Task 38679306

Name test_974-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND8588_0
Workunit 31621085
Created 26 Oct 2026, 20:08:58 UTC
Sent 26 Oct 2026, 20:09:02 UTC
Report deadline 31 Oct 2026, 20:09:02 UTC
Received 26 Oct 2026, 22:25:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 140554
Run time 35 min 43 sec
CPU time 35 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,585.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.11 MB
Peak swap size 13.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:51:58 (9296): wrapper (7.9.26016): starting
14:51:58 (9296): 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
14:52:00 (9296): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:52:00 (9296): 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
15:24:33 (9296): C:/Windows/system32/cmd.exe exited; CPU time 2143.531250
15:24:33 (9296): 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: 33126893 bytes.
Dumping objects ->
{3835233} normal block at 0x0000013159010B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000013159010F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000131590111E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x0000013159010D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x0000013159011480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x0000013159105460, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001315911E430, 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) : {3835144} normal block at 0x0000013157429D60, 8 bytes long.
 Data: <  9W1   > 00 00 39 57 31 01 00 00 
{3834540} normal block at 0x000001315911EE80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000013157429630, 8 bytes long.
 Data: <@G Y1   > 40 47 16 59 31 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001315742F5B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001315741A9F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000013157434BC0, 16 bytes long.
 Data: <&#200;cCW1           > C8 63 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013157434B70, 16 bytes long.
 Data: <&#160;cCW1           > A0 63 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013157430000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000013157434B20, 16 bytes long.
 Data: <xcCW1           > 78 63 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000131574340D0, 16 bytes long.
 Data: <PcCW1           > 50 63 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013157434A80, 16 bytes long.
 Data: <(cCW1           > 28 63 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013157434170, 16 bytes long.
 Data: < cCW1           > 00 63 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001315742E220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000013157434260, 16 bytes long.
 Data: < &#216;AW1           > 98 D8 41 57 31 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013157430360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000013157434A30, 16 bytes long.
 Data: <p&#216;AW1           > 70 D8 41 57 31 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013157434120, 16 bytes long.
 Data: <H&#216;AW1           > 48 D8 41 57 31 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013157434940, 16 bytes long.
 Data: < &#216;AW1           > 20 D8 41 57 31 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000131574348F0, 16 bytes long.
 Data: <&#248;&#215;AW1           > F8 D7 41 57 31 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000131574348A0, 16 bytes long.
 Data: <&#208;&#215;AW1           > D0 D7 41 57 31 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013157434530, 16 bytes long.
 Data: <&#168;&#215;AW1           > A8 D7 41 57 31 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001315742FEE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000131574344E0, 16 bytes long.
 Data: < &#215;AW1           > 80 D7 41 57 31 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001315741D780, 320 bytes long.
 Data: <&#224;DCW1   &#224;&#254;BW1   > E0 44 43 57 31 01 00 00 E0 FE 42 57 31 01 00 00 
{275} normal block at 0x00000131574345D0, 16 bytes long.
 Data: <&#224;bCW1           > E0 62 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013157434350, 16 bytes long.
 Data: <&#184;bCW1           > B8 62 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013157430A80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000013157434850, 16 bytes long.
 Data: < bCW1           > 90 62 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013157430A20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000131574343F0, 16 bytes long.
 Data: <&#216;aCW1           > D8 61 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000131574349E0, 16 bytes long.
 Data: <&#176;aCW1           > B0 61 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013157435020, 16 bytes long.
 Data: < aCW1           > 88 61 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013157434AD0, 16 bytes long.
 Data: <`aCW1           > 60 61 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013157434440, 16 bytes long.
 Data: <8aCW1           > 38 61 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000131574347B0, 16 bytes long.
 Data: < aCW1           > 10 61 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013157434CB0, 16 bytes long.
 Data: <&#160;&#222;BW1           > A0 DE 42 57 31 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001315742DEA0, 40 bytes long.
 Data: <&#176;LCW1   `T Y1   > B0 4C 43 57 31 01 00 00 60 54 10 59 31 01 00 00 
{261} normal block at 0x0000013157434E40, 16 bytes long.
 Data: <&#240;`CW1           > F0 60 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013157434760, 16 bytes long.
 Data: <&#200;`CW1           > C8 60 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000131574304E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000013157434DF0, 16 bytes long.
 Data: <&#160;`CW1           > A0 60 43 57 31 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000131574360A0, 992 bytes long.
 Data: <&#240;MCW1   &#224; CW1   > F0 4D 43 57 31 01 00 00 E0 04 43 57 31 01 00 00 
{93} normal block at 0x00000131574302A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000131574293B0, 16 bytes long.
 Data: < &#223;BW1           > 80 DF 42 57 31 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001315742DF80, 40 bytes long.
 Data: <&#176;&#147;BW1   &#160; CW1   > B0 93 42 57 31 01 00 00 A0 02 43 57 31 01 00 00 
{70} normal block at 0x0000013157429360, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 08 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000131574299A0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 08 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013157429F40, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 05 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013157429B30, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 05 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013157429C20, 16 bytes long.
 Data: <P   &#246;           > 50 04 05 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000131574291D0, 16 bytes long.
 Data: <0   &#246;           > 30 04 05 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013157429860, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 05 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013157429130, 16 bytes long.
 Data: <    &#246;           > 10 04 05 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000131574295E0, 16 bytes long.
 Data: <p   &#246;           > 70 04 05 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013157429540, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 03 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra