Task 38686371

Name test_454-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND9391_0
Workunit 31627805
Created 28 Oct 2026, 2:10:35 UTC
Sent 28 Oct 2026, 2:10:36 UTC
Report deadline 2 Nov 2026, 2:10:36 UTC
Received 28 Oct 2026, 6:12:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651581
Run time 2 hours 11 min 55 sec
CPU time 1 hours 57 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.63 MB
Peak swap size 5.18 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:01:36 (22740): wrapper (7.9.26016): starting
05:01:36 (22740): 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
05:01:38 (22740): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:01:38 (22740): 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\4\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\4\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
07:11:26 (22740): C:/Windows/system32/cmd.exe exited; CPU time 7043.093750
07:11:26 (22740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 141615985 bytes.
Dumping objects ->
{3835364} normal block at 0x000002060E890C90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000002060E890590, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x000002060E891010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x000002060E890830, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000002060CAEE540, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x000002060E7FE3D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000002060E818160, 102 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) : {3835275} normal block at 0x000002060CABA590, 8 bytes long.
 Data: <        > 00 00 FF 0C 06 02 00 00 
{3834617} normal block at 0x000002060E818840, 102 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 0x000002060CAB9EB0, 8 bytes long.
 Data: <&#224; &#134;     > E0 0B 86 0E 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002060CA7D0B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002060CA76980, 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 0x000002060CAEEE00, 16 bytes long.
 Data: <&#200;&#235;&#174;             > C8 EB AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002060CAEF1C0, 16 bytes long.
 Data: <&#160;&#235;&#174;             > A0 EB AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002060CAB8F00, 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 0x000002060CAEF8F0, 16 bytes long.
 Data: <x&#235;&#174;             > 78 EB AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002060CAEF710, 16 bytes long.
 Data: <P&#235;&#174;             > 50 EB AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002060CAEF2B0, 16 bytes long.
 Data: <(&#235;&#174;             > 28 EB AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002060CAEEDB0, 16 bytes long.
 Data: < &#235;&#174;             > 00 EB AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002060CAEE310, 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 0x000002060CAEF6C0, 16 bytes long.
 Data: <&#232;&#241;&#166;             > E8 F1 A6 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002060CAB97A0, 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 0x000002060CAEFC10, 16 bytes long.
 Data: <&#192;&#241;&#166;             > C0 F1 A6 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002060CAEF8A0, 16 bytes long.
 Data: < &#241;&#166;             > 98 F1 A6 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002060CAEF580, 16 bytes long.
 Data: <p&#241;&#166;             > 70 F1 A6 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002060CAEED60, 16 bytes long.
 Data: <H&#241;&#166;             > 48 F1 A6 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002060CAEF170, 16 bytes long.
 Data: < &#241;&#166;             > 20 F1 A6 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002060CAEFA30, 16 bytes long.
 Data: <&#248;&#240;&#166;             > F8 F0 A6 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002060CAB9260, 32 bytes long.
 Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55 
{276} normal block at 0x000002060CAEFC60, 16 bytes long.
 Data: <&#208;&#240;&#166;             > D0 F0 A6 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002060CA6F0D0, 320 bytes long.
 Data: <`&#252;&#174;     `&#146;&#171;     > 60 FC AE 0C 06 02 00 00 60 92 AB 0C 06 02 00 00 
{274} normal block at 0x000002060CAEF5D0, 16 bytes long.
 Data: <&#224;&#234;&#174;             > E0 EA AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002060CAEED10, 16 bytes long.
 Data: <&#184;&#234;&#174;             > B8 EA AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002060CAB9200, 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 0x000002060CAEEEA0, 16 bytes long.
 Data: < &#234;&#174;             > 90 EA AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002060CAB89C0, 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 0x000002060CAEEEF0, 16 bytes long.
 Data: <&#216;&#233;&#174;             > D8 E9 AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002060CAEF530, 16 bytes long.
 Data: <&#176;&#233;&#174;             > B0 E9 AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002060CAEF670, 16 bytes long.
 Data: < &#233;&#174;             > 88 E9 AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002060CAEF620, 16 bytes long.
 Data: <`&#233;&#174;             > 60 E9 AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002060CAEF4E0, 16 bytes long.
 Data: <8&#233;&#174;             > 38 E9 AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002060CAB9A00, 16 bytes long.
 Data: < &#233;&#174;             > 10 E9 AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002060CABA450, 16 bytes long.
 Data: < &#224;&#174;             > 00 E0 AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002060CAEE000, 40 bytes long.
 Data: <P&#164;&#171;     &#208;&#227;      > 50 A4 AB 0C 06 02 00 00 D0 E3 7F 0E 06 02 00 00 
{260} normal block at 0x000002060CABA270, 16 bytes long.
 Data: <&#240;&#232;&#174;             > F0 E8 AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002060CABA360, 16 bytes long.
 Data: <&#200;&#232;&#174;             > C8 E8 AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002060CAB8C00, 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 0x000002060CABA680, 16 bytes long.
 Data: <&#160;&#232;&#174;             > A0 E8 AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002060CAEE8A0, 992 bytes long.
 Data: < &#166;&#171;      &#140;&#171;     > 80 A6 AB 0C 06 02 00 00 00 8C AB 0C 06 02 00 00 
{92} normal block at 0x000002060CAB9560, 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 0x000002060CAB9FA0, 16 bytes long.
 Data: <&#176;&#222;&#174;             > B0 DE AE 0C 06 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002060CAEDEB0, 40 bytes long.
 Data: <&#160;&#159;&#171;     `&#149;&#171;     > A0 9F AB 0C 06 02 00 00 60 95 AB 0C 06 02 00 00 
{69} normal block at 0x000002060CAB9AA0, 16 bytes long.
 Data: < &#234;&#172;n&#246;           > 80 EA AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002060CAB9F50, 16 bytes long.
 Data: <@&#233;&#172;n&#246;           > 40 E9 AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002060CAB9B40, 16 bytes long.
 Data: <&#248;W&#169;n&#246;           > F8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002060CAB9C80, 16 bytes long.
 Data: <&#216;W&#169;n&#246;           > D8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002060CAB9F00, 16 bytes long.
 Data: <P &#169;n&#246;           > 50 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002060CAB9D70, 16 bytes long.
 Data: <0 &#169;n&#246;           > 30 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002060CAB9AF0, 16 bytes long.
 Data: <&#224; &#169;n&#246;           > E0 02 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002060CAB9E60, 16 bytes long.
 Data: <  &#169;n&#246;           > 10 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002060CABA090, 16 bytes long.
 Data: <p &#169;n&#246;           > 70 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002060CAB9E10, 16 bytes long.
 Data: < &#192;&#167;n&#246;           > 18 C0 A7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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