Task 38669874

Name test_816-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND6974_0
Workunit 31612172
Created 25 Oct 2026, 15:49:20 UTC
Sent 25 Oct 2026, 15:49:21 UTC
Report deadline 30 Oct 2026, 15:49:21 UTC
Received 25 Oct 2026, 17:11:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648022
Run time 24 min 26 sec
CPU time 22 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 18,986.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 801.41 MB
Peak swap size 10.01 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:47:40 (12464): wrapper (7.9.26016): starting
18:47:40 (12464): 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
18:47:41 (12464): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:47:41 (12464): 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
19:11:26 (12464): C:/Windows/system32/cmd.exe exited; CPU time 1357.109375
19:11:26 (12464): 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: 41113133 bytes.
Dumping objects ->
{3835491} normal block at 0x0000017C0EDB5630, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000017C0EDB5470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000017C0EDB52B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x0000017C0D065320, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x0000017C0D065240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x0000017C0ED540F0, 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) : {3835403} normal block at 0x0000017C0D05E280, 8 bytes long.
 Data: <  C |   > 00 00 43 0D 7C 01 00 00 
{3833963} normal block at 0x0000017C0D05DEC0, 8 bytes long.
 Data: < I&#222; |   > 90 49 DE 0E 7C 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017C0D061540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017C0D0561C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000017C0D0663D0, 16 bytes long.
 Data: <&#168;m  |           > A8 6D 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017C0D065F20, 16 bytes long.
 Data: < m  |           > 80 6D 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017C0D05FE70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000017C0D065E80, 16 bytes long.
 Data: <Xm  |           > 58 6D 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017C0D066380, 16 bytes long.
 Data: <0m  |           > 30 6D 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017C0D065E30, 16 bytes long.
 Data: < m  |           > 08 6D 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017C0D066920, 16 bytes long.
 Data: <&#224;l  |           > E0 6C 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017C0D0650F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000017C0D065BB0, 16 bytes long.
 Data: < &#147;  |           > 18 93 05 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017C0D05FDB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000017C0D065D90, 16 bytes long.
 Data: <&#240;&#146;  |           > F0 92 05 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017C0D065DE0, 16 bytes long.
 Data: <&#200;&#146;  |           > C8 92 05 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017C0D066010, 16 bytes long.
 Data: <&#160;&#146;  |           > A0 92 05 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017C0D066150, 16 bytes long.
 Data: <x&#146;  |           > 78 92 05 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017C0D066060, 16 bytes long.
 Data: <P&#146;  |           > 50 92 05 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017C0D0664C0, 16 bytes long.
 Data: <(&#146;  |           > 28 92 05 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017C0D05FF30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000017C0D0666F0, 16 bytes long.
 Data: < &#146;  |           > 00 92 05 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017C0D059200, 320 bytes long.
 Data: <&#240;f  |   0&#255;  |   > F0 66 06 0D 7C 01 00 00 30 FF 05 0D 7C 01 00 00 
{277} normal block at 0x0000017C0D0666A0, 16 bytes long.
 Data: <&#192;l  |           > C0 6C 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017C0D066740, 16 bytes long.
 Data: < l  |           > 98 6C 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017C0D05F330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000017C0D065D40, 16 bytes long.
 Data: <pl  |           > 70 6C 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017C0D05F870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000017C0D066330, 16 bytes long.
 Data: <&#184;k  |           > B8 6B 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017C0D065B60, 16 bytes long.
 Data: < k  |           > 90 6B 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017C0D0660B0, 16 bytes long.
 Data: <hk  |           > 68 6B 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017C0D066470, 16 bytes long.
 Data: <@k  |           > 40 6B 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017C0D066600, 16 bytes long.
 Data: < k  |           > 18 6B 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017C0D0665B0, 16 bytes long.
 Data: <&#240;j  |           > F0 6A 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017C0D065B10, 16 bytes long.
 Data: < M  |           > 00 4D 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017C0D064D00, 40 bytes long.
 Data: < [  |   &#240;@&#213; |   > 10 5B 06 0D 7C 01 00 00 F0 40 D5 0E 7C 01 00 00 
{263} normal block at 0x0000017C0D065ED0, 16 bytes long.
 Data: <&#208;j  |           > D0 6A 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017C0D066290, 16 bytes long.
 Data: <&#168;j  |           > A8 6A 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017C0D05FED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000017C0D065CF0, 16 bytes long.
 Data: < j  |           > 80 6A 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017C0D066A80, 992 bytes long.
 Data: <&#240;\  |   &#208;&#254;  |   > F0 5C 06 0D 7C 01 00 00 D0 FE 05 0D 7C 01 00 00 
{95} normal block at 0x0000017C0D05F2D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000017C0D05DB00, 16 bytes long.
 Data: < S  |           > 90 53 06 0D 7C 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000017C0D065390, 40 bytes long.
 Data: < &#219;  |   &#208;&#242;  |   > 00 DB 05 0D 7C 01 00 00 D0 F2 05 0D 7C 01 00 00 
{72} normal block at 0x0000017C0D05DB50, 16 bytes long.
 Data: < &#234;&#249;P&#246;           > 80 EA F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017C0D05E050, 16 bytes long.
 Data: <@&#233;&#249;P&#246;           > 40 E9 F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017C0D05DFB0, 16 bytes long.
 Data: <&#248;W&#246;P&#246;           > F8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017C0D05E190, 16 bytes long.
 Data: <&#216;W&#246;P&#246;           > D8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017C0D05E320, 16 bytes long.
 Data: <P &#246;P&#246;           > 50 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017C0D05E140, 16 bytes long.
 Data: <0 &#246;P&#246;           > 30 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017C0D05D8D0, 16 bytes long.
 Data: <&#224; &#246;P&#246;           > E0 02 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017C0D05D5B0, 16 bytes long.
 Data: <  &#246;P&#246;           > 10 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017C0D05D6A0, 16 bytes long.
 Data: <p &#246;P&#246;           > 70 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017C0D05E0F0, 16 bytes long.
 Data: < &#192;&#244;P&#246;           > 18 C0 F4 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra