Task 38681000

Name test_882-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND9604_0
Workunit 31622690
Created 27 Oct 2026, 2:13:41 UTC
Sent 27 Oct 2026, 2:13:47 UTC
Report deadline 1 Nov 2026, 2:13:47 UTC
Received 27 Oct 2026, 5:10:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 588349
Run time 30 min 9 sec
CPU time 27 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,424.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.67 MB
Peak swap size 6.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:39:35 (164732): wrapper (7.9.26016): starting
00:39:35 (164732): 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
00:39:36 (164732): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:39:36 (164732): 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\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 'D:\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
01:09:48 (164732): C:/Windows/system32/cmd.exe exited; CPU time 1658.671875
01:09:48 (164732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 46177165 bytes.
Dumping objects ->
{3835302} normal block at 0x00000110F47FF160, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x00000110F2B66970, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x00000110F2B66AC0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x00000110F2B66A50, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000110F2B66660, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x00000110F484B000, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x00000110F4860400, 238 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) : {3835213} normal block at 0x00000110F2B5F4A0, 8 bytes long.
 Data: <  &#250;&#242;    > 00 00 FA F2 10 01 00 00 
{3834593} normal block at 0x00000110F485DB80, 238 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 0x00000110F2B5F1D0, 8 bytes long.
 Data: <&#192;&#198;&#133;&#244;    > C0 C6 85 F4 10 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000110F2B62FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000110F2B58040, 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 0x00000110F2B67C70, 16 bytes long.
 Data: <X&#133;&#182;&#242;            > 58 85 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000110F2B67590, 16 bytes long.
 Data: <0&#133;&#182;&#242;            > 30 85 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000110F2B62B10, 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 0x00000110F2B67720, 16 bytes long.
 Data: < &#133;&#182;&#242;            > 08 85 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000110F2B67540, 16 bytes long.
 Data: <&#224;&#132;&#182;&#242;            > E0 84 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000110F2B67D60, 16 bytes long.
 Data: <&#184;&#132;&#182;&#242;            > B8 84 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000110F2B68170, 16 bytes long.
 Data: < &#132;&#182;&#242;            > 90 84 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000110F2B66C80, 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 0x00000110F2B677C0, 16 bytes long.
 Data: <&#184; &#181;&#242;            > B8 0E B5 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000110F2B62990, 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 0x00000110F2B67630, 16 bytes long.
 Data: <  &#181;&#242;            > 90 0E B5 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000110F2B67EF0, 16 bytes long.
 Data: <h &#181;&#242;            > 68 0E B5 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000110F2B67C20, 16 bytes long.
 Data: <@ &#181;&#242;            > 40 0E B5 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000110F2B68120, 16 bytes long.
 Data: <  &#181;&#242;            > 18 0E B5 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000110F2B67BD0, 16 bytes long.
 Data: <&#240; &#181;&#242;            > F0 0D B5 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000110F2B67310, 16 bytes long.
 Data: <&#200; &#181;&#242;            > C8 0D B5 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000110F2B62A50, 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 0x00000110F2B67EA0, 16 bytes long.
 Data: <&#160; &#181;&#242;            > A0 0D B5 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000110F2B50DA0, 320 bytes long.
 Data: <&#160;~&#182;&#242;    P*&#182;&#242;    > A0 7E B6 F2 10 01 00 00 50 2A B6 F2 10 01 00 00 
{281} normal block at 0x00000110F2B68030, 16 bytes long.
 Data: <p&#132;&#182;&#242;            > 70 84 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000110F2B676D0, 16 bytes long.
 Data: <H&#132;&#182;&#242;            > 48 84 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000110F2B62510, 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 0x00000110F2B674F0, 16 bytes long.
 Data: < &#132;&#182;&#242;            > 20 84 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000110F2B61D90, 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 0x00000110F2B674A0, 16 bytes long.
 Data: <h&#131;&#182;&#242;            > 68 83 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000110F2B67A90, 16 bytes long.
 Data: <@&#131;&#182;&#242;            > 40 83 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000110F2B67680, 16 bytes long.
 Data: < &#131;&#182;&#242;            > 18 83 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000110F2B67D10, 16 bytes long.
 Data: <&#240;&#130;&#182;&#242;            > F0 82 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000110F2B67AE0, 16 bytes long.
 Data: <&#200;&#130;&#182;&#242;            > C8 82 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000110F2B67F90, 16 bytes long.
 Data: <&#160;&#130;&#182;&#242;            > A0 82 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000110F2B67450, 16 bytes long.
 Data: <&#160;k&#182;&#242;            > A0 6B B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000110F2B66BA0, 40 bytes long.
 Data: <Pt&#182;&#242;     &#176;&#132;&#244;    > 50 74 B6 F2 10 01 00 00 00 B0 84 F4 10 01 00 00 
{267} normal block at 0x00000110F2B673B0, 16 bytes long.
 Data: < &#130;&#182;&#242;            > 80 82 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000110F2B67A40, 16 bytes long.
 Data: <X&#130;&#182;&#242;            > 58 82 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000110F2B628D0, 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 0x00000110F2B67B80, 16 bytes long.
 Data: <0&#130;&#182;&#242;            > 30 82 B6 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000110F2B68230, 992 bytes long.
 Data: < {&#182;&#242;    &#208;(&#182;&#242;    > 80 7B B6 F2 10 01 00 00 D0 28 B6 F2 10 01 00 00 
{99} normal block at 0x00000110F2B62450, 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 0x00000110F2B5EAA0, 16 bytes long.
 Data: < &#245;&#180;&#242;            > 20 F5 B4 F2 10 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000110F2B4F520, 40 bytes long.
 Data: <&#160;&#234;&#181;&#242;    P$&#182;&#242;    > A0 EA B5 F2 10 01 00 00 50 24 B6 F2 10 01 00 00 
{76} normal block at 0x00000110F2B5EB90, 16 bytes long.
 Data: < &#234;P&#142;&#246;           > 80 EA 50 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000110F2B5EE10, 16 bytes long.
 Data: <@&#233;P&#142;&#246;           > 40 E9 50 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000110F2B5EEB0, 16 bytes long.
 Data: <&#248;WM&#142;&#246;           > F8 57 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000110F2B5F590, 16 bytes long.
 Data: <&#216;WM&#142;&#246;           > D8 57 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000110F2B5ED70, 16 bytes long.
 Data: <P M&#142;&#246;           > 50 04 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000110F2B5E820, 16 bytes long.
 Data: <0 M&#142;&#246;           > 30 04 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000110F2B5ECD0, 16 bytes long.
 Data: <&#224; M&#142;&#246;           > E0 02 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000110F2B5EFF0, 16 bytes long.
 Data: <  M&#142;&#246;           > 10 04 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000110F2B5EC80, 16 bytes long.
 Data: <p M&#142;&#246;           > 70 04 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000110F2B5F2C0, 16 bytes long.
 Data: < &#192;K&#142;&#246;           > 18 C0 4B 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra