Task 38699149

Name test_551-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND1057_0
Workunit 31639580
Created 3 Nov 2026, 16:26:14 UTC
Sent 3 Nov 2026, 16:26:18 UTC
Report deadline 8 Nov 2026, 16:26:18 UTC
Received 4 Nov 2026, 10:09:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611392
Run time 1 hours 37 min 44 sec
CPU time 1 hours 28 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.44 MB
Peak swap size 2.30 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:33:37 (6316): wrapper (7.9.26016): starting
09:33:37 (6316): 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
09:33:40 (6316): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:33:40 (6316): 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
11:09:02 (6316): C:/Windows/system32/cmd.exe exited; CPU time 5297.500000
11:09:02 (6316): 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: 64453027 bytes.
Dumping objects ->
{3835194} normal block at 0x000001C92041C5A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001C92041CCA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001C92041C610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000001C92041C530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001C92041CD80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000001C921E584E0, 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) : {3835105} normal block at 0x000001C9203F7F00, 8 bytes long.
 Data: <  8 &#201;   > 00 00 38 20 C9 01 00 00 
{3833963} normal block at 0x000001C9203F7E60, 8 bytes long.
 Data: < &#239;= &#201;   > 20 EF 3D 20 C9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C9203F68D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C9203F87E0, 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 0x000001C9203F7E10, 16 bytes long.
 Data: <8&#141;? &#201;           > 38 8D 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C9203F7DC0, 16 bytes long.
 Data: < &#141;? &#201;           > 10 8D 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C9203F2130, 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 0x000001C9203F7B90, 16 bytes long.
 Data: <&#232;&#140;? &#201;           > E8 8C 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C9203F83B0, 16 bytes long.
 Data: <&#192;&#140;? &#201;           > C0 8C 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C9203F7870, 16 bytes long.
 Data: < &#140;? &#201;           > 98 8C 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C9203F8040, 16 bytes long.
 Data: <p&#140;? &#201;           > 70 8C 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C9203F33F0, 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 0x000001C9203F8180, 16 bytes long.
 Data: <h/? &#201;           > 68 2F 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C9203F1D10, 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 0x000001C9203F7AA0, 16 bytes long.
 Data: <@/? &#201;           > 40 2F 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C9203F7D70, 16 bytes long.
 Data: < /? &#201;           > 18 2F 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C9203F7D20, 16 bytes long.
 Data: <&#240;.? &#201;           > F0 2E 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C9203F7820, 16 bytes long.
 Data: <&#200;.? &#201;           > C8 2E 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C9203F8630, 16 bytes long.
 Data: <&#160;.? &#201;           > A0 2E 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C9203F8360, 16 bytes long.
 Data: <x.? &#201;           > 78 2E 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C9203F2250, 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 0x000001C9203F7A00, 16 bytes long.
 Data: <P.? &#201;           > 50 2E 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C9203F2E50, 320 bytes long.
 Data: < z? &#201;   P"? &#201;   > 00 7A 3F 20 C9 01 00 00 50 22 3F 20 C9 01 00 00 
{277} normal block at 0x000001C9203F7CD0, 16 bytes long.
 Data: <P&#140;? &#201;           > 50 8C 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C9203F85E0, 16 bytes long.
 Data: <(&#140;? &#201;           > 28 8C 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C9203F1E90, 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 0x000001C9203F8540, 16 bytes long.
 Data: < &#140;? &#201;           > 00 8C 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C9203F1B90, 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 0x000001C9203F7C30, 16 bytes long.
 Data: <H&#139;? &#201;           > 48 8B 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C9203F8310, 16 bytes long.
 Data: < &#139;? &#201;           > 20 8B 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C9203F8270, 16 bytes long.
 Data: <&#248;&#138;? &#201;           > F8 8A 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C9203F79B0, 16 bytes long.
 Data: <&#208;&#138;? &#201;           > D0 8A 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C9203F84F0, 16 bytes long.
 Data: <&#168;&#138;? &#201;           > A8 8A 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C9203F7B40, 16 bytes long.
 Data: < &#138;? &#201;           > 80 8A 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C9203F8720, 16 bytes long.
 Data: <p7? &#201;           > 70 37 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C9203F3770, 40 bytes long.
 Data: < &#135;? &#201;   &#224;&#132;&#229;!&#201;   > 20 87 3F 20 C9 01 00 00 E0 84 E5 21 C9 01 00 00 
{263} normal block at 0x000001C9203F86D0, 16 bytes long.
 Data: <`&#138;? &#201;           > 60 8A 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C9203F7910, 16 bytes long.
 Data: <8&#138;? &#201;           > 38 8A 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C9203F1530, 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 0x000001C9203F8450, 16 bytes long.
 Data: < &#138;? &#201;           > 10 8A 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C9203F8A10, 992 bytes long.
 Data: <P&#132;? &#201;   0 ? &#201;   > 50 84 3F 20 C9 01 00 00 30 15 3F 20 C9 01 00 00 
{95} normal block at 0x000001C9203F1890, 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 0x000001C9203ECFD0, 16 bytes long.
 Data: <@5? &#201;           > 40 35 3F 20 C9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C9203F3540, 40 bytes long.
 Data: <&#208;&#207;> &#201;     ? &#201;   > D0 CF 3E 20 C9 01 00 00 90 18 3F 20 C9 01 00 00 
{72} normal block at 0x000001C9203EDB10, 16 bytes long.
 Data: < &#234; &#249;&#246;           > 80 EA 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C9203ED480, 16 bytes long.
 Data: <@&#233; &#249;&#246;           > 40 E9 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C9203ED700, 16 bytes long.
 Data: <&#248;W&#253;&#248;&#246;           > F8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C9203ED110, 16 bytes long.
 Data: <&#216;W&#253;&#248;&#246;           > D8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C9203ECF30, 16 bytes long.
 Data: <P &#253;&#248;&#246;           > 50 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C9203ED6B0, 16 bytes long.
 Data: <0 &#253;&#248;&#246;           > 30 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C9203EDB60, 16 bytes long.
 Data: <&#224; &#253;&#248;&#246;           > E0 02 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C9203ED930, 16 bytes long.
 Data: <  &#253;&#248;&#246;           > 10 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C9203ED0C0, 16 bytes long.
 Data: <p &#253;&#248;&#246;           > 70 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C9203ED430, 16 bytes long.
 Data: < &#192;&#251;&#248;&#246;           > 18 C0 FB F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra