Task 38619673

Name HIF2A_2_A02_A08_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND0355_0
Workunit 31571002
Created 19 Apr 2026, 0:29:36 UTC
Sent 19 Apr 2026, 0:29:45 UTC
Report deadline 24 Apr 2026, 0:29:45 UTC
Received 19 Apr 2026, 2:32:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 2 hours 0 min 34 sec
CPU time 1 hours 57 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.58 MB
Peak swap size 6.52 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:32:36 (80940): wrapper (7.9.26016): starting
17:32:36 (80940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
17:32:37 (80940): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:32:37 (80940): 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\0\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\0\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
19:32:18 (80940): C:/Windows/system32/cmd.exe exited; CPU time 7030.421875
19:32:18 (80940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 189731415 bytes.
Dumping objects ->
{3835628} normal block at 0x000001B86459CEB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000001B8629696A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001B862969630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000001B8629695C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000001B862969550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000001B86454EB20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001B864563370, 102 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) : {3835539} normal block at 0x000001B862960770, 8 bytes long.
 Data: <  &#204;b&#184;   > 00 00 CC 62 B8 01 00 00 
{3834728} normal block at 0x000001B864563000, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001B862960E00, 8 bytes long.
 Data: < &#188;Yd&#184;   > 90 BC 59 64 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B862953F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B862954FB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001B862969E10, 16 bytes long.
 Data: < &#171;&#150;b&#184;           > 08 AB 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B86296A680, 16 bytes long.
 Data: <&#224;&#170;&#150;b&#184;           > E0 AA 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B8629635D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001B86296A540, 16 bytes long.
 Data: <&#184;&#170;&#150;b&#184;           > B8 AA 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B86296A310, 16 bytes long.
 Data: < &#170;&#150;b&#184;           > 90 AA 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B862969FA0, 16 bytes long.
 Data: <h&#170;&#150;b&#184;           > 68 AA 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B862969A00, 16 bytes long.
 Data: <@&#170;&#150;b&#184;           > 40 AA 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B862969010, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001B86296A270, 16 bytes long.
 Data: < &#190;&#148;b&#184;           > 08 BE 94 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B862963690, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001B86296A220, 16 bytes long.
 Data: <&#224;&#189;&#148;b&#184;           > E0 BD 94 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B86296A180, 16 bytes long.
 Data: <&#184;&#189;&#148;b&#184;           > B8 BD 94 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B86296A0E0, 16 bytes long.
 Data: < &#189;&#148;b&#184;           > 90 BD 94 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B86296A4F0, 16 bytes long.
 Data: <h&#189;&#148;b&#184;           > 68 BD 94 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B86296A720, 16 bytes long.
 Data: <@&#189;&#148;b&#184;           > 40 BD 94 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B8629698C0, 16 bytes long.
 Data: < &#189;&#148;b&#184;           > 18 BD 94 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B862963150, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001B86296A630, 16 bytes long.
 Data: <&#240;&#188;&#148;b&#184;           > F0 BC 94 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B86294BCF0, 320 bytes long.
 Data: <0&#166;&#150;b&#184;   P1&#150;b&#184;   > 30 A6 96 62 B8 01 00 00 50 31 96 62 B8 01 00 00 
{279} normal block at 0x000001B862969DC0, 16 bytes long.
 Data: < &#170;&#150;b&#184;           > 20 AA 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B86296A400, 16 bytes long.
 Data: <&#248;&#169;&#150;b&#184;           > F8 A9 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B862963CF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001B862969960, 16 bytes long.
 Data: <&#208;&#169;&#150;b&#184;           > D0 A9 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B8629630F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001B862969870, 16 bytes long.
 Data: < &#169;&#150;b&#184;           > 18 A9 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B86296A4A0, 16 bytes long.
 Data: <&#240;&#168;&#150;b&#184;           > F0 A8 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B86296A040, 16 bytes long.
 Data: <&#200;&#168;&#150;b&#184;           > C8 A8 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B862969820, 16 bytes long.
 Data: <&#160;&#168;&#150;b&#184;           > A0 A8 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B862969BE0, 16 bytes long.
 Data: <x&#168;&#150;b&#184;           > 78 A8 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B86296A2C0, 16 bytes long.
 Data: <P&#168;&#150;b&#184;           > 50 A8 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B86296A130, 16 bytes long.
 Data: <&#240; &#150;b&#184;           > F0 90 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B8629690F0, 40 bytes long.
 Data: <0&#161;&#150;b&#184;    &#235;Td&#184;   > 30 A1 96 62 B8 01 00 00 20 EB 54 64 B8 01 00 00 
{265} normal block at 0x000001B862969D20, 16 bytes long.
 Data: <0&#168;&#150;b&#184;           > 30 A8 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B86296A770, 16 bytes long.
 Data: < &#168;&#150;b&#184;           > 08 A8 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B862963090, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001B86296A090, 16 bytes long.
 Data: <&#224;&#167;&#150;b&#184;           > E0 A7 96 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B86296A7E0, 992 bytes long.
 Data: < &#160;&#150;b&#184;    0&#150;b&#184;   > 90 A0 96 62 B8 01 00 00 90 30 96 62 B8 01 00 00 
{97} normal block at 0x000001B862963BD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001B862960B30, 16 bytes long.
 Data: <`&#202;&#148;b&#184;           > 60 CA 94 62 B8 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001B86294CA60, 40 bytes long.
 Data: <0 &#150;b&#184;   &#208;;&#150;b&#184;   > 30 0B 96 62 B8 01 00 00 D0 3B 96 62 B8 01 00 00 
{74} normal block at 0x000001B862960AE0, 16 bytes long.
 Data: < &#234;@&#156;&#246;           > 80 EA 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B8629602C0, 16 bytes long.
 Data: <@&#233;@&#156;&#246;           > 40 E9 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B862960D60, 16 bytes long.
 Data: <&#248;W=&#156;&#246;           > F8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B862960EA0, 16 bytes long.
 Data: <&#216;W=&#156;&#246;           > D8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B8629609A0, 16 bytes long.
 Data: <P =&#156;&#246;           > 50 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B862960F90, 16 bytes long.
 Data: <0 =&#156;&#246;           > 30 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B862960A90, 16 bytes long.
 Data: <&#224; =&#156;&#246;           > E0 02 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B8629605E0, 16 bytes long.
 Data: <  =&#156;&#246;           > 10 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B862961210, 16 bytes long.
 Data: <p =&#156;&#246;           > 70 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B8629611C0, 16 bytes long.
 Data: < &#192;;&#156;&#246;           > 18 C0 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra