Task 38614350

Name HIF2A_2_A01_A37_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND9877_0
Workunit 31566714
Created 17 Apr 2026, 13:34:20 UTC
Sent 17 Apr 2026, 13:34:25 UTC
Report deadline 22 Apr 2026, 13:34:25 UTC
Received 17 Apr 2026, 15:32:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649660
Run time 1 hours 58 min 24 sec
CPU time 2 hours 0 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,671.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.68 MB
Peak swap size 7.91 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:37:45 (11680): wrapper (7.9.26016): starting
06:37:45 (11680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A37_0.pdb
QB_A01_A37_0.xml
QB_A01_A37.inpcrd
QB_A01_A37_input.yaml
QB_A01_A37.pdb
QB_A01_A37.prmtop
QB_A01_A37_sys.xml
run.bat
run.sh
06:37:46 (11680): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:37:46 (11680): 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
08:31:52 (11680): C:/Windows/system32/cmd.exe exited; CPU time 7203.390625
08:31:52 (11680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 87414423 bytes.
Dumping objects ->
{3835261} normal block at 0x000001D400496690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000001D400495EB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001D400495E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x000001D400496000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001D4004964D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x000001D4022122A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835173} normal block at 0x000001D400466850, 8 bytes long.
 Data: <  > &#212;   > 00 00 3E 00 D4 01 00 00 
{3833945} normal block at 0x000001D400466080, 8 bytes long.
 Data: <@ I &#212;   > 40 9D 49 00 D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D400455A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D40045B1C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001D400471FA0, 16 bytes long.
 Data: <&#216;9G &#212;           > D8 39 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D400471DC0, 16 bytes long.
 Data: <&#176;9G &#212;           > B0 39 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D40046C470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001D4004718C0, 16 bytes long.
 Data: < 9G &#212;           > 88 39 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D4004725E0, 16 bytes long.
 Data: <`9G &#212;           > 60 39 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D400471D70, 16 bytes long.
 Data: <89G &#212;           > 38 39 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D400472310, 16 bytes long.
 Data: < 9G &#212;           > 10 39 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D40046B180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001D400472270, 16 bytes long.
 Data: <&#248;&#196;E &#212;           > F8 C4 45 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D40046CF50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001D400471780, 16 bytes long.
 Data: <&#208;&#196;E &#212;           > D0 C4 45 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D400472220, 16 bytes long.
 Data: <&#168;&#196;E &#212;           > A8 C4 45 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D400471C80, 16 bytes long.
 Data: < &#196;E &#212;           > 80 C4 45 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D400472180, 16 bytes long.
 Data: <X&#196;E &#212;           > 58 C4 45 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D400471A00, 16 bytes long.
 Data: <0&#196;E &#212;           > 30 C4 45 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D400471820, 16 bytes long.
 Data: < &#196;E &#212;           > 08 C4 45 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D40046C410, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{270} normal block at 0x000001D400471FF0, 16 bytes long.
 Data: <&#224;&#195;E &#212;           > E0 C3 45 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D40045C3E0, 320 bytes long.
 Data: <&#240; G &#212;    &#196;F &#212;   > F0 1F 47 00 D4 01 00 00 10 C4 46 00 D4 01 00 00 
{268} normal block at 0x000001D400471AF0, 16 bytes long.
 Data: <&#240;8G &#212;           > F0 38 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D4004723B0, 16 bytes long.
 Data: <&#200;8G &#212;           > C8 38 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D40046CB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001D400472450, 16 bytes long.
 Data: <&#160;8G &#212;           > A0 38 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D40046CE90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001D400471870, 16 bytes long.
 Data: <&#232;7G &#212;           > E8 37 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D400472360, 16 bytes long.
 Data: <&#192;7G &#212;           > C0 37 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D400472090, 16 bytes long.
 Data: < 7G &#212;           > 98 37 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D400471D20, 16 bytes long.
 Data: <p7G &#212;           > 70 37 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D400471CD0, 16 bytes long.
 Data: <H7G &#212;           > 48 37 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D4004720E0, 16 bytes long.
 Data: < 7G &#212;           > 20 37 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D400472590, 16 bytes long.
 Data: <p&#174;F &#212;           > 70 AE 46 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D40046AE70, 40 bytes long.
 Data: < %G &#212;   &#160;"! &#212;   > 90 25 47 00 D4 01 00 00 A0 22 21 02 D4 01 00 00 
{254} normal block at 0x000001D400471AA0, 16 bytes long.
 Data: < 7G &#212;           > 00 37 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D400471C30, 16 bytes long.
 Data: <&#216;6G &#212;           > D8 36 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D40046C770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001D400471F50, 16 bytes long.
 Data: <&#176;6G &#212;           > B0 36 47 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D4004736B0, 992 bytes long.
 Data: <P G &#212;   p&#199;F &#212;   > 50 1F 47 00 D4 01 00 00 70 C7 46 00 D4 01 00 00 
{86} normal block at 0x000001D40046C6B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001D400466800, 16 bytes long.
 Data: < &#174;F &#212;           > 00 AE 46 00 D4 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D40046AE00, 40 bytes long.
 Data: < hF &#212;   &#176;&#198;F &#212;   > 00 68 46 00 D4 01 00 00 B0 C6 46 00 D4 01 00 00 
{63} normal block at 0x000001D400466CB0, 16 bytes long.
 Data: < &#234;&#198;&#150;&#247;           > 80 EA C6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D4004668F0, 16 bytes long.
 Data: <@&#233;&#198;&#150;&#247;           > 40 E9 C6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D400466120, 16 bytes long.
 Data: <&#248;W&#195;&#150;&#247;           > F8 57 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D400466C10, 16 bytes long.
 Data: <&#216;W&#195;&#150;&#247;           > D8 57 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D4004667B0, 16 bytes long.
 Data: <P &#195;&#150;&#247;           > 50 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D400466670, 16 bytes long.
 Data: <0 &#195;&#150;&#247;           > 30 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D4004668A0, 16 bytes long.
 Data: <&#224; &#195;&#150;&#247;           > E0 02 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D4004662B0, 16 bytes long.
 Data: <  &#195;&#150;&#247;           > 10 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D400466990, 16 bytes long.
 Data: <p &#195;&#150;&#247;           > 70 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D400466B20, 16 bytes long.
 Data: < &#192;&#193;&#150;&#247;           > 18 C0 C1 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra