Task 38669605

Name test_202-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND7171_0
Workunit 31611929
Created 25 Oct 2026, 15:04:02 UTC
Sent 25 Oct 2026, 15:04:05 UTC
Report deadline 30 Oct 2026, 15:04:05 UTC
Received 25 Oct 2026, 16:26:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609406
Run time 1 hours 4 min 35 sec
CPU time 1 hours 1 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,072.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.80 MB
Peak swap size 9.75 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:23:17 (33160): wrapper (7.9.26016): starting
08:23:17 (33160): 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
08:23:18 (33160): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:23:18 (33160): 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
09:25:48 (33160): C:/Windows/system32/cmd.exe exited; CPU time 3677.968750
09:25:48 (33160): 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: 74310775 bytes.
Dumping objects ->
{3835195} normal block at 0x0000023A77FC04C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000023A77FC0DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000023A77FC0530, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000023A77F74630, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000023A77F74D30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x0000023A79D86D00, 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) : {3835107} normal block at 0x0000023A77F6F5F0, 8 bytes long.
 Data: <  Jx:   > 00 00 4A 78 3A 02 00 00 
{3833957} normal block at 0x0000023A77F6F2D0, 8 bytes long.
 Data: <&#240;8&#222;y:   > F0 38 DE 79 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023A77F71250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023A77F66160, 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 0x0000023A77F75D10, 16 bytes long.
 Data: <&#200;V&#247;w:           > C8 56 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A77F75C70, 16 bytes long.
 Data: <&#160;V&#247;w:           > A0 56 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023A77F70480, 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 0x0000023A77F76620, 16 bytes long.
 Data: <xV&#247;w:           > 78 56 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023A77F75F40, 16 bytes long.
 Data: <PV&#247;w:           > 50 56 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A77F76760, 16 bytes long.
 Data: <(V&#247;w:           > 28 56 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A77F76490, 16 bytes long.
 Data: < V&#247;w:           > 00 56 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023A77F74780, 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 0x0000023A77F75EA0, 16 bytes long.
 Data: <&#232; &#246;w:           > E8 8F F6 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A77F6F940, 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 0x0000023A77F76120, 16 bytes long.
 Data: <&#192; &#246;w:           > C0 8F F6 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A77F764E0, 16 bytes long.
 Data: <  &#246;w:           > 98 8F F6 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A77F75EF0, 16 bytes long.
 Data: <p &#246;w:           > 70 8F F6 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A77F76350, 16 bytes long.
 Data: <H &#246;w:           > 48 8F F6 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A77F75A90, 16 bytes long.
 Data: <  &#246;w:           > 20 8F F6 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023A77F760D0, 16 bytes long.
 Data: <&#248;&#142;&#246;w:           > F8 8E F6 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A77F70420, 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 0x0000023A77F76030, 16 bytes long.
 Data: <&#208;&#142;&#246;w:           > D0 8E F6 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023A77F68ED0, 320 bytes long.
 Data: <0`&#247;w:     &#247;w:   > 30 60 F7 77 3A 02 00 00 20 04 F7 77 3A 02 00 00 
{274} normal block at 0x0000023A77F766C0, 16 bytes long.
 Data: <&#224;U&#247;w:           > E0 55 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023A77F76080, 16 bytes long.
 Data: <&#184;U&#247;w:           > B8 55 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A77F6FDC0, 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 0x0000023A77F75E00, 16 bytes long.
 Data: < U&#247;w:           > 90 55 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A77F701E0, 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 0x0000023A77F75A40, 16 bytes long.
 Data: <&#216;T&#247;w:           > D8 54 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A77F76440, 16 bytes long.
 Data: <&#176;T&#247;w:           > B0 54 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023A77F75D60, 16 bytes long.
 Data: < T&#247;w:           > 88 54 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A77F75BD0, 16 bytes long.
 Data: <`T&#247;w:           > 60 54 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A77F76300, 16 bytes long.
 Data: <8T&#247;w:           > 38 54 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023A77F6ED80, 16 bytes long.
 Data: < T&#247;w:           > 10 54 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A77F6ED30, 16 bytes long.
 Data: <&#240;G&#247;w:           > F0 47 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023A77F747F0, 40 bytes long.
 Data: <0&#237;&#246;w:    m&#216;y:   > 30 ED F6 77 3A 02 00 00 00 6D D8 79 3A 02 00 00 
{260} normal block at 0x0000023A77F6EBF0, 16 bytes long.
 Data: <&#240;S&#247;w:           > F0 53 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023A77F6ECE0, 16 bytes long.
 Data: <&#200;S&#247;w:           > C8 53 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023A77F70180, 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 0x0000023A77F6EAB0, 16 bytes long.
 Data: <&#160;S&#247;w:           > A0 53 F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023A77F753A0, 992 bytes long.
 Data: <&#176;&#234;&#246;w:     &#247;w:   > B0 EA F6 77 3A 02 00 00 80 01 F7 77 3A 02 00 00 
{92} normal block at 0x0000023A77F6FD60, 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 0x0000023A77F6F190, 16 bytes long.
 Data: <pK&#247;w:           > 70 4B F7 77 3A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023A77F74B70, 40 bytes long.
 Data: < &#241;&#246;w:   `&#253;&#246;w:   > 90 F1 F6 77 3A 02 00 00 60 FD F6 77 3A 02 00 00 
{69} normal block at 0x0000023A77F6EF10, 16 bytes long.
 Data: < &#234;{&#199;&#247;           > 80 EA 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023A77F6EE20, 16 bytes long.
 Data: <@&#233;{&#199;&#247;           > 40 E9 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023A77F6F280, 16 bytes long.
 Data: <&#248;Wx&#199;&#247;           > F8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023A77F6E6F0, 16 bytes long.
 Data: <&#216;Wx&#199;&#247;           > D8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023A77F6F1E0, 16 bytes long.
 Data: <P x&#199;&#247;           > 50 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023A77F6F230, 16 bytes long.
 Data: <0 x&#199;&#247;           > 30 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023A77F6F0A0, 16 bytes long.
 Data: <&#224; x&#199;&#247;           > E0 02 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023A77F6E9C0, 16 bytes long.
 Data: <  x&#199;&#247;           > 10 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023A77F6EDD0, 16 bytes long.
 Data: <p x&#199;&#247;           > 70 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023A77F6E970, 16 bytes long.
 Data: < &#192;v&#199;&#247;           > 18 C0 76 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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