Task 38696325

Name test_336-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND8973_1
Workunit 31636903
Created 31 Oct 2026, 22:09:36 UTC
Sent 31 Oct 2026, 22:09:38 UTC
Report deadline 5 Nov 2026, 22:09:38 UTC
Received 31 Oct 2026, 23:03:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 479449
Run time 25 min 49 sec
CPU time 23 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,331.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.79 MB
Peak swap size 8.51 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:37:28 (46492): wrapper (7.9.26016): starting
18:37:28 (46492): 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
18:37:29 (46492): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:37:29 (46492): 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\21\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\21\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
19:02:40 (46492): C:/Windows/system32/cmd.exe exited; CPU time 1425.468750
19:02:40 (46492): 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: 37913081 bytes.
Dumping objects ->
{3835504} normal block at 0x0000020C0A98BE50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835493} normal block at 0x0000020C0A98C470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x0000020C0A98CB70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835471} normal block at 0x0000020C0A98C320, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x0000020C0A98C5C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835429} normal block at 0x0000020C0A98AE40, 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) : {3835416} normal block at 0x0000020C0A95EEA0, 8 bytes long.
 Data: <  ;     > 00 00 3B 0C 0C 02 00 00 
{3833967} normal block at 0x0000020C0A95DF50, 8 bytes long.
 Data: <&#208;&#228;Y     > D0 E4 59 0C 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000020C0A962380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020C0A956C20, 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 0x0000020C0A967460, 16 bytes long.
 Data: <&#168;j&#150;             > A8 6A 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020C0A966FB0, 16 bytes long.
 Data: < j&#150;             > 80 6A 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020C0A961870, 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 0x0000020C0A966C90, 16 bytes long.
 Data: <Xj&#150;             > 58 6A 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020C0A9675A0, 16 bytes long.
 Data: <0j&#150;             > 30 6A 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020C0A967050, 16 bytes long.
 Data: < j&#150;             > 08 6A 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020C0A966F60, 16 bytes long.
 Data: <&#224;i&#150;             > E0 69 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020C0A964E30, 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 0x0000020C0A966D80, 16 bytes long.
 Data: < &#252;&#148;             > 88 FC 94 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020C0A960EB0, 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 0x0000020C0A967320, 16 bytes long.
 Data: <`&#252;&#148;             > 60 FC 94 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020C0A966C40, 16 bytes long.
 Data: <8&#252;&#148;             > 38 FC 94 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020C0A9678C0, 16 bytes long.
 Data: < &#252;&#148;             > 10 FC 94 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020C0A967AA0, 16 bytes long.
 Data: <&#232;&#251;&#148;             > E8 FB 94 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020C0A967870, 16 bytes long.
 Data: <&#192;&#251;&#148;             > C0 FB 94 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020C0A967A50, 16 bytes long.
 Data: < &#251;&#148;             > 98 FB 94 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C0A961210, 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 0x0000020C0A9670A0, 16 bytes long.
 Data: <p&#251;&#148;             > 70 FB 94 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020C0A94FB70, 320 bytes long.
 Data: <&#160;p&#150;       &#150;     > A0 70 96 0A 0C 02 00 00 10 12 96 0A 0C 02 00 00 
{279} normal block at 0x0000020C0A966E20, 16 bytes long.
 Data: <&#192;i&#150;             > C0 69 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020C0A967410, 16 bytes long.
 Data: < i&#150;             > 98 69 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020C0A960F70, 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 0x0000020C0A966F10, 16 bytes long.
 Data: <pi&#150;             > 70 69 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020C0A9612D0, 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 0x0000020C0A9673C0, 16 bytes long.
 Data: <&#184;h&#150;             > B8 68 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C0A967280, 16 bytes long.
 Data: < h&#150;             > 90 68 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020C0A967780, 16 bytes long.
 Data: <hh&#150;             > 68 68 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020C0A9672D0, 16 bytes long.
 Data: <@h&#150;             > 40 68 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020C0A967370, 16 bytes long.
 Data: < h&#150;             > 18 68 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020C0A95E630, 16 bytes long.
 Data: <&#240;g&#150;             > F0 67 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C0A95E5E0, 16 bytes long.
 Data: <&#208;I&#150;             > D0 49 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020C0A9649D0, 40 bytes long.
 Data: <&#224;&#229;&#149;     @&#174;      > E0 E5 95 0A 0C 02 00 00 40 AE 98 0A 0C 02 00 00 
{265} normal block at 0x0000020C0A95E540, 16 bytes long.
 Data: <&#208;g&#150;             > D0 67 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020C0A95E310, 16 bytes long.
 Data: <&#168;g&#150;             > A8 67 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020C0A960E50, 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 0x0000020C0A95E220, 16 bytes long.
 Data: < g&#150;             > 80 67 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020C0A966780, 992 bytes long.
 Data: < &#226;&#149;     P &#150;     > 20 E2 95 0A 0C 02 00 00 50 0E 96 0A 0C 02 00 00 
{97} normal block at 0x0000020C0A961150, 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 0x0000020C0A95E2C0, 16 bytes long.
 Data: <&#208;P&#150;             > D0 50 96 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000020C0A9650D0, 40 bytes long.
 Data: <&#192;&#226;&#149;     P &#150;     > C0 E2 95 0A 0C 02 00 00 50 11 96 0A 0C 02 00 00 
{74} normal block at 0x0000020C0A95EBD0, 16 bytes long.
 Data: < &#234;B&#235;&#247;           > 80 EA 42 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020C0A95E9A0, 16 bytes long.
 Data: <@&#233;B&#235;&#247;           > 40 E9 42 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020C0A95EB30, 16 bytes long.
 Data: <&#248;W?&#235;&#247;           > F8 57 3F EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020C0A95EB80, 16 bytes long.
 Data: <&#216;W?&#235;&#247;           > D8 57 3F EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020C0A95EDB0, 16 bytes long.
 Data: <P ?&#235;&#247;           > 50 04 3F EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020C0A95EA90, 16 bytes long.
 Data: <0 ?&#235;&#247;           > 30 04 3F EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020C0A95E720, 16 bytes long.
 Data: <&#224; ?&#235;&#247;           > E0 02 3F EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020C0A95E810, 16 bytes long.
 Data: <  ?&#235;&#247;           > 10 04 3F EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020C0A95ED60, 16 bytes long.
 Data: <p ?&#235;&#247;           > 70 04 3F EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020C0A95EE50, 16 bytes long.
 Data: < &#192;=&#235;&#247;           > 18 C0 3D EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra