Task 38689475

Name test_105-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND9917_0
Workunit 31630727
Created 28 Oct 2026, 21:12:15 UTC
Sent 28 Oct 2026, 21:12:19 UTC
Report deadline 2 Nov 2026, 21:12:19 UTC
Received 28 Oct 2026, 21:33:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652862
Run time 18 min 56 sec
CPU time 17 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,075.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.33 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:15:21 (22276): wrapper (7.9.26016): starting
22:15:21 (22276): 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
22:15:22 (22276): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:15:22 (22276): 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\8\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\8\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
22:33:31 (22276): C:/Windows/system32/cmd.exe exited; CPU time 1054.890625
22:33:31 (22276): 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: 20854041 bytes.
Dumping objects ->
{3835578} normal block at 0x000002742D01D810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000002742D01DAB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000002742D01D880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x000002742D01D5E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000002742B304EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x000002742D065400, 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) : {3835490} normal block at 0x000002742B2FDEF0, 8 bytes long.
 Data: <  )+t   > 00 00 29 2B 74 02 00 00 
{3833959} normal block at 0x000002742B2FD590, 8 bytes long.
 Data: < B -t   > 00 42 0C 2D 74 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002742B301510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002742B2F6480, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002742B3063B0, 16 bytes long.
 Data: <xi0+t           > 78 69 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002742B305FF0, 16 bytes long.
 Data: <Pi0+t           > 50 69 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002742B2FF960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002742B3064F0, 16 bytes long.
 Data: <(i0+t           > 28 69 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002742B305B90, 16 bytes long.
 Data: < i0+t           > 00 69 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002742B305730, 16 bytes long.
 Data: <&#216;h0+t           > D8 68 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002742B305AF0, 16 bytes long.
 Data: <&#176;h0+t           > B0 68 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002742B304C40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002742B3064A0, 16 bytes long.
 Data: <&#248;&#231;/+t           > F8 E7 2F 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002742B2FF900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002742B305D20, 16 bytes long.
 Data: <&#208;&#231;/+t           > D0 E7 2F 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002742B305A00, 16 bytes long.
 Data: <&#168;&#231;/+t           > A8 E7 2F 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002742B305C80, 16 bytes long.
 Data: < &#231;/+t           > 80 E7 2F 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002742B305B40, 16 bytes long.
 Data: <X&#231;/+t           > 58 E7 2F 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002742B306310, 16 bytes long.
 Data: <0&#231;/+t           > 30 E7 2F 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002742B305870, 16 bytes long.
 Data: < &#231;/+t           > 08 E7 2F 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002742B2FF8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002742B305FA0, 16 bytes long.
 Data: <&#224;&#230;/+t           > E0 E6 2F 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002742B2FE6E0, 320 bytes long.
 Data: <&#160;_0+t   &#160;&#248;/+t   > A0 5F 30 2B 74 02 00 00 A0 F8 2F 2B 74 02 00 00 
{275} normal block at 0x000002742B306180, 16 bytes long.
 Data: < h0+t           > 90 68 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002742B305CD0, 16 bytes long.
 Data: <hh0+t           > 68 68 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002742B2FF3C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002742B306400, 16 bytes long.
 Data: <@h0+t           > 40 68 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002742B2FEFA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002742B305EB0, 16 bytes long.
 Data: < g0+t           > 88 67 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002742B305820, 16 bytes long.
 Data: <`g0+t           > 60 67 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002742B305AA0, 16 bytes long.
 Data: <8g0+t           > 38 67 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002742B305C30, 16 bytes long.
 Data: < g0+t           > 10 67 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002742B305A50, 16 bytes long.
 Data: <&#232;f0+t           > E8 66 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002742B305F50, 16 bytes long.
 Data: <&#192;f0+t           > C0 66 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002742B305F00, 16 bytes long.
 Data: <&#208;K0+t           > D0 4B 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002742B304BD0, 40 bytes long.
 Data: < _0+t    T -t   > 00 5F 30 2B 74 02 00 00 00 54 06 2D 74 02 00 00 
{261} normal block at 0x000002742B3056E0, 16 bytes long.
 Data: <&#160;f0+t           > A0 66 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002742B306360, 16 bytes long.
 Data: <xf0+t           > 78 66 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002742B2FEDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002742B305DC0, 16 bytes long.
 Data: <Pf0+t           > 50 66 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002742B306650, 992 bytes long.
 Data: <&#192;]0+t   &#192;&#237;/+t   > C0 5D 30 2B 74 02 00 00 C0 ED 2F 2B 74 02 00 00 
{93} normal block at 0x000002742B2FEB80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002742B2FD450, 16 bytes long.
 Data: <&#192;O0+t           > C0 4F 30 2B 74 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002742B304FC0, 40 bytes long.
 Data: <P&#212;/+t    &#235;/+t   > 50 D4 2F 2B 74 02 00 00 80 EB 2F 2B 74 02 00 00 
{70} normal block at 0x000002742B2FD400, 16 bytes long.
 Data: < &#234;&#193;&#175;&#247;           > 80 EA C1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002742B2FDDB0, 16 bytes long.
 Data: <@&#233;&#193;&#175;&#247;           > 40 E9 C1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002742B2FD630, 16 bytes long.
 Data: <&#248;W&#190;&#175;&#247;           > F8 57 BE AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002742B2FDC20, 16 bytes long.
 Data: <&#216;W&#190;&#175;&#247;           > D8 57 BE AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002742B2FDE00, 16 bytes long.
 Data: <P &#190;&#175;&#247;           > 50 04 BE AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002742B2FE0D0, 16 bytes long.
 Data: <0 &#190;&#175;&#247;           > 30 04 BE AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002742B2FDEA0, 16 bytes long.
 Data: <&#224; &#190;&#175;&#247;           > E0 02 BE AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002742B2FD950, 16 bytes long.
 Data: <  &#190;&#175;&#247;           > 10 04 BE AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002742B2FD360, 16 bytes long.
 Data: <p &#190;&#175;&#247;           > 70 04 BE AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002742B2FE080, 16 bytes long.
 Data: < &#192;&#188;&#175;&#247;           > 18 C0 BC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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