Task 38674350

Name test_982-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND6536_0
Workunit 31616393
Created 26 Oct 2026, 5:03:01 UTC
Sent 26 Oct 2026, 5:03:05 UTC
Report deadline 31 Oct 2026, 5:03:05 UTC
Received 26 Oct 2026, 5:25:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602597
Run time 22 min 23 sec
CPU time 16 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,001.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.57 MB
Peak swap size 8.51 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:04:11 (117456): wrapper (7.9.26016): starting
22:04:11 (117456): 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
22:04:12 (117456): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:04:12 (117456): 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\17\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\17\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
22:25:37 (117456): C:/Windows/system32/cmd.exe exited; CPU time 978.437500
22:25:37 (117456): 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: 28941895 bytes.
Dumping objects ->
{3835198} normal block at 0x0000020F52920E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000020F52920990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000020F529207D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835165} normal block at 0x0000020F529215D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000020F52921560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835123} normal block at 0x0000020F529CC2B0, 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) : {3835110} normal block at 0x0000020F50E1AE90, 8 bytes long.
 Data: <  nR    > 00 00 6E 52 0F 02 00 00 
{3833959} normal block at 0x0000020F50E1AAD0, 8 bytes long.
 Data: <&#176;&#195;&#224;P    > B0 C3 E0 50 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020F50E0FE10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020F50E0BFB0, 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 0x0000020F50E234F0, 16 bytes long.
 Data: < C&#226;P            > 18 43 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020F50E22DC0, 16 bytes long.
 Data: <&#240;B&#226;P            > F0 42 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020F50E1D740, 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 0x0000020F50E22D70, 16 bytes long.
 Data: <&#200;B&#226;P            > C8 42 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020F50E235E0, 16 bytes long.
 Data: <&#160;B&#226;P            > A0 42 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020F50E23130, 16 bytes long.
 Data: <xB&#226;P            > 78 42 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020F50E23A90, 16 bytes long.
 Data: <PB&#226;P            > 50 42 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F50E1EE10, 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 0x0000020F50E234A0, 16 bytes long.
 Data: <h&#223;&#224;P            > 68 DF E0 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020F50E1D6E0, 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 0x0000020F50E22E60, 16 bytes long.
 Data: <@&#223;&#224;P            > 40 DF E0 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020F50E23270, 16 bytes long.
 Data: < &#223;&#224;P            > 18 DF E0 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020F50E22D20, 16 bytes long.
 Data: <&#240;&#222;&#224;P            > F0 DE E0 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F50E23590, 16 bytes long.
 Data: <&#200;&#222;&#224;P            > C8 DE E0 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F50E23810, 16 bytes long.
 Data: <&#160;&#222;&#224;P            > A0 DE E0 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020F50E22C80, 16 bytes long.
 Data: <x&#222;&#224;P            > 78 DE E0 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F50E1D5C0, 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 0x0000020F50E237C0, 16 bytes long.
 Data: <P&#222;&#224;P            > 50 DE E0 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020F50E0DE50, 320 bytes long.
 Data: <&#192;7&#226;P    &#192;&#213;&#225;P    > C0 37 E2 50 0F 02 00 00 C0 D5 E1 50 0F 02 00 00 
{275} normal block at 0x0000020F50E23450, 16 bytes long.
 Data: <0B&#226;P            > 30 42 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020F50E23400, 16 bytes long.
 Data: < B&#226;P            > 08 42 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020F50E1D980, 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 0x0000020F50E23040, 16 bytes long.
 Data: <&#224;A&#226;P            > E0 41 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020F50E1D860, 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 0x0000020F50E23A40, 16 bytes long.
 Data: <(A&#226;P            > 28 41 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020F50E23770, 16 bytes long.
 Data: < A&#226;P            > 00 41 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020F50E239F0, 16 bytes long.
 Data: <&#216;@&#226;P            > D8 40 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F50E23950, 16 bytes long.
 Data: <&#176;@&#226;P            > B0 40 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020F50E230E0, 16 bytes long.
 Data: < @&#226;P            > 88 40 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F50E23AE0, 16 bytes long.
 Data: <`@&#226;P            > 60 40 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020F50E233B0, 16 bytes long.
 Data: <&#208;&#239;&#225;P            > D0 EF E1 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020F50E1EFD0, 40 bytes long.
 Data: <&#176;3&#226;P    &#176;&#194;&#156;R    > B0 33 E2 50 0F 02 00 00 B0 C2 9C 52 0F 02 00 00 
{261} normal block at 0x0000020F50E22C30, 16 bytes long.
 Data: <@@&#226;P            > 40 40 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020F50E23360, 16 bytes long.
 Data: < @&#226;P            > 18 40 E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020F50E1D8C0, 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 0x0000020F50E22CD0, 16 bytes long.
 Data: <&#240;?&#226;P            > F0 3F E2 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020F50E23FF0, 992 bytes long.
 Data: <&#208;,&#226;P    &#192;&#216;&#225;P    > D0 2C E2 50 0F 02 00 00 C0 D8 E1 50 0F 02 00 00 
{93} normal block at 0x0000020F50E1CDE0, 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 0x0000020F50E1B020, 16 bytes long.
 Data: <P&#236;&#225;P            > 50 EC E1 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020F50E1EC50, 40 bytes long.
 Data: < &#176;&#225;P    &#224;&#205;&#225;P    > 20 B0 E1 50 0F 02 00 00 E0 CD E1 50 0F 02 00 00 
{70} normal block at 0x0000020F50E1AF30, 16 bytes long.
 Data: < &#234;	w&#246;           > 80 EA 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020F50E1B660, 16 bytes long.
 Data: <@&#233;	w&#246;           > 40 E9 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020F50E1AEE0, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020F50E1AD00, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F50E1B4D0, 16 bytes long.
 Data: <P  w&#246;           > 50 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020F50E1B160, 16 bytes long.
 Data: <0  w&#246;           > 30 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020F50E1B110, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F50E1AE40, 16 bytes long.
 Data: <   w&#246;           > 10 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020F50E1ABC0, 16 bytes long.
 Data: <p  w&#246;           > 70 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020F50E1B7A0, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 04 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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