Task 38679100

Name test_577-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND3639_0
Workunit 31620893
Created 26 Oct 2026, 19:28:04 UTC
Sent 26 Oct 2026, 19:28:07 UTC
Report deadline 31 Oct 2026, 19:28:07 UTC
Received 26 Oct 2026, 20:17:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629206
Run time 38 min 37 sec
CPU time 38 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,848.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.44 MB
Peak swap size 5.36 GB
Peak disk usage 1.49 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:31:40 (27676): wrapper (7.9.26016): starting
19:31:40 (27676): 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
19:36:34 (27676): Library/usr/bin/tar.exe exited; CPU time 0.187500
19:36:34 (27676): 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\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 'C:\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
20:17:09 (27676): C:/Windows/system32/cmd.exe exited; CPU time 2317.234375
20:17:09 (27676): 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: 56035383 bytes.
Dumping objects ->
{3835612} normal block at 0x00000261D99194D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835601} normal block at 0x00000261D9919E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835590} normal block at 0x00000261D9919E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835579} normal block at 0x00000261D98F4C20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835568} normal block at 0x00000261D98F4B40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835537} normal block at 0x00000261DB57A6C0, 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) : {3835524} normal block at 0x00000261D98EEAD0, 8 bytes long.
 Data: <  &#212;&#217;a   > 00 00 D4 D9 61 02 00 00 
{3833967} normal block at 0x00000261D98EF250, 8 bytes long.
 Data: < J]&#219;a   > 20 4A 5D DB 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000261D98F0A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000261D98E6720, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000261D98F5A00, 16 bytes long.
 Data: <&#216;h &#217;a           > D8 68 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000261D98F5870, 16 bytes long.
 Data: <&#176;h &#217;a           > B0 68 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000261D98EFB40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000261D98F5A50, 16 bytes long.
 Data: < h &#217;a           > 88 68 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000261D98F5F50, 16 bytes long.
 Data: <`h &#217;a           > 60 68 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000261D98F60E0, 16 bytes long.
 Data: <8h &#217;a           > 38 68 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000261D98F5820, 16 bytes long.
 Data: < h &#217;a           > 10 68 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000261D98F4910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000261D98F55F0, 16 bytes long.
 Data: < &#181; &#217;a           > 98 B5 8D D9 61 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000261D98F0260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000261D98F6270, 16 bytes long.
 Data: <p&#181; &#217;a           > 70 B5 8D D9 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000261D98F59B0, 16 bytes long.
 Data: <H&#181; &#217;a           > 48 B5 8D D9 61 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000261D98F5FA0, 16 bytes long.
 Data: < &#181; &#217;a           > 20 B5 8D D9 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000261D98F5960, 16 bytes long.
 Data: <&#248;&#180; &#217;a           > F8 B4 8D D9 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000261D98F58C0, 16 bytes long.
 Data: <&#208;&#180; &#217;a           > D0 B4 8D D9 61 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000261D98F5D70, 16 bytes long.
 Data: <&#168;&#180; &#217;a           > A8 B4 8D D9 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000261D98EFDE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000261D98F6180, 16 bytes long.
 Data: < &#180; &#217;a           > 80 B4 8D D9 61 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000261D98DB480, 320 bytes long.
 Data: < a &#217;a   &#224;&#253;&#142;&#217;a   > 80 61 8F D9 61 02 00 00 E0 FD 8E D9 61 02 00 00 
{279} normal block at 0x00000261D98F5780, 16 bytes long.
 Data: <&#240;g &#217;a           > F0 67 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000261D98F5730, 16 bytes long.
 Data: <&#200;g &#217;a           > C8 67 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000261D98EFA20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000261D98F6090, 16 bytes long.
 Data: <&#160;g &#217;a           > A0 67 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000261D98F03E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000261D98F56E0, 16 bytes long.
 Data: <&#232;f &#217;a           > E8 66 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000261D98F6220, 16 bytes long.
 Data: <&#192;f &#217;a           > C0 66 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000261D98F6310, 16 bytes long.
 Data: < f &#217;a           > 98 66 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000261D98F5D20, 16 bytes long.
 Data: <pf &#217;a           > 70 66 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000261D98F5DC0, 16 bytes long.
 Data: <Hf &#217;a           > 48 66 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000261D98F5690, 16 bytes long.
 Data: < f &#217;a           > 20 66 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000261D98F5C80, 16 bytes long.
 Data: <&#160;H &#217;a           > A0 48 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000261D98F48A0, 40 bytes long.
 Data: < \ &#217;a   &#192;&#166;W&#219;a   > 80 5C 8F D9 61 02 00 00 C0 A6 57 DB 61 02 00 00 
{265} normal block at 0x00000261D98F5F00, 16 bytes long.
 Data: < f &#217;a           > 00 66 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000261D98F5AF0, 16 bytes long.
 Data: <&#216;e &#217;a           > D8 65 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000261D98EFF00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000261D98F5640, 16 bytes long.
 Data: <&#176;e &#217;a           > B0 65 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000261D98F65B0, 992 bytes long.
 Data: <@V &#217;a    &#255;&#142;&#217;a   > 40 56 8F D9 61 02 00 00 00 FF 8E D9 61 02 00 00 
{97} normal block at 0x00000261D98F0320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000261D98EF750, 16 bytes long.
 Data: <&#224;M &#217;a           > E0 4D 8F D9 61 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000261D98F4DE0, 40 bytes long.
 Data: <P&#247;&#142;&#217;a      &#217;a   > 50 F7 8E D9 61 02 00 00 20 03 8F D9 61 02 00 00 
{74} normal block at 0x00000261D98EEB70, 16 bytes long.
 Data: < &#234;]&#211;&#247;           > 80 EA 5D D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000261D98EF520, 16 bytes long.
 Data: <@&#233;]&#211;&#247;           > 40 E9 5D D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000261D98EE940, 16 bytes long.
 Data: <&#248;WZ&#211;&#247;           > F8 57 5A D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000261D98EED00, 16 bytes long.
 Data: <&#216;WZ&#211;&#247;           > D8 57 5A D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000261D98EF840, 16 bytes long.
 Data: <P Z&#211;&#247;           > 50 04 5A D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000261D98EEE90, 16 bytes long.
 Data: <0 Z&#211;&#247;           > 30 04 5A D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000261D98EEDF0, 16 bytes long.
 Data: <&#224; Z&#211;&#247;           > E0 02 5A D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000261D98EF2F0, 16 bytes long.
 Data: <  Z&#211;&#247;           > 10 04 5A D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000261D98EEA80, 16 bytes long.
 Data: <p Z&#211;&#247;           > 70 04 5A D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000261D98EF200, 16 bytes long.
 Data: < &#192;X&#211;&#247;           > 18 C0 58 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra