Task 38699427

Name test_952-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND9626_0
Workunit 31639830
Created 4 Nov 2026, 7:22:44 UTC
Sent 4 Nov 2026, 7:22:47 UTC
Report deadline 9 Nov 2026, 7:22:47 UTC
Received 4 Nov 2026, 11:54:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655011
Run time 1 hours 15 min 50 sec
CPU time 1 hours 11 min 22 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.13 MB
Peak swap size 2.32 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:38:29 (9548): wrapper (7.9.26016): starting
11:38:29 (9548): 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
11:38:31 (9548): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:38:31 (9548): 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
12:53:56 (9548): C:/Windows/system32/cmd.exe exited; CPU time 4282.671875
12:53:56 (9548): 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: 50926829 bytes.
Dumping objects ->
{3835177} normal block at 0x000001D46AD27CD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001D46AD287C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x000001D469120660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835144} normal block at 0x000001D469120A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001D4691205F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835102} normal block at 0x000001D46AC3AB00, 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) : {3835089} normal block at 0x000001D4691161A0, 8 bytes long.
 Data: <   i&#212;   > 00 00 05 69 D4 01 00 00 
{3833945} normal block at 0x000001D469116B00, 8 bytes long.
 Data: <`p&#210;j&#212;   > 60 70 D2 6A D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D469120E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D469105AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001D469122450, 16 bytes long.
 Data: <h3 i&#212;           > 68 33 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D469122360, 16 bytes long.
 Data: <@3 i&#212;           > 40 33 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D46911CA10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001D469122900, 16 bytes long.
 Data: < 3 i&#212;           > 18 33 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D469121DC0, 16 bytes long.
 Data: <&#240;2 i&#212;           > F0 32 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D4691226D0, 16 bytes long.
 Data: <&#200;2 i&#212;           > C8 32 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D469121EB0, 16 bytes long.
 Data: <&#160;2 i&#212;           > A0 32 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D4691207B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001D469122400, 16 bytes long.
 Data: <hZ i&#212;           > 68 5A 10 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D46911CBF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001D469121C80, 16 bytes long.
 Data: <@Z i&#212;           > 40 5A 10 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D469122040, 16 bytes long.
 Data: < Z i&#212;           > 18 5A 10 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D469122BD0, 16 bytes long.
 Data: <&#240;Y i&#212;           > F0 59 10 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D469122B80, 16 bytes long.
 Data: <&#200;Y i&#212;           > C8 59 10 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D469122B30, 16 bytes long.
 Data: <&#160;Y i&#212;           > A0 59 10 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D4691220E0, 16 bytes long.
 Data: <xY i&#212;           > 78 59 10 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D46911C8F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001D4691222C0, 16 bytes long.
 Data: <PY i&#212;           > 50 59 10 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D469105950, 320 bytes long.
 Data: <&#192;" i&#212;   &#240;&#200; i&#212;   > C0 22 12 69 D4 01 00 00 F0 C8 11 69 D4 01 00 00 
{268} normal block at 0x000001D469122270, 16 bytes long.
 Data: < 2 i&#212;           > 80 32 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D469122310, 16 bytes long.
 Data: <X2 i&#212;           > 58 32 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D46911C2F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001D4691221D0, 16 bytes long.
 Data: <02 i&#212;           > 30 32 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D46911C650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001D469122220, 16 bytes long.
 Data: <x1 i&#212;           > 78 31 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D469121FA0, 16 bytes long.
 Data: <P1 i&#212;           > 50 31 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D469121E60, 16 bytes long.
 Data: <(1 i&#212;           > 28 31 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D4691228B0, 16 bytes long.
 Data: < 1 i&#212;           > 00 31 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D469122090, 16 bytes long.
 Data: <&#216;0 i&#212;           > D8 30 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D469122AE0, 16 bytes long.
 Data: <&#176;0 i&#212;           > B0 30 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D469122180, 16 bytes long.
 Data: <&#192;  i&#212;           > C0 0A 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D469120AC0, 40 bytes long.
 Data: < ! i&#212;    &#171;&#195;j&#212;   > 80 21 12 69 D4 01 00 00 00 AB C3 6A D4 01 00 00 
{254} normal block at 0x000001D469122130, 16 bytes long.
 Data: < 0 i&#212;           > 90 30 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D469122720, 16 bytes long.
 Data: <h0 i&#212;           > 68 30 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D46911CB90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001D469121D70, 16 bytes long.
 Data: <@0 i&#212;           > 40 30 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D469123040, 992 bytes long.
 Data: <p  i&#212;    &#203; i&#212;   > 70 1D 12 69 D4 01 00 00 90 CB 11 69 D4 01 00 00 
{86} normal block at 0x000001D46911C4D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001D469116510, 16 bytes long.
 Data: <0  i&#212;           > 30 0B 12 69 D4 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D469120B30, 40 bytes long.
 Data: < e i&#212;   &#208;&#196; i&#212;   > 10 65 11 69 D4 01 00 00 D0 C4 11 69 D4 01 00 00 
{63} normal block at 0x000001D469116290, 16 bytes long.
 Data: < &#234; &#197;&#247;           > 80 EA 12 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D4691165B0, 16 bytes long.
 Data: <@&#233; &#197;&#247;           > 40 E9 12 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D469117000, 16 bytes long.
 Data: <&#248;W &#197;&#247;           > F8 57 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D469116650, 16 bytes long.
 Data: <&#216;W &#197;&#247;           > D8 57 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D469116790, 16 bytes long.
 Data: <P  &#197;&#247;           > 50 04 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D469116CE0, 16 bytes long.
 Data: <0  &#197;&#247;           > 30 04 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D469116560, 16 bytes long.
 Data: <&#224;  &#197;&#247;           > E0 02 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D469116240, 16 bytes long.
 Data: <   &#197;&#247;           > 10 04 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D469116EC0, 16 bytes long.
 Data: <p  &#197;&#247;           > 70 04 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D469116B50, 16 bytes long.
 Data: < &#192; &#197;&#247;           > 18 C0 0D C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra