Task 38678630

Name test_778-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND9922_0
Workunit 31620442
Created 26 Oct 2026, 18:00:33 UTC
Sent 26 Oct 2026, 18:00:42 UTC
Report deadline 31 Oct 2026, 18:00:42 UTC
Received 26 Oct 2026, 19:39:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654846
Run time 48 min 52 sec
CPU time 42 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.12 MB
Peak swap size 3.07 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:50:22 (5496): wrapper (7.9.26016): starting
20:50:22 (5496): 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
20:50:24 (5496): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:50:24 (5496): 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\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 'D:\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
21:37:48 (5496): C:/Windows/system32/cmd.exe exited; CPU time 2532.937500
21:37:48 (5496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 31830651 bytes.
Dumping objects ->
{3835253} normal block at 0x0000028E47F773B0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x0000028E47F776C0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000028E47F77C00, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x0000028E4643B7B0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000028E4643B740, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x0000028E47F1BF80, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x0000028E4649A1D0, 160 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) : {3835164} normal block at 0x0000028E464366C0, 8 bytes long.
 Data: <  AF&#142;   > 00 00 41 46 8E 02 00 00 
{3834552} normal block at 0x0000028E4649A8D0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000028E46437250, 8 bytes long.
 Data: < &#201;IF&#142;   > 10 C9 49 46 8E 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000028E464403C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028E46425D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000028E46441C20, 16 bytes long.
 Data: < :DF&#142;           > 08 3A 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028E46441D60, 16 bytes long.
 Data: <&#224;9DF&#142;           > E0 39 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028E4643CB40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000028E46441BD0, 16 bytes long.
 Data: <&#184;9DF&#142;           > B8 39 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028E46441A90, 16 bytes long.
 Data: < 9DF&#142;           > 90 39 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028E464414F0, 16 bytes long.
 Data: <h9DF&#142;           > 68 39 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028E464419A0, 16 bytes long.
 Data: <@9DF&#142;           > 40 39 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028E4643B900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000028E46441B80, 16 bytes long.
 Data: <&#184;\BF&#142;           > B8 5C 42 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028E4643D4A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000028E46441630, 16 bytes long.
 Data: < \BF&#142;           > 90 5C 42 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028E46441A40, 16 bytes long.
 Data: <h\BF&#142;           > 68 5C 42 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028E46441540, 16 bytes long.
 Data: <@\BF&#142;           > 40 5C 42 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028E46441E00, 16 bytes long.
 Data: < \BF&#142;           > 18 5C 42 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028E464419F0, 16 bytes long.
 Data: <&#240;[BF&#142;           > F0 5B 42 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028E46441AE0, 16 bytes long.
 Data: <&#200;[BF&#142;           > C8 5B 42 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028E4643CE40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000028E46442120, 16 bytes long.
 Data: <&#160;[BF&#142;           > A0 5B 42 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028E46425BA0, 320 bytes long.
 Data: < !DF&#142;   @&#206;CF&#142;   > 20 21 44 46 8E 02 00 00 40 CE 43 46 8E 02 00 00 
{267} normal block at 0x0000028E464414A0, 16 bytes long.
 Data: < 9DF&#142;           > 20 39 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028E46441EF0, 16 bytes long.
 Data: <&#248;8DF&#142;           > F8 38 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028E4643D800, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000028E464421C0, 16 bytes long.
 Data: <&#208;8DF&#142;           > D0 38 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028E4643D320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000028E464418B0, 16 bytes long.
 Data: < 8DF&#142;           > 18 38 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028E46441950, 16 bytes long.
 Data: <&#240;7DF&#142;           > F0 37 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028E46441860, 16 bytes long.
 Data: <&#200;7DF&#142;           > C8 37 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028E46441770, 16 bytes long.
 Data: <&#160;7DF&#142;           > A0 37 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028E46441450, 16 bytes long.
 Data: <x7DF&#142;           > 78 37 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028E46441400, 16 bytes long.
 Data: <P7DF&#142;           > 50 37 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028E46441360, 16 bytes long.
 Data: <&#208;&#182;CF&#142;           > D0 B6 43 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000028E4643B6D0, 40 bytes long.
 Data: <` DF&#142;    &#191;&#241;G&#142;   > 60 13 44 46 8E 02 00 00 80 BF F1 47 8E 02 00 00 
{253} normal block at 0x0000028E46441720, 16 bytes long.
 Data: <07DF&#142;           > 30 37 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000028E46441EA0, 16 bytes long.
 Data: < 7DF&#142;           > 08 37 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000028E4643CAE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000028E46441590, 16 bytes long.
 Data: <&#224;6DF&#142;           > E0 36 44 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000028E464436E0, 992 bytes long.
 Data: <  DF&#142;   &#224;&#202;CF&#142;   > 90 15 44 46 8E 02 00 00 E0 CA 43 46 8E 02 00 00 
{85} normal block at 0x0000028E4643D680, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000028E46436F30, 16 bytes long.
 Data: <p&#178;CF&#142;           > 70 B2 43 46 8E 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000028E4643B270, 40 bytes long.
 Data: <0oCF&#142;    &#214;CF&#142;   > 30 6F 43 46 8E 02 00 00 80 D6 43 46 8E 02 00 00 
{62} normal block at 0x0000028E464368A0, 16 bytes long.
 Data: < &#234; &#237;&#247;           > 80 EA 01 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028E46436580, 16 bytes long.
 Data: <@&#233; &#237;&#247;           > 40 E9 01 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028E46436940, 16 bytes long.
 Data: <&#248;W&#254;&#236;&#247;           > F8 57 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028E46436A30, 16 bytes long.
 Data: <&#216;W&#254;&#236;&#247;           > D8 57 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028E464368F0, 16 bytes long.
 Data: <P &#254;&#236;&#247;           > 50 04 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028E464373E0, 16 bytes long.
 Data: <0 &#254;&#236;&#247;           > 30 04 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028E464371B0, 16 bytes long.
 Data: <&#224; &#254;&#236;&#247;           > E0 02 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000028E46436AD0, 16 bytes long.
 Data: <  &#254;&#236;&#247;           > 10 04 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000028E46437200, 16 bytes long.
 Data: <p &#254;&#236;&#247;           > 70 04 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000028E46436850, 16 bytes long.
 Data: < &#192;&#252;&#236;&#247;           > 18 C0 FC EC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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