Task 38581535

Name HIF2A_A39_A28_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND9236_0
Workunit 31546055
Created 12 Dec 2025, 10:51:27 UTC
Sent 12 Dec 2025, 10:52:27 UTC
Report deadline 17 Dec 2025, 10:52:27 UTC
Received 12 Dec 2025, 18:31:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642459
Run time 3 hours 32 min 43 sec
CPU time 3 hours 32 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,327.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 536.55 MB
Peak swap size 24.76 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:18:33 (22976): wrapper (7.9.26016): starting
22:18:33 (22976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A28_0.pdb
QB_A39_A28_0.xml
QB_A39_A28_equil.pdb
QB_A39_A28.inpcrd
QB_A39_A28_input.yaml
QB_A39_A28_mdlambda.pdb
QB_A39_A28_min.pdb
QB_A39_A28_npt.pdb
QB_A39_A28.pdb
QB_A39_A28.prmtop
QB_A39_A28_sys.xml
QB_A39_A28_therm.pdb
run.bat
run.sh
22:18:35 (22976): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:18:35 (22976): 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\12\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\12\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
01:31:28 (22976): C:/Windows/system32/cmd.exe exited; CPU time 12763.984375
01:31:28 (22976): 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: 177807691 bytes.
Dumping objects ->
{3835316} normal block at 0x000001C317F29BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000001C317F2A5D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001C317F2A560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x000001C317F29C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001C317F29FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x000001C317ECCA40, 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) : {3835228} normal block at 0x000001C3161514F0, 8 bytes long.
 Data: <    &#195;   > 00 00 05 16 C3 01 00 00 
{3833957} normal block at 0x000001C316151BD0, 8 bytes long.
 Data: <&#224;&#231;&#226; &#195;   > E0 E7 E2 17 C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C316152470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C3161367A0, 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 0x000001C316147660, 16 bytes long.
 Data: <&#248;7  &#195;           > F8 37 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C316147610, 16 bytes long.
 Data: <&#208;7  &#195;           > D0 37 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C31614CA70, 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 0x000001C316147160, 16 bytes long.
 Data: <&#168;7  &#195;           > A8 37 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C316147020, 16 bytes long.
 Data: < 7  &#195;           > 80 37 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C316147F20, 16 bytes long.
 Data: <X7  &#195;           > 58 37 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C316147ED0, 16 bytes long.
 Data: <07  &#195;           > 30 37 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C31614DB80, 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 0x000001C316147E30, 16 bytes long.
 Data: <(&#215;  &#195;           > 28 D7 14 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C31614CB90, 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 0x000001C316147CA0, 16 bytes long.
 Data: < &#215;  &#195;           > 00 D7 14 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C316147AC0, 16 bytes long.
 Data: <&#216;&#214;  &#195;           > D8 D6 14 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C3161472F0, 16 bytes long.
 Data: <&#176;&#214;  &#195;           > B0 D6 14 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C316147750, 16 bytes long.
 Data: < &#214;  &#195;           > 88 D6 14 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C316151900, 16 bytes long.
 Data: <`&#214;  &#195;           > 60 D6 14 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C3161518B0, 16 bytes long.
 Data: <8&#214;  &#195;           > 38 D6 14 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C31614C4D0, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{276} normal block at 0x000001C316151810, 16 bytes long.
 Data: < &#214;  &#195;           > 10 D6 14 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C31614D610, 320 bytes long.
 Data: <    &#195;   &#208;&#196;  &#195;   > 10 18 15 16 C3 01 00 00 D0 C4 14 16 C3 01 00 00 
{274} normal block at 0x000001C3161516D0, 16 bytes long.
 Data: < 7  &#195;           > 10 37 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C3161515E0, 16 bytes long.
 Data: <&#232;6  &#195;           > E8 36 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C31614C470, 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 0x000001C316151540, 16 bytes long.
 Data: <&#192;6  &#195;           > C0 36 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C31614C3B0, 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 0x000001C316151AE0, 16 bytes long.
 Data: < 6  &#195;           > 08 36 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C316151590, 16 bytes long.
 Data: <&#224;5  &#195;           > E0 35 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C316151860, 16 bytes long.
 Data: <&#184;5  &#195;           > B8 35 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C316151720, 16 bytes long.
 Data: < 5  &#195;           > 90 35 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C3161519F0, 16 bytes long.
 Data: <h5  &#195;           > 68 35 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C3161519A0, 16 bytes long.
 Data: <@5  &#195;           > 40 35 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C316151680, 16 bytes long.
 Data: <&#208;&#220;  &#195;           > D0 DC 14 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C31614DCD0, 40 bytes long.
 Data: <    &#195;   @&#202;&#236; &#195;   > 80 16 15 16 C3 01 00 00 40 CA EC 17 C3 01 00 00 
{260} normal block at 0x000001C316151A40, 16 bytes long.
 Data: < 5  &#195;           > 20 35 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C316151C20, 16 bytes long.
 Data: <&#248;4  &#195;           > F8 34 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C31614C530, 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 0x000001C316151950, 16 bytes long.
 Data: <&#208;4  &#195;           > D0 34 15 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C3161534D0, 992 bytes long.
 Data: <P   &#195;   0&#197;  &#195;   > 50 19 15 16 C3 01 00 00 30 C5 14 16 C3 01 00 00 
{92} normal block at 0x000001C31614C410, 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 0x000001C316147700, 16 bytes long.
 Data: <p&#223;  &#195;           > 70 DF 14 16 C3 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001C31614DF70, 40 bytes long.
 Data: < w  &#195;    &#196;  &#195;   > 00 77 14 16 C3 01 00 00 10 C4 14 16 C3 01 00 00 
{69} normal block at 0x000001C316147480, 16 bytes long.
 Data: < &#234;] &#246;           > 80 EA 5D 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C316147340, 16 bytes long.
 Data: <@&#233;] &#246;           > 40 E9 5D 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C3161470C0, 16 bytes long.
 Data: <&#248;WZ &#246;           > F8 57 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C3161477F0, 16 bytes long.
 Data: <&#216;WZ &#246;           > D8 57 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C316147A70, 16 bytes long.
 Data: <P Z &#246;           > 50 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C3161476B0, 16 bytes long.
 Data: <0 Z &#246;           > 30 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C316147070, 16 bytes long.
 Data: <&#224; Z &#246;           > E0 02 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C316147840, 16 bytes long.
 Data: <  Z &#246;           > 10 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C3161479D0, 16 bytes long.
 Data: <p Z &#246;           > 70 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C316147390, 16 bytes long.
 Data: < &#192;X &#246;           > 18 C0 58 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra