Task 38675498

Name test_849-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND0613_0
Workunit 31617469
Created 26 Oct 2026, 8:27:57 UTC
Sent 26 Oct 2026, 8:27:59 UTC
Report deadline 31 Oct 2026, 8:27:59 UTC
Received 26 Oct 2026, 11:50:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562435
Run time 1 hours 40 min 7 sec
CPU time 1 hours 29 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.17 MB
Peak swap size 2.19 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:12:13 (8992): wrapper (7.9.26016): starting
04:12:13 (8992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
04:12:16 (8992): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:12:16 (8992): 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\4\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\4\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
05:49:42 (8992): C:/Windows/system32/cmd.exe exited; CPU time 5344.515625
05:49:42 (8992): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 63285387 bytes.
Dumping objects ->
{3835251} normal block at 0x000001830E3D8DE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001830E3D9470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001830E3D90F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001830E3D8FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001830E3D95C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001830E37B7C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001830C7A1E20, 235 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) : {3835162} normal block at 0x000001830C796590, 8 bytes long.
 Data: <  " &#131;   > 00 00 22 0E 83 01 00 00 
{3834555} normal block at 0x000001830C7A2A00, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001830C797210, 8 bytes long.
 Data: < &#233;! &#131;   > 90 E9 21 0E 83 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001830C7A0000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001830C785BC0, 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 0x000001830C7A19F0, 16 bytes long.
 Data: < 5z &#131;           > 08 35 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001830C7A1900, 16 bytes long.
 Data: <&#224;4z &#131;           > E0 34 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001830C79CD50, 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 0x000001830C7A18B0, 16 bytes long.
 Data: <&#184;4z &#131;           > B8 34 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001830C7A1B80, 16 bytes long.
 Data: < 4z &#131;           > 90 34 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001830C7A1860, 16 bytes long.
 Data: <h4z &#131;           > 68 34 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001830C7A1810, 16 bytes long.
 Data: <@4z &#131;           > 40 34 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001830C79B1F0, 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 0x000001830C7A19A0, 16 bytes long.
 Data: <X[x &#131;           > 58 5B 78 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001830C79CDB0, 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 0x000001830C7A1D60, 16 bytes long.
 Data: <0[x &#131;           > 30 5B 78 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001830C7A1A40, 16 bytes long.
 Data: < [x &#131;           > 08 5B 78 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001830C7A14F0, 16 bytes long.
 Data: <&#224;Zx &#131;           > E0 5A 78 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001830C7A1CC0, 16 bytes long.
 Data: <&#184;Zx &#131;           > B8 5A 78 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001830C7A0F50, 16 bytes long.
 Data: < Zx &#131;           > 90 5A 78 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001830C7A1770, 16 bytes long.
 Data: <hZx &#131;           > 68 5A 78 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001830C79C5D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001830C7A0FA0, 16 bytes long.
 Data: <@Zx &#131;           > 40 5A 78 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001830C785A40, 320 bytes long.
 Data: <&#160; z &#131;   &#208;&#197;y &#131;   > A0 0F 7A 0C 83 01 00 00 D0 C5 79 0C 83 01 00 00 
{268} normal block at 0x000001830C7A1AE0, 16 bytes long.
 Data: < 4z &#131;           > 20 34 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001830C7A14A0, 16 bytes long.
 Data: <&#248;3z &#131;           > F8 33 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001830C79C690, 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 0x000001830C7A1D10, 16 bytes long.
 Data: <&#208;3z &#131;           > D0 33 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001830C79C9F0, 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 0x000001830C7A12C0, 16 bytes long.
 Data: < 3z &#131;           > 18 33 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001830C7A1680, 16 bytes long.
 Data: <&#240;2z &#131;           > F0 32 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001830C7A1540, 16 bytes long.
 Data: <&#200;2z &#131;           > C8 32 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001830C7A0E60, 16 bytes long.
 Data: <&#160;2z &#131;           > A0 32 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001830C7A11D0, 16 bytes long.
 Data: <x2z &#131;           > 78 32 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001830C7A1950, 16 bytes long.
 Data: <P2z &#131;           > 50 32 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001830C7A10E0, 16 bytes long.
 Data: <0&#176;y &#131;           > 30 B0 79 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001830C79B030, 40 bytes long.
 Data: <&#224; z &#131;   &#192;&#183;7 &#131;   > E0 10 7A 0C 83 01 00 00 C0 B7 37 0E 83 01 00 00 
{254} normal block at 0x000001830C7A1450, 16 bytes long.
 Data: <02z &#131;           > 30 32 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001830C7A1090, 16 bytes long.
 Data: < 2z &#131;           > 08 32 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001830C79D170, 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 0x000001830C7A1A90, 16 bytes long.
 Data: <&#224;1z &#131;           > E0 31 7A 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001830C7A31E0, 992 bytes long.
 Data: <  z &#131;   p&#209;y &#131;   > 90 1A 7A 0C 83 01 00 00 70 D1 79 0C 83 01 00 00 
{86} normal block at 0x000001830C79D230, 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 0x000001830C796540, 16 bytes long.
 Data: <0&#183;y &#131;           > 30 B7 79 0C 83 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001830C79B730, 40 bytes long.
 Data: <@ey &#131;   0&#210;y &#131;   > 40 65 79 0C 83 01 00 00 30 D2 79 0C 83 01 00 00 
{63} normal block at 0x000001830C7964A0, 16 bytes long.
 Data: < &#234;&#201;^&#247;           > 80 EA C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001830C796450, 16 bytes long.
 Data: <@&#233;&#201;^&#247;           > 40 E9 C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001830C797120, 16 bytes long.
 Data: <&#248;W&#198;^&#247;           > F8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001830C796B80, 16 bytes long.
 Data: <&#216;W&#198;^&#247;           > D8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001830C796720, 16 bytes long.
 Data: <P &#198;^&#247;           > 50 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001830C7971C0, 16 bytes long.
 Data: <0 &#198;^&#247;           > 30 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001830C796EF0, 16 bytes long.
 Data: <&#224; &#198;^&#247;           > E0 02 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001830C796770, 16 bytes long.
 Data: <  &#198;^&#247;           > 10 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001830C796360, 16 bytes long.
 Data: <p &#198;^&#247;           > 70 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001830C797170, 16 bytes long.
 Data: < &#192;&#196;^&#247;           > 18 C0 C4 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra