Task 38686391

Name test_867-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND9846_0
Workunit 31627824
Created 28 Oct 2026, 2:15:05 UTC
Sent 28 Oct 2026, 2:15:07 UTC
Report deadline 2 Nov 2026, 2:15:07 UTC
Received 28 Oct 2026, 3:17:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647966
Run time 55 min 10 sec
CPU time 53 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.83 MB
Peak swap size 13.42 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:17:53 (10880): wrapper (7.9.26016): starting
09:17:53 (10880): 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
09:17:55 (10880): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:17:55 (10880): 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\8\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\8\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
10:11:49 (10880): C:/Windows/system32/cmd.exe exited; CPU time 3192.359375
10:11:49 (10880): 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: 48274559 bytes.
Dumping objects ->
{3835234} normal block at 0x000001D9FF775B70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001D9FF775A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001D9FF775F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x000001D9FF775EF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001D9FF775CC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x000001D981501690, 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) : {3835146} normal block at 0x000001D9FF76AB60, 8 bytes long.
 Data: <  &#184;&#255;&#217;   > 00 00 B8 FF D9 01 00 00 
{3833977} normal block at 0x000001D9FF76B600, 8 bytes long.
 Data: <&#160;&#217;&#132;&#255;&#217;   > A0 D9 84 FF D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001D9FF772070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001D9FF766BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000001D9FF776B30, 16 bytes long.
 Data: <&#200;sw&#255;&#217;           > C8 73 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D9FF776540, 16 bytes long.
 Data: <&#160;sw&#255;&#217;           > A0 73 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D9FF76ECD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000001D9FF776EA0, 16 bytes long.
 Data: <xsw&#255;&#217;           > 78 73 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D9FF776400, 16 bytes long.
 Data: <Psw&#255;&#217;           > 50 73 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D9FF7768B0, 16 bytes long.
 Data: <(sw&#255;&#217;           > 28 73 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D9FF776220, 16 bytes long.
 Data: < sw&#255;&#217;           > 00 73 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D9FF775DA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000001D9FF776D10, 16 bytes long.
 Data: <&#184;&#253;u&#255;&#217;           > B8 FD 75 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D9FF76F210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000001D9FF776D60, 16 bytes long.
 Data: < &#253;u&#255;&#217;           > 90 FD 75 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D9FF7767C0, 16 bytes long.
 Data: <h&#253;u&#255;&#217;           > 68 FD 75 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9FF7763B0, 16 bytes long.
 Data: <@&#253;u&#255;&#217;           > 40 FD 75 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D9FF776950, 16 bytes long.
 Data: < &#253;u&#255;&#217;           > 18 FD 75 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9FF776270, 16 bytes long.
 Data: <&#240;&#252;u&#255;&#217;           > F0 FC 75 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9FF776F90, 16 bytes long.
 Data: <&#200;&#252;u&#255;&#217;           > C8 FC 75 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9FF76F1B0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{286} normal block at 0x000001D9FF776770, 16 bytes long.
 Data: <&#160;&#252;u&#255;&#217;           > A0 FC 75 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9FF75FCA0, 320 bytes long.
 Data: <pgw&#255;&#217;   &#176;&#241;v&#255;&#217;   > 70 67 77 FF D9 01 00 00 B0 F1 76 FF D9 01 00 00 
{284} normal block at 0x000001D9FF776310, 16 bytes long.
 Data: <&#224;rw&#255;&#217;           > E0 72 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9FF776F40, 16 bytes long.
 Data: <&#184;rw&#255;&#217;           > B8 72 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D9FF76E8B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000001D9FF776E00, 16 bytes long.
 Data: < rw&#255;&#217;           > 90 72 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9FF76EE50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000001D9FF776BD0, 16 bytes long.
 Data: <&#216;qw&#255;&#217;           > D8 71 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9FF776A90, 16 bytes long.
 Data: <&#176;qw&#255;&#217;           > B0 71 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9FF7761D0, 16 bytes long.
 Data: < qw&#255;&#217;           > 88 71 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9FF776A40, 16 bytes long.
 Data: <`qw&#255;&#217;           > 60 71 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D9FF7764A0, 16 bytes long.
 Data: <8qw&#255;&#217;           > 38 71 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9FF776EF0, 16 bytes long.
 Data: < qw&#255;&#217;           > 10 71 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9FF776860, 16 bytes long.
 Data: < [w&#255;&#217;           > 00 5B 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9FF775B00, 40 bytes long.
 Data: <`hw&#255;&#217;     P &#217;   > 60 68 77 FF D9 01 00 00 90 16 50 81 D9 01 00 00 
{270} normal block at 0x000001D9FF776810, 16 bytes long.
 Data: <&#240;pw&#255;&#217;           > F0 70 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9FF776360, 16 bytes long.
 Data: <&#200;pw&#255;&#217;           > C8 70 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9FF76ED90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000001D9FF776900, 16 bytes long.
 Data: <&#160;pw&#255;&#217;           > A0 70 77 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9FF7770A0, 992 bytes long.
 Data: < iw&#255;&#217;    &#237;v&#255;&#217;   > 00 69 77 FF D9 01 00 00 90 ED 76 FF D9 01 00 00 
{102} normal block at 0x000001D9FF76E910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001D9FF76B5B0, 16 bytes long.
 Data: <&#224;&#239;u&#255;&#217;           > E0 EF 75 FF D9 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001D9FF75EFE0, 40 bytes long.
 Data: <&#176;&#181;v&#255;&#217;    &#233;v&#255;&#217;   > B0 B5 76 FF D9 01 00 00 10 E9 76 FF D9 01 00 00 
{79} normal block at 0x000001D9FF76ACA0, 16 bytes long.
 Data: < &#234;&#211;&#237;&#246;           > 80 EA D3 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001D9FF76B010, 16 bytes long.
 Data: <@&#233;&#211;&#237;&#246;           > 40 E9 D3 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001D9FF76AC00, 16 bytes long.
 Data: <&#248;W&#208;&#237;&#246;           > F8 57 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D9FF76B560, 16 bytes long.
 Data: <&#216;W&#208;&#237;&#246;           > D8 57 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D9FF76AF20, 16 bytes long.
 Data: <P &#208;&#237;&#246;           > 50 04 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D9FF76B2E0, 16 bytes long.
 Data: <0 &#208;&#237;&#246;           > 30 04 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D9FF76ACF0, 16 bytes long.
 Data: <&#224; &#208;&#237;&#246;           > E0 02 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D9FF76ABB0, 16 bytes long.
 Data: <  &#208;&#237;&#246;           > 10 04 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D9FF76B650, 16 bytes long.
 Data: <p &#208;&#237;&#246;           > 70 04 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D9FF76A9D0, 16 bytes long.
 Data: < &#192;&#206;&#237;&#246;           > 18 C0 CE ED F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra