Task 38682633

Name test_842-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND3013_0
Workunit 31624234
Created 27 Oct 2026, 8:28:49 UTC
Sent 27 Oct 2026, 8:28:55 UTC
Report deadline 1 Nov 2026, 8:28:55 UTC
Received 27 Oct 2026, 9:17:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646363
Run time 44 min 35 sec
CPU time 39 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,611.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.99 MB
Peak swap size 3.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:33:51 (29860): wrapper (7.9.26016): starting
08:33:51 (29860): 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
08:34:01 (29860): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:34:01 (29860): 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\4\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\4\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
09:17:04 (29860): C:/Windows/system32/cmd.exe exited; CPU time 2390.125000
09:17:04 (29860): 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: 64240227 bytes.
Dumping objects ->
{3835471} normal block at 0x0000020CB2FCE0A0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x0000020CB1425100, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x0000020CB1425090, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835438} normal block at 0x0000020CB1425020, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000020CB1424FB0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835396} normal block at 0x0000020CB3015530, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835383} normal block at 0x0000020CB141F640, 8 bytes long.
 Data: <  &#151;&#177;    > 00 00 97 B1 0C 02 00 00 
{3833963} normal block at 0x0000020CB141FCD0, 8 bytes long.
 Data: <`[ &#179;    > 60 5B 0A B3 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020CB1421DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020CB140F540, 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 0x0000020CB1426960, 16 bytes long.
 Data: <8nB&#177;            > 38 6E 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020CB14262D0, 16 bytes long.
 Data: < nB&#177;            > 10 6E 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020CB141D470, 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 0x0000020CB1425E70, 16 bytes long.
 Data: <&#232;mB&#177;            > E8 6D 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020CB1426910, 16 bytes long.
 Data: <&#192;mB&#177;            > C0 6D 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020CB1426730, 16 bytes long.
 Data: < mB&#177;            > 98 6D 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020CB1426280, 16 bytes long.
 Data: <pmB&#177;            > 70 6D 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020CB1425250, 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 0x0000020CB1426000, 16 bytes long.
 Data: < &#147;A&#177;            > 18 93 41 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020CB141D770, 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 0x0000020CB1425D80, 16 bytes long.
 Data: <&#240;&#146;A&#177;            > F0 92 41 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020CB1426460, 16 bytes long.
 Data: <&#200;&#146;A&#177;            > C8 92 41 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020CB1426780, 16 bytes long.
 Data: <&#160;&#146;A&#177;            > A0 92 41 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020CB1426870, 16 bytes long.
 Data: <x&#146;A&#177;            > 78 92 41 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020CB14260F0, 16 bytes long.
 Data: <P&#146;A&#177;            > 50 92 41 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020CB1426690, 16 bytes long.
 Data: <(&#146;A&#177;            > 28 92 41 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020CB141E070, 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 0x0000020CB1426230, 16 bytes long.
 Data: < &#146;A&#177;            > 00 92 41 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020CB1419200, 320 bytes long.
 Data: <0bB&#177;    p&#224;A&#177;    > 30 62 42 B1 0C 02 00 00 70 E0 41 B1 0C 02 00 00 
{277} normal block at 0x0000020CB1425D30, 16 bytes long.
 Data: <PmB&#177;            > 50 6D 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020CB14266E0, 16 bytes long.
 Data: <(mB&#177;            > 28 6D 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020CB141E1F0, 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 0x0000020CB1426640, 16 bytes long.
 Data: < mB&#177;            > 00 6D 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020CB141DE90, 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 0x0000020CB14265F0, 16 bytes long.
 Data: <HlB&#177;            > 48 6C 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020CB14265A0, 16 bytes long.
 Data: < lB&#177;            > 20 6C 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020CB14263C0, 16 bytes long.
 Data: <&#248;kB&#177;            > F8 6B 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020CB1426320, 16 bytes long.
 Data: <&#208;kB&#177;            > D0 6B 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020CB1426370, 16 bytes long.
 Data: <&#168;kB&#177;            > A8 6B 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020CB1425E20, 16 bytes long.
 Data: < kB&#177;            > 80 6B 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020CB1425B50, 16 bytes long.
 Data: <&#192;RB&#177;            > C0 52 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020CB14252C0, 40 bytes long.
 Data: <P[B&#177;    0U &#179;    > 50 5B 42 B1 0C 02 00 00 30 55 01 B3 0C 02 00 00 
{263} normal block at 0x0000020CB1425F60, 16 bytes long.
 Data: <`kB&#177;            > 60 6B 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020CB1426AA0, 16 bytes long.
 Data: <8kB&#177;            > 38 6B 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020CB141D590, 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 0x0000020CB14267D0, 16 bytes long.
 Data: < kB&#177;            > 10 6B 42 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020CB1426B10, 992 bytes long.
 Data: <&#208;gB&#177;     &#213;A&#177;    > D0 67 42 B1 0C 02 00 00 90 D5 41 B1 0C 02 00 00 
{95} normal block at 0x0000020CB141D8F0, 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 0x0000020CB141FFF0, 16 bytes long.
 Data: <&#160;&#202;@&#177;            > A0 CA 40 B1 0C 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020CB140CAA0, 40 bytes long.
 Data: <&#240;&#255;A&#177;    &#240;&#216;A&#177;    > F0 FF 41 B1 0C 02 00 00 F0 D8 41 B1 0C 02 00 00 
{72} normal block at 0x0000020CB141FAA0, 16 bytes long.
 Data: < &#234; &#160;&#246;           > 80 EA 14 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020CB141FD70, 16 bytes long.
 Data: <@&#233; &#160;&#246;           > 40 E9 14 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020CB1420090, 16 bytes long.
 Data: <&#248;W &#160;&#246;           > F8 57 11 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020CB1420130, 16 bytes long.
 Data: <&#216;W &#160;&#246;           > D8 57 11 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020CB141FA00, 16 bytes long.
 Data: <P  &#160;&#246;           > 50 04 11 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020CB141FEB0, 16 bytes long.
 Data: <0  &#160;&#246;           > 30 04 11 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020CB14200E0, 16 bytes long.
 Data: <&#224;  &#160;&#246;           > E0 02 11 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020CB141FB40, 16 bytes long.
 Data: <   &#160;&#246;           > 10 04 11 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020CB14203B0, 16 bytes long.
 Data: <p  &#160;&#246;           > 70 04 11 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020CB141FF00, 16 bytes long.
 Data: < &#192; &#160;&#246;           > 18 C0 0F A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra