Task 38581409

Name HIF2A_A21_A06_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND9722_0
Workunit 31545933
Created 12 Dec 2025, 10:47:19 UTC
Sent 12 Dec 2025, 10:49:06 UTC
Report deadline 17 Dec 2025, 10:49:06 UTC
Received 13 Dec 2025, 0:14:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602451
Run time 12 hours 14 min 32 sec
CPU time 12 hours 14 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,202.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 445.35 MB
Peak swap size 4.88 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:50:37 (17704): wrapper (7.9.26016): starting
11:50:37 (17704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06_equil.pdb
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06_mdlambda.pdb
QB_A21_A06_min.pdb
QB_A21_A06_npt.pdb
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
QB_A21_A06_therm.pdb
run.bat
run.sh
11:50:53 (17704): Library/usr/bin/tar.exe exited; CPU time 0.062500
11:50:53 (17704): 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
01:13:46 (17704): C:/Windows/system32/cmd.exe exited; CPU time 44072.812500
01:13:46 (17704): 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: 695186707 bytes.
Dumping objects ->
{3835511} normal block at 0x000001CAB1644F70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x000001CAB1645520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x000001CAB1645440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835478} normal block at 0x000001CAB1645130, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x000001CAB16450C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835436} normal block at 0x000001CAB3216F00, 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) : {3835423} normal block at 0x000001CAB163D3A0, 8 bytes long.
 Data: <  [&#177;&#202;   > 00 00 5B B1 CA 01 00 00 
{3833965} normal block at 0x000001CAB163D940, 8 bytes long.
 Data: <&#224;&#213;b&#177;&#202;   > E0 D5 62 B1 CA 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001CAB16313D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CAB1632570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001CAB1645D20, 16 bytes long.
 Data: <hjd&#177;&#202;           > 68 6A 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CAB1646400, 16 bytes long.
 Data: <@jd&#177;&#202;           > 40 6A 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CAB16418C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001CAB1646360, 16 bytes long.
 Data: < jd&#177;&#202;           > 18 6A 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CAB1646130, 16 bytes long.
 Data: <&#240;id&#177;&#202;           > F0 69 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CAB1645FA0, 16 bytes long.
 Data: <&#200;id&#177;&#202;           > C8 69 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CAB1645C30, 16 bytes long.
 Data: <&#160;id&#177;&#202;           > A0 69 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CAB1645050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001CAB1646040, 16 bytes long.
 Data: <&#200; d&#177;&#202;           > C8 08 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CAB1640D20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001CAB1646630, 16 bytes long.
 Data: <&#160; d&#177;&#202;           > A0 08 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CAB1645870, 16 bytes long.
 Data: <x d&#177;&#202;           > 78 08 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CAB1645AF0, 16 bytes long.
 Data: <P d&#177;&#202;           > 50 08 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CAB16465E0, 16 bytes long.
 Data: <( d&#177;&#202;           > 28 08 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CAB1646590, 16 bytes long.
 Data: <  d&#177;&#202;           > 00 08 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CAB16462C0, 16 bytes long.
 Data: <&#216; d&#177;&#202;           > D8 07 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CAB1641320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001CAB1646220, 16 bytes long.
 Data: <&#176; d&#177;&#202;           > B0 07 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CAB16407B0, 320 bytes long.
 Data: < bd&#177;&#202;     d&#177;&#202;   > 20 62 64 B1 CA 01 00 00 20 13 64 B1 CA 01 00 00 
{278} normal block at 0x000001CAB1645FF0, 16 bytes long.
 Data: < id&#177;&#202;           > 80 69 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CAB1645E60, 16 bytes long.
 Data: <Xid&#177;&#202;           > 58 69 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CAB1641560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001CAB1646090, 16 bytes long.
 Data: <0id&#177;&#202;           > 30 69 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CAB16414A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001CAB1646180, 16 bytes long.
 Data: <xhd&#177;&#202;           > 78 68 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CAB1646450, 16 bytes long.
 Data: <Phd&#177;&#202;           > 50 68 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CAB1645BE0, 16 bytes long.
 Data: <(hd&#177;&#202;           > 28 68 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CAB16461D0, 16 bytes long.
 Data: < hd&#177;&#202;           > 00 68 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CAB16460E0, 16 bytes long.
 Data: <&#216;gd&#177;&#202;           > D8 67 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CAB1646680, 16 bytes long.
 Data: <&#176;gd&#177;&#202;           > B0 67 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CAB1645A50, 16 bytes long.
 Data: < Rd&#177;&#202;           > 80 52 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CAB1645280, 40 bytes long.
 Data: <PZd&#177;&#202;    o!&#179;&#202;   > 50 5A 64 B1 CA 01 00 00 00 6F 21 B3 CA 01 00 00 
{264} normal block at 0x000001CAB1646270, 16 bytes long.
 Data: < gd&#177;&#202;           > 90 67 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CAB1646310, 16 bytes long.
 Data: <hgd&#177;&#202;           > 68 67 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CAB1641800, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001CAB1645CD0, 16 bytes long.
 Data: <@gd&#177;&#202;           > 40 67 64 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CAB1646740, 992 bytes long.
 Data: <&#208;\d&#177;&#202;     d&#177;&#202;   > D0 5C 64 B1 CA 01 00 00 00 18 64 B1 CA 01 00 00 
{96} normal block at 0x000001CAB16411A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001CAB163D6C0, 16 bytes long.
 Data: <p c&#177;&#202;           > 70 06 63 B1 CA 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001CAB1630670, 40 bytes long.
 Data: <&#192;&#214;c&#177;&#202;   &#160; d&#177;&#202;   > C0 D6 63 B1 CA 01 00 00 A0 11 64 B1 CA 01 00 00 
{73} normal block at 0x000001CAB163DA30, 16 bytes long.
 Data: < &#234;g@&#246;           > 80 EA 67 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CAB163D260, 16 bytes long.
 Data: <@&#233;g@&#246;           > 40 E9 67 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CAB163D300, 16 bytes long.
 Data: <&#248;Wd@&#246;           > F8 57 64 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CAB163D120, 16 bytes long.
 Data: <&#216;Wd@&#246;           > D8 57 64 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CAB163DB20, 16 bytes long.
 Data: <P d@&#246;           > 50 04 64 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CAB163D170, 16 bytes long.
 Data: <0 d@&#246;           > 30 04 64 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CAB163D670, 16 bytes long.
 Data: <&#224; d@&#246;           > E0 02 64 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CAB163D8F0, 16 bytes long.
 Data: <  d@&#246;           > 10 04 64 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CAB163D8A0, 16 bytes long.
 Data: <p d@&#246;           > 70 04 64 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CAB163D580, 16 bytes long.
 Data: < &#192;b@&#246;           > 18 C0 62 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra