Task 38661148

Name test_1063-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5324_0
Workunit 31604585
Created 24 Oct 2026, 15:18:27 UTC
Sent 24 Oct 2026, 15:26:49 UTC
Report deadline 29 Oct 2026, 15:26:49 UTC
Received 24 Oct 2026, 16:11:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 21 min 31 sec
CPU time 19 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 33,165.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.08 MB
Peak swap size 8.46 GB
Peak disk usage 3.41 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:50:44 (23476): wrapper (7.9.26016): starting
17:50:44 (23476): 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
17:50:45 (23476): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:50:45 (23476): 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 'D:\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 'D:\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
18:10:29 (23476): C:/Windows/system32/cmd.exe exited; CPU time 1177.843750
18:10:29 (23476): 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: 18601845 bytes.
Dumping objects ->
{3835278} normal block at 0x00000235A6DE6150, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x00000235A5045F20, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x00000235A5045E40, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x00000235A5045CF0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000235A5045C10, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x00000235A6D86390, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000235A6D9FB40, 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) : {3835189} normal block at 0x00000235A503E300, 8 bytes long.
 Data: <  &#252;&#164;5   > 00 00 FC A4 35 02 00 00 
{3834567} normal block at 0x00000235A6D9FEB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833962} normal block at 0x00000235A503E620, 8 bytes long.
 Data: <PG&#222;&#166;5   > 50 47 DE A6 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000235A5041B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000235A5036B70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000235A50460A0, 16 bytes long.
 Data: < s &#165;5           > 88 73 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000235A5046370, 16 bytes long.
 Data: <`s &#165;5           > 60 73 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000235A503FD20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000235A5046E60, 16 bytes long.
 Data: <8s &#165;5           > 38 73 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000235A5046820, 16 bytes long.
 Data: < s &#165;5           > 10 73 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000235A5046DC0, 16 bytes long.
 Data: <&#232;r &#165;5           > E8 72 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000235A5046280, 16 bytes long.
 Data: <&#192;r &#165;5           > C0 72 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000235A50459E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000235A5046140, 16 bytes long.
 Data: < &#177; &#165;5           > 18 B1 02 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000235A5040500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000235A5046D20, 16 bytes long.
 Data: <&#240;&#176; &#165;5           > F0 B0 02 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000235A5046FA0, 16 bytes long.
 Data: <&#200;&#176; &#165;5           > C8 B0 02 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000235A5046FF0, 16 bytes long.
 Data: <&#160;&#176; &#165;5           > A0 B0 02 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000235A50461E0, 16 bytes long.
 Data: <x&#176; &#165;5           > 78 B0 02 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000235A5046230, 16 bytes long.
 Data: <P&#176; &#165;5           > 50 B0 02 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000235A5046D70, 16 bytes long.
 Data: <(&#176; &#165;5           > 28 B0 02 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000235A503FEA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000235A5046910, 16 bytes long.
 Data: < &#176; &#165;5           > 00 B0 02 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000235A502B000, 320 bytes long.
 Data: < i &#165;5   &#160;&#254; &#165;5   > 10 69 04 A5 35 02 00 00 A0 FE 03 A5 35 02 00 00 
{274} normal block at 0x00000235A5046CD0, 16 bytes long.
 Data: <&#160;r &#165;5           > A0 72 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000235A50467D0, 16 bytes long.
 Data: <xr &#165;5           > 78 72 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000235A5040680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000235A50463C0, 16 bytes long.
 Data: <Pr &#165;5           > 50 72 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000235A50404A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000235A5046E10, 16 bytes long.
 Data: < q &#165;5           > 98 71 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000235A5046190, 16 bytes long.
 Data: <pq &#165;5           > 70 71 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000235A5046F50, 16 bytes long.
 Data: <Hq &#165;5           > 48 71 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000235A5046780, 16 bytes long.
 Data: < q &#165;5           > 20 71 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000235A5046730, 16 bytes long.
 Data: <&#248;p &#165;5           > F8 70 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000235A5046F00, 16 bytes long.
 Data: <&#208;p &#165;5           > D0 70 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000235A5046320, 16 bytes long.
 Data: <pY &#165;5           > 70 59 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000235A5045970, 40 bytes long.
 Data: < c &#165;5    c&#216;&#166;5   > 20 63 04 A5 35 02 00 00 90 63 D8 A6 35 02 00 00 
{260} normal block at 0x00000235A50460F0, 16 bytes long.
 Data: <&#176;p &#165;5           > B0 70 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000235A5046EB0, 16 bytes long.
 Data: < p &#165;5           > 88 70 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000235A503FAE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000235A5046500, 16 bytes long.
 Data: <`p &#165;5           > 60 70 04 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000235A5047060, 992 bytes long.
 Data: < e &#165;5   &#224;&#250; &#165;5   > 00 65 04 A5 35 02 00 00 E0 FA 03 A5 35 02 00 00 
{92} normal block at 0x00000235A503FF00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000235A503DE50, 16 bytes long.
 Data: <&#176;&#234; &#165;5           > B0 EA 02 A5 35 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000235A502EAB0, 40 bytes long.
 Data: <P&#222; &#165;5    &#255; &#165;5   > 50 DE 03 A5 35 02 00 00 00 FF 03 A5 35 02 00 00 
{69} normal block at 0x00000235A503E990, 16 bytes long.
 Data: < &#234;J&#170;&#246;           > 80 EA 4A AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000235A503E170, 16 bytes long.
 Data: <@&#233;J&#170;&#246;           > 40 E9 4A AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000235A503E120, 16 bytes long.
 Data: <&#248;WG&#170;&#246;           > F8 57 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000235A503E940, 16 bytes long.
 Data: <&#216;WG&#170;&#246;           > D8 57 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000235A503E8F0, 16 bytes long.
 Data: <P G&#170;&#246;           > 50 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000235A503DD10, 16 bytes long.
 Data: <0 G&#170;&#246;           > 30 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000235A503DCC0, 16 bytes long.
 Data: <&#224; G&#170;&#246;           > E0 02 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000235A503DAE0, 16 bytes long.
 Data: <  G&#170;&#246;           > 10 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000235A503E8A0, 16 bytes long.
 Data: <p G&#170;&#246;           > 70 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000235A503DC70, 16 bytes long.
 Data: < &#192;E&#170;&#246;           > 18 C0 45 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra