Task 38623468

Name p38_2_A14_A01_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND1494_0
Workunit 31574074
Created 21 Apr 2026, 13:43:28 UTC
Sent 21 Apr 2026, 13:43:32 UTC
Report deadline 26 Apr 2026, 13:43:32 UTC
Received 21 Apr 2026, 22:16:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 533156
Run time 8 hours 15 min 31 sec
CPU time 5 hours 25 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,033.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.59 MB
Peak swap size 8.23 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:00:11 (73684): wrapper (7.9.26016): starting
15:00:11 (73684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A01_0.pdb
QB_A14_A01_0.xml
QB_A14_A01.inpcrd
QB_A14_A01_input.yaml
QB_A14_A01.pdb
QB_A14_A01.prmtop
QB_A14_A01_sys.xml
run.bat
run.sh
15:00:13 (73684): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:00:13 (73684): 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\9\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\9\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
23:14:26 (73684): C:/Windows/system32/cmd.exe exited; CPU time 19502.671875
23:14:26 (73684): 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: 718995907 bytes.
Dumping objects ->
{3835268} normal block at 0x000002645FAED140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000002645FAEC7A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000002645FAECDC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x000002645FAED1B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002645FAED0D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x00000264631C7700, 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) : {3835180} normal block at 0x000002645FAE3C50, 8 bytes long.
 Data: <  uad   > 00 00 75 61 64 02 00 00 
{3833965} normal block at 0x000002645FAE2F30, 8 bytes long.
 Data: <p&#196;&#172;_d   > 70 C4 AC 5F 64 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002645FACF710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002645FAE9E30, 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 0x000002645FAE8CE0, 16 bytes long.
 Data: <  &#174;_d           > 98 81 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002645FAE89C0, 16 bytes long.
 Data: <p &#174;_d           > 70 81 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002645FADE690, 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 0x000002645FAE8C90, 16 bytes long.
 Data: <H &#174;_d           > 48 81 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002645FAE8420, 16 bytes long.
 Data: <  &#174;_d           > 20 81 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002645FAE84C0, 16 bytes long.
 Data: <&#248; &#174;_d           > F8 80 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002645FAE8560, 16 bytes long.
 Data: <&#208; &#174;_d           > D0 80 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002645FAE19B0, 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 0x000002645FAE82E0, 16 bytes long.
 Data: <xz&#174;_d           > 78 7A AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002645FADE870, 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 0x000002645FAE8EC0, 16 bytes long.
 Data: <Pz&#174;_d           > 50 7A AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002645FAE8BA0, 16 bytes long.
 Data: <(z&#174;_d           > 28 7A AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002645FAE8970, 16 bytes long.
 Data: < z&#174;_d           > 00 7A AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002645FAE8B50, 16 bytes long.
 Data: <&#216;y&#174;_d           > D8 79 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002645FAE8510, 16 bytes long.
 Data: <&#176;y&#174;_d           > B0 79 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002645FAE8A10, 16 bytes long.
 Data: < y&#174;_d           > 88 79 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002645FADEDB0, 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 0x000002645FAE8C40, 16 bytes long.
 Data: <`y&#174;_d           > 60 79 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002645FAE7960, 320 bytes long.
 Data: <@&#140;&#174;_d   &#176;&#237;&#173;_d   > 40 8C AE 5F 64 02 00 00 B0 ED AD 5F 64 02 00 00 
{278} normal block at 0x000002645FAE8BF0, 16 bytes long.
 Data: <&#176; &#174;_d           > B0 80 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002645FAE8DD0, 16 bytes long.
 Data: <  &#174;_d           > 88 80 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002645FADEC30, 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 0x000002645FAE8B00, 16 bytes long.
 Data: <` &#174;_d           > 60 80 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002645FADE510, 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 0x000002645FAE8E70, 16 bytes long.
 Data: <&#168; &#174;_d           > A8 7F AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002645FAE8D80, 16 bytes long.
 Data: <  &#174;_d           > 80 7F AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002645FAE9230, 16 bytes long.
 Data: <X &#174;_d           > 58 7F AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002645FAE8E20, 16 bytes long.
 Data: <0 &#174;_d           > 30 7F AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002645FAE3520, 16 bytes long.
 Data: <  &#174;_d           > 08 7F AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002645FAE34D0, 16 bytes long.
 Data: <&#224;~&#174;_d           > E0 7E AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002645FAE3200, 16 bytes long.
 Data: <&#192; &#174;_d           > C0 1C AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002645FAE1CC0, 40 bytes long.
 Data: < 2&#174;_d    w cd   > 00 32 AE 5F 64 02 00 00 00 77 1C 63 64 02 00 00 
{264} normal block at 0x000002645FAE3CF0, 16 bytes long.
 Data: <&#192;~&#174;_d           > C0 7E AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002645FAE37A0, 16 bytes long.
 Data: < ~&#174;_d           > 98 7E AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002645FADEF30, 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 0x000002645FAE30C0, 16 bytes long.
 Data: <p~&#174;_d           > 70 7E AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002645FAE7E70, 992 bytes long.
 Data: <&#192;0&#174;_d   0&#239;&#173;_d   > C0 30 AE 5F 64 02 00 00 30 EF AD 5F 64 02 00 00 
{96} normal block at 0x000002645FADE630, 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 0x000002645FAE3570, 16 bytes long.
 Data: <&#160; &#174;_d           > A0 16 AE 5F 64 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002645FAE16A0, 40 bytes long.
 Data: <p5&#174;_d   0&#230;&#173;_d   > 70 35 AE 5F 64 02 00 00 30 E6 AD 5F 64 02 00 00 
{73} normal block at 0x000002645FAE3980, 16 bytes long.
 Data: < &#234; C&#246;           > 80 EA 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002645FAE33E0, 16 bytes long.
 Data: <@&#233; C&#246;           > 40 E9 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002645FAE3B60, 16 bytes long.
 Data: <&#248;W C&#246;           > F8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002645FAE3750, 16 bytes long.
 Data: <&#216;W C&#246;           > D8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002645FAE3890, 16 bytes long.
 Data: <P  C&#246;           > 50 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002645FAE37F0, 16 bytes long.
 Data: <0  C&#246;           > 30 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002645FAE3E30, 16 bytes long.
 Data: <&#224;  C&#246;           > E0 02 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002645FAE3A20, 16 bytes long.
 Data: <   C&#246;           > 10 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002645FAE3390, 16 bytes long.
 Data: <p  C&#246;           > 70 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002645FAE3C00, 16 bytes long.
 Data: < &#192; C&#246;           > 18 C0 15 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra