Task 38581807

Name HIF2A_A15_A10_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND1128_0
Workunit 31546225
Created 12 Dec 2025, 15:33:22 UTC
Sent 12 Dec 2025, 15:33:38 UTC
Report deadline 17 Dec 2025, 15:33:38 UTC
Received 12 Dec 2025, 18:57:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 2 hours 41 min 3 sec
CPU time 2 hours 41 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,120.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.58 MB
Peak swap size 9.63 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:20:19 (10400): wrapper (7.9.26016): starting
17:20:19 (10400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A10_0.pdb
QB_A15_A10_0.xml
QB_A15_A10_equil.pdb
QB_A15_A10.inpcrd
QB_A15_A10_input.yaml
QB_A15_A10_mdlambda.pdb
QB_A15_A10_min.pdb
QB_A15_A10_npt.pdb
QB_A15_A10.pdb
QB_A15_A10.prmtop
QB_A15_A10_sys.xml
QB_A15_A10_therm.pdb
run.bat
run.sh
17:20:21 (10400): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:20:21 (10400): 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\2\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\2\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
19:56:11 (10400): C:/Windows/system32/cmd.exe exited; CPU time 9663.468750
19:56:11 (10400): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 110419143 bytes.
Dumping objects ->
{3835364} normal block at 0x000002B1E2750990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000002B1E2750CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x000002B1E2750F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x000002B1E27515D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000002B1E2750920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x000002B1E282D6E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000002B1E28D2BA0, 180 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) : {3835275} normal block at 0x000002B1E0C368D0, 8 bytes long.
 Data: <  &#192;&#224;&#177;   > 00 00 C0 E0 B1 02 00 00 
{3834622} normal block at 0x000002B1E28D3500, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x000002B1E0C36C90, 8 bytes long.
 Data: <&#176;&#134; &#226;&#177;   > B0 86 88 E2 B1 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000002B1E0C426E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002B1E0C37BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000002B1E0C437C0, 16 bytes long.
 Data: < J&#196;&#224;&#177;           > 08 4A C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002B1E0C43950, 16 bytes long.
 Data: <&#224;I&#196;&#224;&#177;           > E0 49 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002B1E0C3D090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000002B1E0C44300, 16 bytes long.
 Data: <&#184;I&#196;&#224;&#177;           > B8 49 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002B1E0C442B0, 16 bytes long.
 Data: < I&#196;&#224;&#177;           > 90 49 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002B1E0C43AE0, 16 bytes long.
 Data: <hI&#196;&#224;&#177;           > 68 49 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B1E0C44210, 16 bytes long.
 Data: <@I&#196;&#224;&#177;           > 40 49 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B1E0C3B680, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000002B1E0C43F90, 16 bytes long.
 Data: <&#184;&#189;&#194;&#224;&#177;           > B8 BD C2 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B1E0C3DAB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000002B1E0C43F40, 16 bytes long.
 Data: < &#189;&#194;&#224;&#177;           > 90 BD C2 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B1E0C444E0, 16 bytes long.
 Data: <h&#189;&#194;&#224;&#177;           > 68 BD C2 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B1E0C43720, 16 bytes long.
 Data: <@&#189;&#194;&#224;&#177;           > 40 BD C2 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B1E0C44670, 16 bytes long.
 Data: < &#189;&#194;&#224;&#177;           > 18 BD C2 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B1E0C438B0, 16 bytes long.
 Data: <&#240;&#188;&#194;&#224;&#177;           > F0 BC C2 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B1E0C43EA0, 16 bytes long.
 Data: <&#200;&#188;&#194;&#224;&#177;           > C8 BC C2 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B1E0C3DB10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000002B1E0C43A40, 16 bytes long.
 Data: <&#160;&#188;&#194;&#224;&#177;           > A0 BC C2 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B1E0C2BCA0, 320 bytes long.
 Data: <@:&#196;&#224;&#177;    &#219;&#195;&#224;&#177;   > 40 3A C4 E0 B1 02 00 00 10 DB C3 E0 B1 02 00 00 
{284} normal block at 0x000002B1E0C43770, 16 bytes long.
 Data: < I&#196;&#224;&#177;           > 20 49 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B1E0C439F0, 16 bytes long.
 Data: <&#248;H&#196;&#224;&#177;           > F8 48 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B1E0C3CD90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000002B1E0C441C0, 16 bytes long.
 Data: <&#208;H&#196;&#224;&#177;           > D0 48 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B1E0C3D510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000002B1E0C43900, 16 bytes long.
 Data: < H&#196;&#224;&#177;           > 18 48 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B1E0C43B30, 16 bytes long.
 Data: <&#240;G&#196;&#224;&#177;           > F0 47 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B1E0C445D0, 16 bytes long.
 Data: <&#200;G&#196;&#224;&#177;           > C8 47 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B1E0C44580, 16 bytes long.
 Data: <&#160;G&#196;&#224;&#177;           > A0 47 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B1E0C44080, 16 bytes long.
 Data: <xG&#196;&#224;&#177;           > 78 47 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B1E0C43810, 16 bytes long.
 Data: <PG&#196;&#224;&#177;           > 50 47 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B1E0C44030, 16 bytes long.
 Data: < &#186;&#195;&#224;&#177;           > 00 BA C3 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B1E0C3BA00, 40 bytes long.
 Data: <0@&#196;&#224;&#177;   &#224;&#214;&#130;&#226;&#177;   > 30 40 C4 E0 B1 02 00 00 E0 D6 82 E2 B1 02 00 00 
{270} normal block at 0x000002B1E0C44490, 16 bytes long.
 Data: <0G&#196;&#224;&#177;           > 30 47 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B1E0C43FE0, 16 bytes long.
 Data: < G&#196;&#224;&#177;           > 08 47 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B1E0C3DB70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000002B1E0C43E50, 16 bytes long.
 Data: <&#224;F&#196;&#224;&#177;           > E0 46 C4 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B1E0C446E0, 992 bytes long.
 Data: <P>&#196;&#224;&#177;   p&#219;&#195;&#224;&#177;   > 50 3E C4 E0 B1 02 00 00 70 DB C3 E0 B1 02 00 00 
{102} normal block at 0x000002B1E0C3CD30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000002B1E0C36CE0, 16 bytes long.
 Data: <@&#184;&#195;&#224;&#177;           > 40 B8 C3 E0 B1 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000002B1E0C3B840, 40 bytes long.
 Data: <&#224;l&#195;&#224;&#177;   0&#205;&#195;&#224;&#177;   > E0 6C C3 E0 B1 02 00 00 30 CD C3 E0 B1 02 00 00 
{79} normal block at 0x000002B1E0C372D0, 16 bytes long.
 Data: < &#234; &#165;&#246;           > 80 EA 1F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002B1E0C36830, 16 bytes long.
 Data: <@&#233; &#165;&#246;           > 40 E9 1F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002B1E0C36650, 16 bytes long.
 Data: <&#248;W &#165;&#246;           > F8 57 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002B1E0C36600, 16 bytes long.
 Data: <&#216;W &#165;&#246;           > D8 57 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002B1E0C36880, 16 bytes long.
 Data: <P  &#165;&#246;           > 50 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002B1E0C37000, 16 bytes long.
 Data: <0  &#165;&#246;           > 30 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002B1E0C36BF0, 16 bytes long.
 Data: <&#224;  &#165;&#246;           > E0 02 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B1E0C36BA0, 16 bytes long.
 Data: <   &#165;&#246;           > 10 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B1E0C36E70, 16 bytes long.
 Data: <p  &#165;&#246;           > 70 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B1E0C37550, 16 bytes long.
 Data: < &#192; &#165;&#246;           > 18 C0 1A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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