Task 38686556

Name test_920-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND1622_0
Workunit 31627986
Created 28 Oct 2026, 3:10:32 UTC
Sent 28 Oct 2026, 3:10:34 UTC
Report deadline 2 Nov 2026, 3:10:34 UTC
Received 28 Oct 2026, 5:07:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647670
Run time 40 min 14 sec
CPU time 37 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,117.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.25 MB
Peak swap size 6.86 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.2.15</core_client_version>
<![CDATA[
<stderr_txt>
05:28:26 (392): wrapper (7.9.26016): starting
05:28:26 (392): 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
05:28:28 (392): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:28:28 (392): 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\18\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\18\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
06:07:09 (392): C:/Windows/system32/cmd.exe exited; CPU time 2279.156250
06:07:09 (392): called boinc_finish(0)
0 bytes in 0 Free Blocks.
544 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: 39614757 bytes.
Dumping objects ->
{3835240} normal block at 0x00000189D1DF43B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000189D1DF4340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000189D1DF42D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x00000189D1DF41F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x00000189D1DF4110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x00000189D3A351A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x00000189D1E40DA0, 144 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) : {3835151} normal block at 0x00000189D1DEE8F0, 8 bytes long.
 Data: <  &#215;&#209;&#137;   > 00 00 D7 D1 89 01 00 00 
{3834552} normal block at 0x00000189D1E41C40, 144 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000189D1DEE8A0, 8 bytes long.
 Data: < &#214;&#221;&#209;&#137;   > 90 D6 DD D1 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000189D1DF01E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000189D1DE55F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000189D1DF5580, 16 bytes long.
 Data: <H]&#223;&#209;&#137;           > 48 5D DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000189D1DF4CC0, 16 bytes long.
 Data: < ]&#223;&#209;&#137;           > 20 5D DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000189D1DEF690, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000189D1DF5300, 16 bytes long.
 Data: <&#248;\&#223;&#209;&#137;           > F8 5C DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189D1DF57B0, 16 bytes long.
 Data: <&#208;\&#223;&#209;&#137;           > D0 5C DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000189D1DF4D60, 16 bytes long.
 Data: <&#168;\&#223;&#209;&#137;           > A8 5C DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000189D1DF5530, 16 bytes long.
 Data: < \&#223;&#209;&#137;           > 80 5C DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000189D1DF4500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000189D1DF5350, 16 bytes long.
 Data: <H&#180;&#221;&#209;&#137;           > 48 B4 DD D1 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000189D1DEF570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000189D1DF4B80, 16 bytes long.
 Data: < &#180;&#221;&#209;&#137;           > 20 B4 DD D1 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000189D1DF5120, 16 bytes long.
 Data: <&#248;&#179;&#221;&#209;&#137;           > F8 B3 DD D1 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000189D1DF4950, 16 bytes long.
 Data: <&#208;&#179;&#221;&#209;&#137;           > D0 B3 DD D1 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000189D1DF4F90, 16 bytes long.
 Data: <&#168;&#179;&#221;&#209;&#137;           > A8 B3 DD D1 89 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000189D1DF4BD0, 16 bytes long.
 Data: < &#179;&#221;&#209;&#137;           > 80 B3 DD D1 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000189D1DF5210, 16 bytes long.
 Data: <X&#179;&#221;&#209;&#137;           > 58 B3 DD D1 89 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000189D1DEF450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000189D1DF54E0, 16 bytes long.
 Data: <0&#179;&#221;&#209;&#137;           > 30 B3 DD D1 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000189D1DDB330, 320 bytes long.
 Data: <&#224;T&#223;&#209;&#137;   P&#244;&#222;&#209;&#137;   > E0 54 DF D1 89 01 00 00 50 F4 DE D1 89 01 00 00 
{274} normal block at 0x00000189D1DF5490, 16 bytes long.
 Data: <`\&#223;&#209;&#137;           > 60 5C DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000189D1DF4AE0, 16 bytes long.
 Data: <8\&#223;&#209;&#137;           > 38 5C DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000189D1DEFBD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000189D1DF4EF0, 16 bytes long.
 Data: < \&#223;&#209;&#137;           > 10 5C DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000189D1DEEFD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000189D1DF5670, 16 bytes long.
 Data: <X[&#223;&#209;&#137;           > 58 5B DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000189D1DF5170, 16 bytes long.
 Data: <0[&#223;&#209;&#137;           > 30 5B DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000189D1DF53F0, 16 bytes long.
 Data: < [&#223;&#209;&#137;           > 08 5B DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000189D1DF5260, 16 bytes long.
 Data: <&#224;Z&#223;&#209;&#137;           > E0 5A DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000189D1DF5440, 16 bytes long.
 Data: <&#184;Z&#223;&#209;&#137;           > B8 5A DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000189D1DF4E00, 16 bytes long.
 Data: < Z&#223;&#209;&#137;           > 90 5A DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000189D1DF4C70, 16 bytes long.
 Data: < D&#223;&#209;&#137;           > 90 44 DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000189D1DF4490, 40 bytes long.
 Data: <pL&#223;&#209;&#137;   &#160;Q&#163;&#211;&#137;   > 70 4C DF D1 89 01 00 00 A0 51 A3 D3 89 01 00 00 
{260} normal block at 0x00000189D1DF4900, 16 bytes long.
 Data: <pZ&#223;&#209;&#137;           > 70 5A DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000189D1DF5080, 16 bytes long.
 Data: <HZ&#223;&#209;&#137;           > 48 5A DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000189D1DEF5D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000189D1DF53A0, 16 bytes long.
 Data: < Z&#223;&#209;&#137;           > 20 5A DF D1 89 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000189D1DF5A20, 992 bytes long.
 Data: <&#160;S&#223;&#209;&#137;   &#208;&#245;&#222;&#209;&#137;   > A0 53 DF D1 89 01 00 00 D0 F5 DE D1 89 01 00 00 
{92} normal block at 0x00000189D1DEF390, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000189D1DEE260, 16 bytes long.
 Data: < &#198;&#221;&#209;&#137;           > 00 C6 DD D1 89 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000189D1DDC600, 40 bytes long.
 Data: <`&#226;&#222;&#209;&#137;    &#243;&#222;&#209;&#137;   > 60 E2 DE D1 89 01 00 00 90 F3 DE D1 89 01 00 00 
{69} normal block at 0x00000189D1DEDFE0, 16 bytes long.
 Data: < &#234;4 &#247;           > 80 EA 34 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000189D1DEE350, 16 bytes long.
 Data: <@&#233;4 &#247;           > 40 E9 34 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000189D1DEE6C0, 16 bytes long.
 Data: <&#248;W1 &#247;           > F8 57 31 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000189D1DEEC10, 16 bytes long.
 Data: <&#216;W1 &#247;           > D8 57 31 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000189D1DEE170, 16 bytes long.
 Data: <P 1 &#247;           > 50 04 31 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000189D1DEE800, 16 bytes long.
 Data: <0 1 &#247;           > 30 04 31 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000189D1DEE620, 16 bytes long.
 Data: <&#224; 1 &#247;           > E0 02 31 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000189D1DEE760, 16 bytes long.
 Data: <  1 &#247;           > 10 04 31 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000189D1DEE580, 16 bytes long.
 Data: <p 1 &#247;           > 70 04 31 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000189D1DEDF90, 16 bytes long.
 Data: < &#192;/ &#247;           > 18 C0 2F 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra