Task 38654073

Name test_647-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND1971_0
Workunit 31597922
Created 24 Oct 2026, 6:40:22 UTC
Sent 24 Oct 2026, 6:41:52 UTC
Report deadline 29 Oct 2026, 6:41:52 UTC
Received 24 Oct 2026, 8:26:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630396
Run time 1 hours 8 min 2 sec
CPU time 1 hours 2 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,956.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.44 MB
Peak swap size 9.17 GB
Peak disk usage 3.84 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:21:32 (20080): wrapper (7.9.26016): starting
09:21:32 (20080): 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
09:21:35 (20080): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:21:35 (20080): 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\22\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\22\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
10:25:48 (20080): C:/Windows/system32/cmd.exe exited; CPU time 3772.906250
10:25:48 (20080): 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: 72146371 bytes.
Dumping objects ->
{3835467} normal block at 0x0000029EA36C5740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000029EA36C5D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x0000029EA36C5CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x0000029EA36C5C80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x0000029EA36C5890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x0000029EA53D6090, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x0000029EA53EE760, 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) : {3835378} normal block at 0x0000029EA36BEA70, 8 bytes long.
 Data: <  i&#163;&#158;   > 00 00 69 A3 9E 02 00 00 
{3834657} normal block at 0x0000029EA53EDF20, 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 0x0000029EA36BEE30, 8 bytes long.
 Data: < 5F&#165;&#158;   > 90 35 46 A5 9E 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000029EA36C0B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029EA36B59F0, 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 0x0000029EA36C4980, 16 bytes long.
 Data: < Ul&#163;&#158;           > 88 55 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029EA36C4F70, 16 bytes long.
 Data: <`Ul&#163;&#158;           > 60 55 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029EA36BF310, 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 0x0000029EA36C4ED0, 16 bytes long.
 Data: <8Ul&#163;&#158;           > 38 55 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029EA36C4E30, 16 bytes long.
 Data: < Ul&#163;&#158;           > 10 55 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029EA36C4700, 16 bytes long.
 Data: <&#232;Tl&#163;&#158;           > E8 54 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029EA36C4390, 16 bytes long.
 Data: <&#192;Tl&#163;&#158;           > C0 54 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029EA36C5970, 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 0x0000029EA36C4930, 16 bytes long.
 Data: <&#168;&#229;j&#163;&#158;           > A8 E5 6A A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029EA36BFB50, 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 0x0000029EA36C4340, 16 bytes long.
 Data: < &#229;j&#163;&#158;           > 80 E5 6A A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029EA36C5100, 16 bytes long.
 Data: <X&#229;j&#163;&#158;           > 58 E5 6A A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029EA36C4CF0, 16 bytes long.
 Data: <0&#229;j&#163;&#158;           > 30 E5 6A A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029EA36C47F0, 16 bytes long.
 Data: < &#229;j&#163;&#158;           > 08 E5 6A A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029EA36C5060, 16 bytes long.
 Data: <&#224;&#228;j&#163;&#158;           > E0 E4 6A A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029EA36C4520, 16 bytes long.
 Data: <&#184;&#228;j&#163;&#158;           > B8 E4 6A A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029EA36BF9D0, 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 0x0000029EA36C4C50, 16 bytes long.
 Data: < &#228;j&#163;&#158;           > 90 E4 6A A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029EA36AE490, 320 bytes long.
 Data: <PLl&#163;&#158;   &#208;&#249;k&#163;&#158;   > 50 4C 6C A3 9E 02 00 00 D0 F9 6B A3 9E 02 00 00 
{275} normal block at 0x0000029EA36C4FC0, 16 bytes long.
 Data: <&#160;Tl&#163;&#158;           > A0 54 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029EA36C48E0, 16 bytes long.
 Data: <xTl&#163;&#158;           > 78 54 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029EA36BF970, 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 0x0000029EA36C4890, 16 bytes long.
 Data: <PTl&#163;&#158;           > 50 54 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029EA36BF2B0, 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 0x0000029EA36C42A0, 16 bytes long.
 Data: < Sl&#163;&#158;           > 98 53 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029EA36C50B0, 16 bytes long.
 Data: <pSl&#163;&#158;           > 70 53 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029EA36C4CA0, 16 bytes long.
 Data: <HSl&#163;&#158;           > 48 53 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029EA36C51F0, 16 bytes long.
 Data: < Sl&#163;&#158;           > 20 53 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029EA36C51A0, 16 bytes long.
 Data: <&#248;Rl&#163;&#158;           > F8 52 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029EA36C4DE0, 16 bytes long.
 Data: <&#208;Rl&#163;&#158;           > D0 52 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029EA36C46B0, 16 bytes long.
 Data: <@&#221;k&#163;&#158;           > 40 DD 6B A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029EA36BDD40, 40 bytes long.
 Data: <&#176;Fl&#163;&#158;    `=&#165;&#158;   > B0 46 6C A3 9E 02 00 00 90 60 3D A5 9E 02 00 00 
{261} normal block at 0x0000029EA36C44D0, 16 bytes long.
 Data: <&#176;Rl&#163;&#158;           > B0 52 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029EA36C4E80, 16 bytes long.
 Data: < Rl&#163;&#158;           > 88 52 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029EA36BF250, 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 0x0000029EA36C4480, 16 bytes long.
 Data: <`Rl&#163;&#158;           > 60 52 6C A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029EA36C5260, 992 bytes long.
 Data: < Dl&#163;&#158;   P&#242;k&#163;&#158;   > 80 44 6C A3 9E 02 00 00 50 F2 6B A3 9E 02 00 00 
{93} normal block at 0x0000029EA36BF910, 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 0x0000029EA36BE070, 16 bytes long.
 Data: <&#224;&#193;j&#163;&#158;           > E0 C1 6A A3 9E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000029EA36AC1E0, 40 bytes long.
 Data: <p&#224;k&#163;&#158;    &#249;k&#163;&#158;   > 70 E0 6B A3 9E 02 00 00 10 F9 6B A3 9E 02 00 00 
{70} normal block at 0x0000029EA36BE520, 16 bytes long.
 Data: < &#234;&#233;&#244;&#247;           > 80 EA E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029EA36BE8E0, 16 bytes long.
 Data: <@&#233;&#233;&#244;&#247;           > 40 E9 E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029EA36BE890, 16 bytes long.
 Data: <&#248;W&#230;&#244;&#247;           > F8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029EA36BE020, 16 bytes long.
 Data: <&#216;W&#230;&#244;&#247;           > D8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029EA36BE0C0, 16 bytes long.
 Data: <P &#230;&#244;&#247;           > 50 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029EA36BE840, 16 bytes long.
 Data: <0 &#230;&#244;&#247;           > 30 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029EA36BE570, 16 bytes long.
 Data: <&#224; &#230;&#244;&#247;           > E0 02 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029EA36BE7F0, 16 bytes long.
 Data: <  &#230;&#244;&#247;           > 10 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029EA36BDFD0, 16 bytes long.
 Data: <p &#230;&#244;&#247;           > 70 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029EA36BEB60, 16 bytes long.
 Data: < &#192;&#228;&#244;&#247;           > 18 C0 E4 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra