Task 38583268

Name HIF2A_A41_A03_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND6757_0
Workunit 31547430
Created 14 Dec 2025, 0:05:54 UTC
Sent 14 Dec 2025, 0:05:59 UTC
Report deadline 19 Dec 2025, 0:05:59 UTC
Received 14 Dec 2025, 10:27:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 8 hours 18 min 14 sec
CPU time 7 hours 59 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.90 MB
Peak swap size 12.52 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:10:02 (6364): wrapper (7.9.26016): starting
18:10:02 (6364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A03_0.pdb
QB_A41_A03_0.xml
QB_A41_A03_equil.pdb
QB_A41_A03.inpcrd
QB_A41_A03_input.yaml
QB_A41_A03_mdlambda.pdb
QB_A41_A03_min.pdb
QB_A41_A03_npt.pdb
QB_A41_A03.pdb
QB_A41_A03.prmtop
QB_A41_A03_sys.xml
QB_A41_A03_therm.pdb
run.bat
run.sh
18:10:03 (6364): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:10:03 (6364): 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\1\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\1\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
02:27:09 (6364): C:/Windows/system32/cmd.exe exited; CPU time 28746.953125
02:27:09 (6364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 442167743 bytes.
Dumping objects ->
{3835322} normal block at 0x000002116C63CFD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000002116C5E4760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000002116C5E46F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000002116C5E4680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000002116C5E45A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000002116E219440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000002116E22D900, 235 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) : {3835233} normal block at 0x000002116C5DD4F0, 8 bytes long.
 Data: <  &#154;l    > 00 00 9A 6C 11 02 00 00 
{3834591} normal block at 0x000002116E22DBB0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002116C5DCFF0, 8 bytes long.
 Data: <&#224;&#212;\l    > E0 D4 5C 6C 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002116C5D0EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002116C5D1BA0, 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 0x000002116C5E5430, 16 bytes long.
 Data: < d^l            > 98 64 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002116C5E6100, 16 bytes long.
 Data: <pd^l            > 70 64 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002116C5E0B00, 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 0x000002116C5E5200, 16 bytes long.
 Data: <Hd^l            > 48 64 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002116C5E53E0, 16 bytes long.
 Data: < d^l            > 20 64 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002116C5E5A20, 16 bytes long.
 Data: <&#248;c^l            > F8 63 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002116C5E5390, 16 bytes long.
 Data: <&#208;c^l            > D0 63 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002116C5E4BC0, 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 0x000002116C5E5CF0, 16 bytes long.
 Data: <&#184; ]l            > B8 04 5D 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002116C5E0D40, 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 0x000002116C5E60B0, 16 bytes long.
 Data: <  ]l            > 90 04 5D 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002116C5E5840, 16 bytes long.
 Data: <h ]l            > 68 04 5D 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002116C5E5340, 16 bytes long.
 Data: <@ ]l            > 40 04 5D 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002116C5E59D0, 16 bytes long.
 Data: <  ]l            > 18 04 5D 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002116C5E52F0, 16 bytes long.
 Data: <&#240; ]l            > F0 03 5D 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002116C5E5C00, 16 bytes long.
 Data: <&#200; ]l            > C8 03 5D 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002116C5E0740, 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 0x000002116C5E5B60, 16 bytes long.
 Data: <&#160; ]l            > A0 03 5D 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002116C5D03A0, 320 bytes long.
 Data: <`[^l    @ ^l    > 60 5B 5E 6C 11 02 00 00 40 07 5E 6C 11 02 00 00 
{274} normal block at 0x000002116C5E57F0, 16 bytes long.
 Data: <&#176;c^l            > B0 63 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002116C5E52A0, 16 bytes long.
 Data: < c^l            > 88 63 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002116C5E0860, 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 0x000002116C5E6010, 16 bytes long.
 Data: <`c^l            > 60 63 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002116C5E0FE0, 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 0x000002116C5E5FC0, 16 bytes long.
 Data: <&#168;b^l            > A8 62 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002116C5E5ED0, 16 bytes long.
 Data: < b^l            > 80 62 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002116C5E5250, 16 bytes long.
 Data: <Xb^l            > 58 62 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002116C5E5700, 16 bytes long.
 Data: <0b^l            > 30 62 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002116C5E5CA0, 16 bytes long.
 Data: < b^l            > 08 62 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002116C5E56B0, 16 bytes long.
 Data: <&#224;a^l            > E0 61 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002116C5E5C50, 16 bytes long.
 Data: < F^l            > 10 46 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002116C5E4610, 40 bytes long.
 Data: <P\^l    @&#148;!n    > 50 5C 5E 6C 11 02 00 00 40 94 21 6E 11 02 00 00 
{260} normal block at 0x000002116C5E5E30, 16 bytes long.
 Data: <&#192;a^l            > C0 61 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002116C5E5930, 16 bytes long.
 Data: < a^l            > 98 61 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002116C5E1460, 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 0x000002116C5E5F70, 16 bytes long.
 Data: <pa^l            > 70 61 5E 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002116C5E6170, 992 bytes long.
 Data: <p_^l    ` ^l    > 70 5F 5E 6C 11 02 00 00 60 14 5E 6C 11 02 00 00 
{92} normal block at 0x000002116C5E14C0, 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 0x000002116C5DDBD0, 16 bytes long.
 Data: <P&#196;\l            > 50 C4 5C 6C 11 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002116C5CC450, 40 bytes long.
 Data: <&#208;&#219;]l    &#192; ^l    > D0 DB 5D 6C 11 02 00 00 C0 14 5E 6C 11 02 00 00 
{69} normal block at 0x000002116C5DD220, 16 bytes long.
 Data: < &#234;]O&#246;           > 80 EA 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002116C5DD450, 16 bytes long.
 Data: <@&#233;]O&#246;           > 40 E9 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002116C5DCFA0, 16 bytes long.
 Data: <&#248;WZO&#246;           > F8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002116C5DD810, 16 bytes long.
 Data: <&#216;WZO&#246;           > D8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002116C5DCF50, 16 bytes long.
 Data: <P ZO&#246;           > 50 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002116C5DCF00, 16 bytes long.
 Data: <0 ZO&#246;           > 30 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002116C5DD360, 16 bytes long.
 Data: <&#224; ZO&#246;           > E0 02 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002116C5DCEB0, 16 bytes long.
 Data: <  ZO&#246;           > 10 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002116C5DDD60, 16 bytes long.
 Data: <p ZO&#246;           > 70 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002116C5DDB30, 16 bytes long.
 Data: < &#192;XO&#246;           > 18 C0 58 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra