Task 38697865

Name test_94-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND4104_0
Workunit 31638412
Created 1 Nov 2026, 22:56:10 UTC
Sent 1 Nov 2026, 22:56:12 UTC
Report deadline 6 Nov 2026, 22:56:12 UTC
Received 1 Nov 2026, 23:29:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618370
Run time 32 min 59 sec
CPU time 30 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 85,528.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.96 MB
Peak swap size 13.14 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:57:24 (50604): wrapper (7.9.26016): starting
22:57:24 (50604): 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
22:57:26 (50604): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:57:26 (50604): 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\2\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\2\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
23:29:26 (50604): C:/Windows/system32/cmd.exe exited; CPU time 1804.187500
23:29:26 (50604): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 40440796 bytes.
Dumping objects ->
{3835226} normal block at 0x000001F5F0E5E8A0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001F5EF1E4C10, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001F5EF1E4CF0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000001F5EF1E4BA0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001F5EF1E52A0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000001F5F0EA98D0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000001F5F0EBF4D0, 85 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) : {3835137} normal block at 0x000001F5EF1E0600, 8 bytes long.
 Data: <   &#239;&#245;   > 00 00 19 EF F5 01 00 00 
{3834542} normal block at 0x000001F5F0EBF1B0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001F5EF1DFED0, 8 bytes long.
 Data: <   &#239;&#245;   > 90 98 20 EF F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F5EF1E1340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F5EF1D5EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001F5EF1E6120, 16 bytes long.
 Data: < f &#239;&#245;           > 98 66 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F5EF1E5900, 16 bytes long.
 Data: <pf &#239;&#245;           > 70 66 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F5EF1DEF00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001F5EF1E5E00, 16 bytes long.
 Data: <Hf &#239;&#245;           > 48 66 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F5EF1E5F40, 16 bytes long.
 Data: < f &#239;&#245;           > 20 66 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F5EF1E5770, 16 bytes long.
 Data: <&#248;e &#239;&#245;           > F8 65 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F5EF1E5BD0, 16 bytes long.
 Data: <&#208;e &#239;&#245;           > D0 65 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F5EF1E4EB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001F5EF1E5630, 16 bytes long.
 Data: <&#184;  &#239;&#245;           > B8 8D 1D EF F5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F5EF1DEB40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001F5EF1E5400, 16 bytes long.
 Data: <   &#239;&#245;           > 90 8D 1D EF F5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F5EF1E6170, 16 bytes long.
 Data: <h  &#239;&#245;           > 68 8D 1D EF F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F5EF1E5A40, 16 bytes long.
 Data: <@  &#239;&#245;           > 40 8D 1D EF F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F5EF1E5FE0, 16 bytes long.
 Data: <   &#239;&#245;           > 18 8D 1D EF F5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F5EF1E6210, 16 bytes long.
 Data: <&#240;&#140; &#239;&#245;           > F0 8C 1D EF F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F5EF1E6260, 16 bytes long.
 Data: <&#200;&#140; &#239;&#245;           > C8 8C 1D EF F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F5EF1DEA20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001F5EF1E5DB0, 16 bytes long.
 Data: <&#160;&#140; &#239;&#245;           > A0 8C 1D EF F5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F5EF1D8CA0, 320 bytes long.
 Data: <&#176;] &#239;&#245;    &#234; &#239;&#245;   > B0 5D 1E EF F5 01 00 00 20 EA 1D EF F5 01 00 00 
{278} normal block at 0x000001F5EF1E57C0, 16 bytes long.
 Data: <&#176;e &#239;&#245;           > B0 65 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F5EF1E5EA0, 16 bytes long.
 Data: < e &#239;&#245;           > 88 65 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F5EF1DEE40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001F5EF1E5D60, 16 bytes long.
 Data: <`e &#239;&#245;           > 60 65 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F5EF1DF320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001F5EF1E59F0, 16 bytes long.
 Data: <&#168;d &#239;&#245;           > A8 64 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F5EF1E6300, 16 bytes long.
 Data: < d &#239;&#245;           > 80 64 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F5EF1E5C20, 16 bytes long.
 Data: <Xd &#239;&#245;           > 58 64 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F5EF1E5950, 16 bytes long.
 Data: <0d &#239;&#245;           > 30 64 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F5EF1E5D10, 16 bytes long.
 Data: < d &#239;&#245;           > 08 64 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F5EF1E62B0, 16 bytes long.
 Data: <&#224;c &#239;&#245;           > E0 63 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F5EF1E5680, 16 bytes long.
 Data: <@N &#239;&#245;           > 40 4E 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F5EF1E4E40, 40 bytes long.
 Data: < V &#239;&#245;   &#208; &#234;&#240;&#245;   > 80 56 1E EF F5 01 00 00 D0 98 EA F0 F5 01 00 00 
{264} normal block at 0x000001F5EF1E5540, 16 bytes long.
 Data: <&#192;c &#239;&#245;           > C0 63 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F5EF1E5CC0, 16 bytes long.
 Data: < c &#239;&#245;           > 98 63 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F5EF1DEA80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001F5EF1E59A0, 16 bytes long.
 Data: <pc &#239;&#245;           > 70 63 1E EF F5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F5EF1E6370, 992 bytes long.
 Data: <&#160;Y &#239;&#245;    &#234; &#239;&#245;   > A0 59 1E EF F5 01 00 00 80 EA 1D EF F5 01 00 00 
{96} normal block at 0x000001F5EF1DE9C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001F5EF1DF930, 16 bytes long.
 Data: <p&#229; &#239;&#245;           > 70 E5 1C EF F5 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F5EF1CE570, 40 bytes long.
 Data: <0&#249; &#239;&#245;   &#192;&#233; &#239;&#245;   > 30 F9 1D EF F5 01 00 00 C0 E9 1D EF F5 01 00 00 
{73} normal block at 0x000001F5EF1DFDE0, 16 bytes long.
 Data: < &#234;&#232;Z&#247;           > 80 EA E8 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F5EF1DFF20, 16 bytes long.
 Data: <@&#233;&#232;Z&#247;           > 40 E9 E8 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F5EF1DFD90, 16 bytes long.
 Data: <&#248;W&#229;Z&#247;           > F8 57 E5 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F5EF1DF890, 16 bytes long.
 Data: <&#216;W&#229;Z&#247;           > D8 57 E5 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F5EF1DFB10, 16 bytes long.
 Data: <P &#229;Z&#247;           > 50 04 E5 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F5EF1E02E0, 16 bytes long.
 Data: <0 &#229;Z&#247;           > 30 04 E5 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F5EF1DFAC0, 16 bytes long.
 Data: <&#224; &#229;Z&#247;           > E0 02 E5 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F5EF1DFC50, 16 bytes long.
 Data: <  &#229;Z&#247;           > 10 04 E5 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F5EF1DFCF0, 16 bytes long.
 Data: <p &#229;Z&#247;           > 70 04 E5 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F5EF1E0010, 16 bytes long.
 Data: < &#192;&#227;Z&#247;           > 18 C0 E3 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra