Task 38585194

Name HIF2A_A34_A01_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4570_0
Workunit 31548606
Created 19 Dec 2025, 6:53:39 UTC
Sent 19 Dec 2025, 6:53:42 UTC
Report deadline 24 Dec 2025, 6:53:42 UTC
Received 19 Dec 2025, 10:40:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646441
Run time 3 hours 42 min 11 sec
CPU time 3 hours 42 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,859.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 441.12 MB
Peak swap size 6.41 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:55:13 (22764): wrapper (7.9.26016): starting
01:55:13 (22764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A01_0.pdb
QB_A34_A01_0.xml
QB_A34_A01_equil.pdb
QB_A34_A01.inpcrd
QB_A34_A01_input.yaml
QB_A34_A01_mdlambda.pdb
QB_A34_A01_min.pdb
QB_A34_A01_npt.pdb
QB_A34_A01.pdb
QB_A34_A01.prmtop
QB_A34_A01_sys.xml
QB_A34_A01_therm.pdb
run.bat
run.sh
01:55:14 (22764): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:55:14 (22764): 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\3\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\3\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
05:39:30 (22764): C:/Windows/system32/cmd.exe exited; CPU time 13331.265625
05:39:30 (22764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 256120531 bytes.
Dumping objects ->
{3835287} normal block at 0x000001592CCC3330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001592ABA9BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001592ABA9AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835254} normal block at 0x000001592ABA9A60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001592ABA99F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835212} normal block at 0x000001592CD0C470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001592AC043F0, 140 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) : {3835198} normal block at 0x000001592ABAB190, 8 bytes long.
 Data: <  q,Y   > 00 00 71 2C 59 01 00 00 
{3834575} normal block at 0x000001592AC04C10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001592ABAAE70, 8 bytes long.
 Data: < &#215;&#184;*Y   > 00 D7 B8 2A 59 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001592ABAC6F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001592AB92600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001592ABAB730, 16 bytes long.
 Data: < &#166;&#186;*Y           > 98 A6 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001592ABAADD0, 16 bytes long.
 Data: <p&#166;&#186;*Y           > 70 A6 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001592ABA3CE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001592ABA57A0, 16 bytes long.
 Data: <H&#166;&#186;*Y           > 48 A6 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001592ABA5700, 16 bytes long.
 Data: < &#166;&#186;*Y           > 20 A6 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001592ABA52F0, 16 bytes long.
 Data: <&#248;&#165;&#186;*Y           > F8 A5 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001592ABA4F30, 16 bytes long.
 Data: <&#208;&#165;&#186;*Y           > D0 A5 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001592ABA9C90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001592ABA5E30, 16 bytes long.
 Data: <X&#162;&#186;*Y           > 58 A2 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001592ABA3E60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001592ABA5660, 16 bytes long.
 Data: <0&#162;&#186;*Y           > 30 A2 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001592ABA55C0, 16 bytes long.
 Data: < &#162;&#186;*Y           > 08 A2 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001592ABA5C50, 16 bytes long.
 Data: <&#224;&#161;&#186;*Y           > E0 A1 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001592ABA5570, 16 bytes long.
 Data: <&#184;&#161;&#186;*Y           > B8 A1 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001592ABA5BB0, 16 bytes long.
 Data: < &#161;&#186;*Y           > 90 A1 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001592ABA5250, 16 bytes long.
 Data: <h&#161;&#186;*Y           > 68 A1 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001592ABA3C80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001592ABA5160, 16 bytes long.
 Data: <@&#161;&#186;*Y           > 40 A1 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001592ABAA140, 320 bytes long.
 Data: <`Q&#186;*Y    <&#186;*Y   > 60 51 BA 2A 59 01 00 00 80 3C BA 2A 59 01 00 00 
{277} normal block at 0x000001592ABA5B60, 16 bytes long.
 Data: <&#176;&#165;&#186;*Y           > B0 A5 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001592ABA5390, 16 bytes long.
 Data: < &#165;&#186;*Y           > 88 A5 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001592ABA4880, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001592ABA5980, 16 bytes long.
 Data: <`&#165;&#186;*Y           > 60 A5 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001592ABA3BC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001592ABA5110, 16 bytes long.
 Data: <&#168;&#164;&#186;*Y           > A8 A4 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001592ABA5DE0, 16 bytes long.
 Data: < &#164;&#186;*Y           > 80 A4 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001592ABA51B0, 16 bytes long.
 Data: <X&#164;&#186;*Y           > 58 A4 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001592ABA5B10, 16 bytes long.
 Data: <0&#164;&#186;*Y           > 30 A4 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001592ABA5A70, 16 bytes long.
 Data: < &#164;&#186;*Y           > 08 A4 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001592ABA5930, 16 bytes long.
 Data: <&#224;&#163;&#186;*Y           > E0 A3 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001592ABA5020, 16 bytes long.
 Data: < &#160;&#186;*Y           > 10 A0 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001592ABAA010, 40 bytes long.
 Data: < P&#186;*Y   p&#196;&#208;,Y   > 20 50 BA 2A 59 01 00 00 70 C4 D0 2C 59 01 00 00 
{263} normal block at 0x000001592ABA5430, 16 bytes long.
 Data: <&#192;&#163;&#186;*Y           > C0 A3 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001592ABA5D90, 16 bytes long.
 Data: < &#163;&#186;*Y           > 98 A3 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001592ABA4820, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001592ABA5AC0, 16 bytes long.
 Data: <p&#163;&#186;*Y           > 70 A3 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001592ABAA370, 992 bytes long.
 Data: <&#192;Z&#186;*Y    H&#186;*Y   > C0 5A BA 2A 59 01 00 00 20 48 BA 2A 59 01 00 00 
{95} normal block at 0x000001592ABA44C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001592ABA54D0, 16 bytes long.
 Data: < 8&#186;*Y           > 10 38 BA 2A 59 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001592ABA3810, 40 bytes long.
 Data: <&#208;T&#186;*Y   &#192;D&#186;*Y   > D0 54 BA 2A 59 01 00 00 C0 44 BA 2A 59 01 00 00 
{72} normal block at 0x000001592ABA5E80, 16 bytes long.
 Data: < &#234; &#239;&#246;           > 80 EA 8D EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001592ABA5CA0, 16 bytes long.
 Data: <@&#233; &#239;&#246;           > 40 E9 8D EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001592ABA56B0, 16 bytes long.
 Data: <&#248;W&#138;&#239;&#246;           > F8 57 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001592ABA52A0, 16 bytes long.
 Data: <&#216;W&#138;&#239;&#246;           > D8 57 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001592ABA4F80, 16 bytes long.
 Data: <P &#138;&#239;&#246;           > 50 04 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001592ABA50C0, 16 bytes long.
 Data: <0 &#138;&#239;&#246;           > 30 04 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001592ABA5480, 16 bytes long.
 Data: <&#224; &#138;&#239;&#246;           > E0 02 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001592AB9D200, 16 bytes long.
 Data: <  &#138;&#239;&#246;           > 10 04 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001592AB9D1B0, 16 bytes long.
 Data: <p &#138;&#239;&#246;           > 70 04 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001592AB9E100, 16 bytes long.
 Data: < &#192; &#239;&#246;           > 18 C0 88 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra