Task 38665584

Name test_668-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4871_0
Workunit 31608669
Created 25 Oct 2026, 1:14:33 UTC
Sent 25 Oct 2026, 1:27:45 UTC
Report deadline 30 Oct 2026, 1:27:45 UTC
Received 25 Oct 2026, 11:06:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640581
Run time 4 hours 29 min 30 sec
CPU time 3 hours 45 min 11 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 778.66 MB
Peak swap size 13.04 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:14:20 (4780): wrapper (7.9.26016): starting
07:14:20 (4780): 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
07:14:21 (4780): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:14:21 (4780): 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\17\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\17\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
12:05:39 (4780): C:/Windows/system32/cmd.exe exited; CPU time 13511.343750
12:05:39 (4780): 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: 268997229 bytes.
Dumping objects ->
{3835259} normal block at 0x000002295C08D460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000002295C08D3F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000002295C08C820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x000002295C08CCF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000002295A2E4CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x000002295C0DAB40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000002295C0EEBE0, 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) : {3835170} normal block at 0x000002295A2DF1B0, 8 bytes long.
 Data: <  yZ)   > 00 00 79 5A 29 02 00 00 
{3834557} normal block at 0x000002295C0EE920, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002295A2DEF30, 8 bytes long.
 Data: <@O \)   > 40 4F 13 5C 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002295A2E0AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002295A2CFF10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002295A2E5A80, 16 bytes long.
 Data: < f.Z)           > 88 66 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002295A2E5FD0, 16 bytes long.
 Data: <`f.Z)           > 60 66 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002295A2DF860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002295A2E5E90, 16 bytes long.
 Data: <8f.Z)           > 38 66 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002295A2E5760, 16 bytes long.
 Data: < f.Z)           > 10 66 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002295A2E5A30, 16 bytes long.
 Data: <&#232;e.Z)           > E8 65 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002295A2E5E40, 16 bytes long.
 Data: <&#192;e.Z)           > C0 65 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002295A2E4B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002295A2E53F0, 16 bytes long.
 Data: <&#232;&#182;,Z)           > E8 B6 2C 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002295A2DFEC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002295A2E5990, 16 bytes long.
 Data: <&#192;&#182;,Z)           > C0 B6 2C 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002295A2E5F80, 16 bytes long.
 Data: < &#182;,Z)           > 98 B6 2C 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002295A2E5F30, 16 bytes long.
 Data: <p&#182;,Z)           > 70 B6 2C 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002295A2E61B0, 16 bytes long.
 Data: <H&#182;,Z)           > 48 B6 2C 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002295A2E53A0, 16 bytes long.
 Data: < &#182;,Z)           > 20 B6 2C 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002295A2E5670, 16 bytes long.
 Data: <&#248;&#181;,Z)           > F8 B5 2C 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002295A2DFB60, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000002295A2E6020, 16 bytes long.
 Data: <&#208;&#181;,Z)           > D0 B5 2C 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002295A2CB5D0, 320 bytes long.
 Data: < `.Z)   `&#251;-Z)   > 20 60 2E 5A 29 02 00 00 60 FB 2D 5A 29 02 00 00 
{276} normal block at 0x000002295A2E58A0, 16 bytes long.
 Data: <&#160;e.Z)           > A0 65 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002295A2E62F0, 16 bytes long.
 Data: <xe.Z)           > 78 65 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002295A2DFC80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002295A2E60C0, 16 bytes long.
 Data: <Pe.Z)           > 50 65 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002295A2E01C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002295A2E62A0, 16 bytes long.
 Data: < d.Z)           > 98 64 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002295A2E5710, 16 bytes long.
 Data: <pd.Z)           > 70 64 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002295A2E5BC0, 16 bytes long.
 Data: <Hd.Z)           > 48 64 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002295A2E5580, 16 bytes long.
 Data: < d.Z)           > 20 64 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002295A2E5490, 16 bytes long.
 Data: <&#248;c.Z)           > F8 63 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002295A2E5800, 16 bytes long.
 Data: <&#208;c.Z)           > D0 63 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002295A2E6110, 16 bytes long.
 Data: <&#160;J.Z)           > A0 4A 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002295A2E4AA0, 40 bytes long.
 Data: < a.Z)   @&#171; \)   > 10 61 2E 5A 29 02 00 00 40 AB 0D 5C 29 02 00 00 
{262} normal block at 0x000002295A2E5D00, 16 bytes long.
 Data: <&#176;c.Z)           > B0 63 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002295A2E54E0, 16 bytes long.
 Data: < c.Z)           > 88 63 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002295A2E05E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002295A2E5EE0, 16 bytes long.
 Data: <`c.Z)           > 60 63 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002295A2E6360, 992 bytes long.
 Data: <&#224;^.Z)   &#224; .Z)   > E0 5E 2E 5A 29 02 00 00 E0 05 2E 5A 29 02 00 00 
{94} normal block at 0x000002295A2E0760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002295A2DF700, 16 bytes long.
 Data: <&#192;I.Z)           > C0 49 2E 5A 29 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002295A2E49C0, 40 bytes long.
 Data: < &#247;-Z)   ` .Z)   > 00 F7 2D 5A 29 02 00 00 60 07 2E 5A 29 02 00 00 
{71} normal block at 0x000002295A2DE8F0, 16 bytes long.
 Data: < &#234;ML&#247;           > 80 EA 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002295A2DEE40, 16 bytes long.
 Data: <@&#233;ML&#247;           > 40 E9 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002295A2DF340, 16 bytes long.
 Data: <&#248;WJL&#247;           > F8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002295A2DF2A0, 16 bytes long.
 Data: <&#216;WJL&#247;           > D8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002295A2DE8A0, 16 bytes long.
 Data: <P JL&#247;           > 50 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002295A2DEFD0, 16 bytes long.
 Data: <0 JL&#247;           > 30 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002295A2DE940, 16 bytes long.
 Data: <&#224; JL&#247;           > E0 02 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002295A2DE9E0, 16 bytes long.
 Data: <  JL&#247;           > 10 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002295A2DF2F0, 16 bytes long.
 Data: <p JL&#247;           > 70 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002295A2DE850, 16 bytes long.
 Data: < &#192;HL&#247;           > 18 C0 48 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra