Task 38689086

Name test_13-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND2797_0
Workunit 31630363
Created 28 Oct 2026, 18:14:58 UTC
Sent 28 Oct 2026, 18:15:04 UTC
Report deadline 2 Nov 2026, 18:15:04 UTC
Received 28 Oct 2026, 18:43:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648578
Run time 25 min 32 sec
CPU time 23 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,163.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.71 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:17:24 (21472): wrapper (7.9.26016): starting
19:17:24 (21472): 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
19:17:25 (21472): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:17:25 (21472): 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\1\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\1\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
19:42:17 (21472): C:/Windows/system32/cmd.exe exited; CPU time 1433.890625
19:42:17 (21472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
422 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: 21640760 bytes.
Dumping objects ->
{3835554} normal block at 0x000002D1863F4130, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000002D1845A5E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000002D1845A5D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x000002D1845A5CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000002D1845A6340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x000002D186367B70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000002D184596A60, 83 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) : {3835465} normal block at 0x000002D18459EC90, 8 bytes long.
 Data: <  &#193;&#132;&#209;   > 00 00 C1 84 D1 02 00 00 
{3834684} normal block at 0x000002D184596670, 83 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 0x000002D18459F4B0, 8 bytes long.
 Data: <pI<&#134;&#209;   > 70 49 3C 86 D1 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002D1845A12F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D1845963A0, 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 0x000002D1845A6630, 16 bytes long.
 Data: <8wZ&#132;&#209;           > 38 77 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D1845A69F0, 16 bytes long.
 Data: < wZ&#132;&#209;           > 10 77 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D1845A0000, 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 0x000002D1845A6450, 16 bytes long.
 Data: <&#232;vZ&#132;&#209;           > E8 76 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D1845A6810, 16 bytes long.
 Data: <&#192;vZ&#132;&#209;           > C0 76 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D1845A67C0, 16 bytes long.
 Data: < vZ&#132;&#209;           > 98 76 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D1845A6D10, 16 bytes long.
 Data: <pvZ&#132;&#209;           > 70 76 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D1845A6030, 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 0x000002D1845A6F90, 16 bytes long.
 Data: <8&#244;X&#132;&#209;           > 38 F4 58 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D1845A0480, 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 0x000002D1845A7300, 16 bytes long.
 Data: < &#244;X&#132;&#209;           > 10 F4 58 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D1845A6770, 16 bytes long.
 Data: <&#232;&#243;X&#132;&#209;           > E8 F3 58 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D1845A6A40, 16 bytes long.
 Data: <&#192;&#243;X&#132;&#209;           > C0 F3 58 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D1845A7350, 16 bytes long.
 Data: < &#243;X&#132;&#209;           > 98 F3 58 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D1845A6E50, 16 bytes long.
 Data: <p&#243;X&#132;&#209;           > 70 F3 58 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D1845A69A0, 16 bytes long.
 Data: <H&#243;X&#132;&#209;           > 48 F3 58 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D18459FF40, 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 0x000002D1845A6950, 16 bytes long.
 Data: < &#243;X&#132;&#209;           > 20 F3 58 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D18458F320, 320 bytes long.
 Data: <PiZ&#132;&#209;   @ Y&#132;&#209;   > 50 69 5A 84 D1 02 00 00 40 FF 59 84 D1 02 00 00 
{274} normal block at 0x000002D1845A6F40, 16 bytes long.
 Data: <PvZ&#132;&#209;           > 50 76 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D1845A6680, 16 bytes long.
 Data: <(vZ&#132;&#209;           > 28 76 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D1845A02A0, 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 0x000002D1845A6860, 16 bytes long.
 Data: < vZ&#132;&#209;           > 00 76 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D18459FDC0, 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 0x000002D1845A66D0, 16 bytes long.
 Data: <HuZ&#132;&#209;           > 48 75 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D1845A6900, 16 bytes long.
 Data: < uZ&#132;&#209;           > 20 75 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D1845A6A90, 16 bytes long.
 Data: <&#248;tZ&#132;&#209;           > F8 74 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D1845A71C0, 16 bytes long.
 Data: <&#208;tZ&#132;&#209;           > D0 74 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D1845A72B0, 16 bytes long.
 Data: <&#168;tZ&#132;&#209;           > A8 74 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D1845A6720, 16 bytes long.
 Data: < tZ&#132;&#209;           > 80 74 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D1845A6DB0, 16 bytes long.
 Data: <&#224;^Z&#132;&#209;           > E0 5E 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D1845A5EE0, 40 bytes long.
 Data: <&#176;mZ&#132;&#209;   p{6&#134;&#209;   > B0 6D 5A 84 D1 02 00 00 70 7B 36 86 D1 02 00 00 
{260} normal block at 0x000002D1845A65E0, 16 bytes long.
 Data: <`tZ&#132;&#209;           > 60 74 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D1845A6590, 16 bytes long.
 Data: <8tZ&#132;&#209;           > 38 74 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D1845A0600, 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 0x000002D1845A64A0, 16 bytes long.
 Data: < tZ&#132;&#209;           > 10 74 5A 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002D1845A7410, 992 bytes long.
 Data: <&#160;dZ&#132;&#209;     Z&#132;&#209;   > A0 64 5A 84 D1 02 00 00 00 06 5A 84 D1 02 00 00 
{92} normal block at 0x000002D1845A0780, 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 0x000002D18459F1E0, 16 bytes long.
 Data: < &#240;X&#132;&#209;           > 20 F0 58 84 D1 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002D18458F020, 40 bytes long.
 Data: <&#224;&#241;Y&#132;&#209;     Z&#132;&#209;   > E0 F1 59 84 D1 02 00 00 80 07 5A 84 D1 02 00 00 
{69} normal block at 0x000002D18459F190, 16 bytes long.
 Data: < &#234;&#130;&#134;&#247;           > 80 EA 82 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D18459EC40, 16 bytes long.
 Data: <@&#233;&#130;&#134;&#247;           > 40 E9 82 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D18459EBF0, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 7F 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D18459F820, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 7F 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D18459EBA0, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 7F 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D18459ECE0, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 7F 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D18459F500, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 7F 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D18459EA60, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 7F 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D18459F550, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 7F 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D18459F320, 16 bytes long.
 Data: < &#192;}&#134;&#247;           > 18 C0 7D 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra