long.
 Data: < &#142; |&#139;           > 10 8E 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018B7C0C80E0, 16 bytes long.
 Data: <&#232;  |&#139;           > E8 8D 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018B7C0C8950, 16 bytes long.
 Data: <&#192;  |&#139;           > C0 8D 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018B7C0C8310, 16 bytes long.
 Data: <`z |&#139;           > 60 7A 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018B7C0C7A60, 40 bytes long.
 Data: < &#131; |&#139;   &#240; &#215;}&#139;   > 10 83 0C 7C 8B 01 00 00 F0 80 D7 7D 8B 01 00 00 
{266} normal block at 0x0000018B7C0C88B0, 16 bytes long.
 Data: <&#160;  |&#139;           > A0 8D 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018B7C0C8220, 16 bytes long.
 Data: <x  |&#139;           > 78 8D 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018B7C0BFD40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000018B7C0C8860, 16 bytes long.
 Data: <P  |&#139;           > 50 8D 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018B7C0C8D50, 992 bytes long.
 Data: <`  |&#139;   @&#253; |&#139;   > 60 88 0C 7C 8B 01 00 00 40 FD 0B 7C 8B 01 00 00 
{98} normal block at 0x0000018B7C0C0AC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000018B7C0BE320, 16 bytes long.
 Data: <&#240;y |&#139;           > F0 79 0C 7C 8B 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000018B7C0C79F0, 40 bytes long.
 Data: < &#227; |&#139;   &#192;  |&#139;   > 20 E3 0B 7C 8B 01 00 00 C0 0A 0C 7C 8B 01 00 00 
{75} normal block at 0x0000018B7C0BD920, 16 bytes long.
 Data: < &#234;vV&#246;           > 80 EA 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000018B7C0BDF10, 16 bytes long.
 Data: <@&#233;vV&#246;           > 40 E9 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000018B7C0BE7D0, 16 bytes long.
 Data: <&#248;WsV&#246;           > F8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018B7C0BE500, 16 bytes long.
 Data: <&#216;WsV&#246;           > D8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018B7C0BE4B0, 16 bytes long.
 Data: <P sV&#246;           > 50 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018B7C0BE640, 16 bytes long.
 Data: <0 sV&#246;           > 30 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018B7C0BDAB0, 16 bytes long.
 Data: <&#224; sV&#246;           > E0 02 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018B7C0BE050, 16 bytes long.
 Data: <  sV&#246;           > 10 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018B7C0BDFB0, 16 bytes long.
 Data: <p sV&#246;           > 70 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018B7C0BDF60, 16 bytes long.
 Data: < &#192;qV&#246;           > 18 C0 71 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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