Task 38687693

Name test_827-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND2394_0
Workunit 31629076
Created 28 Oct 2026, 9:14:34 UTC
Sent 28 Oct 2026, 9:14:38 UTC
Report deadline 2 Nov 2026, 9:14:38 UTC
Received 28 Oct 2026, 11:35:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 21 min 40 sec
CPU time 1 hours 17 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.30 MB
Peak swap size 12.96 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:15:14 (15180): wrapper (7.9.26016): starting
06:15:14 (15180): 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
06:15:19 (15180): Library/usr/bin/tar.exe exited; CPU time 0.078125
06:15:19 (15180): 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\BOINC2\slots\2\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\BOINC2\slots\2\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
07:35:04 (15180): C:/Windows/system32/cmd.exe exited; CPU time 4634.343750
07:35:04 (15180): 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: 96553173 bytes.
Dumping objects ->
{3835347} normal block at 0x0000015A7DE99E00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x0000015A7DE9A5E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x0000015A7DE9A340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x0000015A7C21BB50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000015A7C21BA70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x0000015A7DE3BC80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000015A7DE9D940, 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) : {3835258} normal block at 0x0000015A7C216D00, 8 bytes long.
 Data: <   |Z   > 00 00 15 7C 5A 01 00 00 
{3834590} normal block at 0x0000015A7DE9D310, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000015A7C217020, 8 bytes long.
 Data: < &#142;&#233;}Z   > 80 8E E9 7D 5A 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000015A7C220700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015A7C205DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000015A7C222460, 16 bytes long.
 Data: < <"|Z           > 08 3C 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015A7C2218D0, 16 bytes long.
 Data: <&#224;;"|Z           > E0 3B 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015A7C21D250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000015A7C222410, 16 bytes long.
 Data: <&#184;;"|Z           > B8 3B 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015A7C221740, 16 bytes long.
 Data: < ;"|Z           > 90 3B 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015A7C2223C0, 16 bytes long.
 Data: <h;"|Z           > 68 3B 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015A7C222370, 16 bytes long.
 Data: <@;"|Z           > 40 3B 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015A7C21BD80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000015A7C221FB0, 16 bytes long.
 Data: <8] |Z           > 38 5D 20 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015A7C21CFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000015A7C222320, 16 bytes long.
 Data: < ] |Z           > 10 5D 20 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015A7C221510, 16 bytes long.
 Data: <&#232;\ |Z           > E8 5C 20 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015A7C2216F0, 16 bytes long.
 Data: <&#192;\ |Z           > C0 5C 20 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015A7C221F10, 16 bytes long.
 Data: < \ |Z           > 98 5C 20 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015A7C221D80, 16 bytes long.
 Data: <p\ |Z           > 70 5C 20 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015A7C2221E0, 16 bytes long.
 Data: <H\ |Z           > 48 5C 20 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015A7C21D550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000015A7C222190, 16 bytes long.
 Data: < \ |Z           > 20 5C 20 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015A7C205C20, 320 bytes long.
 Data: < !"|Z   P&#213;!|Z   > 90 21 22 7C 5A 01 00 00 50 D5 21 7C 5A 01 00 00 
{270} normal block at 0x0000015A7C222280, 16 bytes long.
 Data: < ;"|Z           > 20 3B 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015A7C2216A0, 16 bytes long.
 Data: <&#248;:"|Z           > F8 3A 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015A7C21D3D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000015A7C221A60, 16 bytes long.
 Data: <&#208;:"|Z           > D0 3A 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015A7C21D7F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000015A7C221A10, 16 bytes long.
 Data: < :"|Z           > 18 3A 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015A7C222140, 16 bytes long.
 Data: <&#240;9"|Z           > F0 39 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015A7C221560, 16 bytes long.
 Data: <&#200;9"|Z           > C8 39 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015A7C2220F0, 16 bytes long.
 Data: <&#160;9"|Z           > A0 39 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015A7C221CE0, 16 bytes long.
 Data: <x9"|Z           > 78 39 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015A7C2217E0, 16 bytes long.
 Data: <P9"|Z           > 50 39 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015A7C221F60, 16 bytes long.
 Data: <&#208;&#190;!|Z           > D0 BE 21 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015A7C21BED0, 40 bytes long.
 Data: <` "|Z    &#188;&#227;}Z   > 60 1F 22 7C 5A 01 00 00 80 BC E3 7D 5A 01 00 00 
{256} normal block at 0x0000015A7C221D30, 16 bytes long.
 Data: <09"|Z           > 30 39 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015A7C2220A0, 16 bytes long.
 Data: < 9"|Z           > 08 39 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015A7C21D490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000015A7C2215B0, 16 bytes long.
 Data: <&#224;8"|Z           > E0 38 22 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000015A7C2238E0, 992 bytes long.
 Data: <&#176; "|Z    &#212;!|Z   > B0 15 22 7C 5A 01 00 00 90 D4 21 7C 5A 01 00 00 
{88} normal block at 0x0000015A7C21D970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000015A7C217070, 16 bytes long.
 Data: < &#189;!|Z           > 10 BD 21 7C 5A 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000015A7C21BD10, 40 bytes long.
 Data: <pp!|Z   p&#217;!|Z   > 70 70 21 7C 5A 01 00 00 70 D9 21 7C 5A 01 00 00 
{65} normal block at 0x0000015A7C217520, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015A7C217480, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015A7C216A30, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015A7C2174D0, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015A7C216670, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015A7C216C10, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015A7C2173E0, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015A7C216710, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015A7C2172A0, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000015A7C216F80, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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