Task 38677019

Name test_651-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND8236_0
Workunit 31618906
Created 26 Oct 2026, 13:00:41 UTC
Sent 26 Oct 2026, 13:00:43 UTC
Report deadline 31 Oct 2026, 13:00:43 UTC
Received 26 Oct 2026, 14:16:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625378
Run time 1 hours 10 min 43 sec
CPU time 1 hours 2 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,564.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.76 MB
Peak swap size 12.91 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:08:50 (18876): wrapper (7.9.26016): starting
07:08:50 (18876): 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
07:08:51 (18876): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:08:51 (18876): 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\0\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\0\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
08:16:09 (18876): C:/Windows/system32/cmd.exe exited; CPU time 3779.625000
08:16:09 (18876): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 72860955 bytes.
Dumping objects ->
{3835871} normal block at 0x0000025318444C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835860} normal block at 0x0000025316707650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835849} normal block at 0x00000253167076C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835838} normal block at 0x00000253167078F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835827} normal block at 0x00000253167075E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835796} normal block at 0x00000253184BB070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835785} normal block at 0x00000253183C2960, 120 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) : {3835782} normal block at 0x00000253166FDF40, 8 bytes long.
 Data: <  &#188; S   > 00 00 BC 16 53 02 00 00 
{3834849} normal block at 0x00000253183C1D60, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x00000253166FE260, 8 bytes long.
 Data: < yQ S   > 80 79 51 18 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000025316702480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000253166F7190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000025316708C20, 16 bytes long.
 Data: <&#248;&#146;p S           > F8 92 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025316708770, 16 bytes long.
 Data: <&#208;&#146;p S           > D0 92 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025316700C50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000025316708590, 16 bytes long.
 Data: <&#168;&#146;p S           > A8 92 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025316707F00, 16 bytes long.
 Data: < &#146;p S           > 80 92 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000253167081D0, 16 bytes long.
 Data: <X&#146;p S           > 58 92 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025316708540, 16 bytes long.
 Data: <0&#146;p S           > 30 92 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025316707420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000025316708040, 16 bytes long.
 Data: < &#251;n S           > 18 FB 6E 16 53 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000253167005F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000025316708180, 16 bytes long.
 Data: <&#240;&#250;n S           > F0 FA 6E 16 53 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000253167087C0, 16 bytes long.
 Data: <&#200;&#250;n S           > C8 FA 6E 16 53 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025316708720, 16 bytes long.
 Data: <&#160;&#250;n S           > A0 FA 6E 16 53 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025316708A90, 16 bytes long.
 Data: <x&#250;n S           > 78 FA 6E 16 53 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025316708A40, 16 bytes long.
 Data: <P&#250;n S           > 50 FA 6E 16 53 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000253167089F0, 16 bytes long.
 Data: <(&#250;n S           > 28 FA 6E 16 53 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025316700CB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000025316708C70, 16 bytes long.
 Data: < &#250;n S           > 00 FA 6E 16 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000253166EFA00, 320 bytes long.
 Data: <p&#140;p S   &#176; p S   > 70 8C 70 16 53 02 00 00 B0 0C 70 16 53 02 00 00 
{281} normal block at 0x0000025316708130, 16 bytes long.
 Data: < &#146;p S           > 10 92 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000253167089A0, 16 bytes long.
 Data: <&#232;&#145;p S           > E8 91 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025316700B30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000253167080E0, 16 bytes long.
 Data: <&#192;&#145;p S           > C0 91 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025316700A70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000025316708950, 16 bytes long.
 Data: < &#145;p S           > 08 91 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025316708310, 16 bytes long.
 Data: <&#224; p S           > E0 90 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025316708900, 16 bytes long.
 Data: <&#184; p S           > B8 90 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025316708630, 16 bytes long.
 Data: <  p S           > 90 90 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000253167083B0, 16 bytes long.
 Data: <h p S           > 68 90 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025316708AE0, 16 bytes long.
 Data: <@ p S           > 40 90 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000253167088B0, 16 bytes long.
 Data: < xp S           > 80 78 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025316707880, 40 bytes long.
 Data: <&#176; p S   p&#176;K S   > B0 88 70 16 53 02 00 00 70 B0 4B 18 53 02 00 00 
{267} normal block at 0x0000025316707EB0, 16 bytes long.
 Data: <  p S           > 20 90 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025316708DB0, 16 bytes long.
 Data: <&#248; p S           > F8 8F 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025316700DD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000025316708CC0, 16 bytes long.
 Data: <&#208; p S           > D0 8F 70 16 53 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025316708FD0, 992 bytes long.
 Data: <&#192;&#140;p S   &#208; p S   > C0 8C 70 16 53 02 00 00 D0 0D 70 16 53 02 00 00 
{99} normal block at 0x00000253167003B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000253166FDE50, 16 bytes long.
 Data: <0 o S           > 30 07 6F 16 53 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000253166F0730, 40 bytes long.
 Data: <P&#222;o S   &#176; p S   > 50 DE 6F 16 53 02 00 00 B0 03 70 16 53 02 00 00 
{76} normal block at 0x00000253166FDB80, 16 bytes long.
 Data: < &#234;&#135;>&#247;           > 80 EA 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000253166FDF90, 16 bytes long.
 Data: <@&#233;&#135;>&#247;           > 40 E9 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000253166FE2B0, 16 bytes long.
 Data: <&#248;W&#132;>&#247;           > F8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000253166FE670, 16 bytes long.
 Data: <&#216;W&#132;>&#247;           > D8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000253166FE1C0, 16 bytes long.
 Data: <P &#132;>&#247;           > 50 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000253166FE4E0, 16 bytes long.
 Data: <0 &#132;>&#247;           > 30 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000253166FDFE0, 16 bytes long.
 Data: <&#224; &#132;>&#247;           > E0 02 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000253166FE940, 16 bytes long.
 Data: <  &#132;>&#247;           > 10 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000253166FDC70, 16 bytes long.
 Data: <p &#132;>&#247;           > 70 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000253166FE030, 16 bytes long.
 Data: < &#192;&#130;>&#247;           > 18 C0 82 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra