Task 38699048

Name test_436-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND2298_1
Workunit 31639493
Created 3 Nov 2026, 11:59:29 UTC
Sent 3 Nov 2026, 11:59:32 UTC
Report deadline 8 Nov 2026, 11:59:32 UTC
Received 3 Nov 2026, 12:26:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 24 min 54 sec
CPU time 19 min 51 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 711.21 MB
Peak swap size 6.99 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:01:03 (1380): wrapper (7.9.26016): starting
04:01:03 (1380): 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
04:01:07 (1380): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:01:07 (1380): 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\11\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\11\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
04:25:14 (1380): C:/Windows/system32/cmd.exe exited; CPU time 1191.343750
04:25:14 (1380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 13108143 bytes.
Dumping objects ->
{3835229} normal block at 0x00000292978A46F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000292978A4A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000292978A4990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x00000292978A4AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x00000292978A4680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x00000292995F4140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x000002929960EAA0, 102 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) : {3835139} normal block at 0x000002929789EFB0, 8 bytes long.
 Data: <  &#213;&#151;&#146;   > 00 00 D5 97 92 02 00 00 
{3834536} normal block at 0x000002929960EB50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002929789EEC0, 8 bytes long.
 Data: < &#159;&#140;&#151;&#146;   > 00 9F 8C 97 92 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000292978A07B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000292978965C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000292978A6040, 16 bytes long.
 Data: <(d&#138;&#151;&#146;           > 28 64 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000292978A5A00, 16 bytes long.
 Data: < d&#138;&#151;&#146;           > 00 64 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000292978A0360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000292978A5690, 16 bytes long.
 Data: <&#216;c&#138;&#151;&#146;           > D8 63 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000292978A5C30, 16 bytes long.
 Data: <&#176;c&#138;&#151;&#146;           > B0 63 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000292978A5B90, 16 bytes long.
 Data: < c&#138;&#151;&#146;           > 88 63 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000292978A5500, 16 bytes long.
 Data: <`c&#138;&#151;&#146;           > 60 63 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000292978A4B50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000292978A5820, 16 bytes long.
 Data: <8&#238; &#151;&#146;           > 38 EE 88 97 92 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002929789F820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000292978A5960, 16 bytes long.
 Data: < &#238; &#151;&#146;           > 10 EE 88 97 92 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000292978A5FA0, 16 bytes long.
 Data: <&#232;&#237; &#151;&#146;           > E8 ED 88 97 92 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000292978A54B0, 16 bytes long.
 Data: <&#192;&#237; &#151;&#146;           > C0 ED 88 97 92 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000292978A5BE0, 16 bytes long.
 Data: < &#237; &#151;&#146;           > 98 ED 88 97 92 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000292978A5780, 16 bytes long.
 Data: <p&#237; &#151;&#146;           > 70 ED 88 97 92 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000292978A5460, 16 bytes long.
 Data: <H&#237; &#151;&#146;           > 48 ED 88 97 92 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002929789FF40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000292978A5410, 16 bytes long.
 Data: < &#237; &#151;&#146;           > 20 ED 88 97 92 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002929788ED20, 320 bytes long.
 Data: < T&#138;&#151;&#146;   @&#255;&#137;&#151;&#146;   > 10 54 8A 97 92 02 00 00 40 FF 89 97 92 02 00 00 
{273} normal block at 0x00000292978A55A0, 16 bytes long.
 Data: <@c&#138;&#151;&#146;           > 40 63 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000292978A5B40, 16 bytes long.
 Data: < c&#138;&#151;&#146;           > 18 63 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002929789FD00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000292978A5E60, 16 bytes long.
 Data: <&#240;b&#138;&#151;&#146;           > F0 62 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002929789F640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000292978A5DC0, 16 bytes long.
 Data: <8b&#138;&#151;&#146;           > 38 62 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000292978A58C0, 16 bytes long.
 Data: < b&#138;&#151;&#146;           > 10 62 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000292978A5E10, 16 bytes long.
 Data: <&#232;a&#138;&#151;&#146;           > E8 61 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000292978A5D70, 16 bytes long.
 Data: <&#192;a&#138;&#151;&#146;           > C0 61 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000292978A5CD0, 16 bytes long.
 Data: < a&#138;&#151;&#146;           > 98 61 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000292978A5D20, 16 bytes long.
 Data: <pa&#138;&#151;&#146;           > 70 61 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000292978A5FF0, 16 bytes long.
 Data: <&#208;G&#138;&#151;&#146;           > D0 47 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000292978A47D0, 40 bytes long.
 Data: <&#240;_&#138;&#151;&#146;   @A_ &#146;   > F0 5F 8A 97 92 02 00 00 40 41 5F 99 92 02 00 00 
{259} normal block at 0x00000292978A5280, 16 bytes long.
 Data: <Pa&#138;&#151;&#146;           > 50 61 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000292978A5F00, 16 bytes long.
 Data: <(a&#138;&#151;&#146;           > 28 61 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002929789FCA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000292978A5190, 16 bytes long.
 Data: < a&#138;&#151;&#146;           > 00 61 8A 97 92 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000292978A6100, 992 bytes long.
 Data: < Q&#138;&#151;&#146;   &#160;&#252;&#137;&#151;&#146;   > 90 51 8A 97 92 02 00 00 A0 FC 89 97 92 02 00 00 
{91} normal block at 0x000002929789FA00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002929789F1E0, 16 bytes long.
 Data: < &#228;&#137;&#151;&#146;           > 20 E4 89 97 92 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002929789E420, 40 bytes long.
 Data: <&#224;&#241;&#137;&#151;&#146;    &#250;&#137;&#151;&#146;   > E0 F1 89 97 92 02 00 00 00 FA 89 97 92 02 00 00 
{68} normal block at 0x000002929789ED30, 16 bytes long.
 Data: < &#234; u&#247;           > 80 EA 98 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002929789E740, 16 bytes long.
 Data: <@&#233; u&#247;           > 40 E9 98 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002929789E920, 16 bytes long.
 Data: <&#248;W&#149;u&#247;           > F8 57 95 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002929789E7E0, 16 bytes long.
 Data: <&#216;W&#149;u&#247;           > D8 57 95 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002929789EF60, 16 bytes long.
 Data: <P &#149;u&#247;           > 50 04 95 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002929789EF10, 16 bytes long.
 Data: <0 &#149;u&#247;           > 30 04 95 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002929789EB00, 16 bytes long.
 Data: <&#224; &#149;u&#247;           > E0 02 95 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002929789F370, 16 bytes long.
 Data: <  &#149;u&#247;           > 10 04 95 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002929789E790, 16 bytes long.
 Data: <p &#149;u&#247;           > 70 04 95 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002929789EA60, 16 bytes long.
 Data: < &#192;&#147;u&#247;           > 18 C0 93 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra