Task 38688658

Name test_923-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND5800_0
Workunit 31629988
Created 28 Oct 2026, 15:23:08 UTC
Sent 28 Oct 2026, 15:23:13 UTC
Report deadline 2 Nov 2026, 15:23:13 UTC
Received 28 Oct 2026, 20:46:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 1 hours 47 min 19 sec
CPU time 1 hours 43 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,238.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.15 MB
Peak swap size 6.72 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:01:46 (11688): wrapper (7.9.26016): starting
15:01:46 (11688): 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
15:01:49 (11688): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:01:49 (11688): 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\9\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\9\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
16:46:20 (11688): C:/Windows/system32/cmd.exe exited; CPU time 6231.546875
16:46:20 (11688): 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: 77892425 bytes.
Dumping objects ->
{3835209} normal block at 0x0000021BCD417BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000021BCD417AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000021BCD4178C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x0000021BCD417380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000021BCD417540, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x0000021BCF095960, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835123} normal block at 0x0000021BCF0AD1A0, 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) : {3835120} normal block at 0x0000021BCD3E68E0, 8 bytes long.
 Data: <  &#244;&#206;    > 00 00 F4 CE 1B 02 00 00 
{3834523} normal block at 0x0000021BCF0ACAC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000021BCD3E6F70, 8 bytes long.
 Data: <P  &#207;    > 50 13 12 CF 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021BCD3F2A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021BCD3DB730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000021BCD3F3BB0, 16 bytes long.
 Data: <(K?&#205;            > 28 4B 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021BCD3F3AC0, 16 bytes long.
 Data: < K?&#205;            > 00 4B 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021BCD3ECC70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000021BCD3F3B10, 16 bytes long.
 Data: <&#216;J?&#205;            > D8 4A 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021BCD3F3890, 16 bytes long.
 Data: <&#176;J?&#205;            > B0 4A 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021BCD3F3CA0, 16 bytes long.
 Data: < J?&#205;            > 88 4A 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021BCD3F3D40, 16 bytes long.
 Data: <`J?&#205;            > 60 4A 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021BCD3EB410, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000021BCD3F4330, 16 bytes long.
 Data: <(&#192;>&#205;            > 28 C0 3E CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021BCD3EC970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000021BCD3F4740, 16 bytes long.
 Data: < &#192;>&#205;            > 00 C0 3E CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021BCD3F44C0, 16 bytes long.
 Data: <&#216;&#191;>&#205;            > D8 BF 3E CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021BCD3F42E0, 16 bytes long.
 Data: <&#176;&#191;>&#205;            > B0 BF 3E CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021BCD3F46F0, 16 bytes long.
 Data: < &#191;>&#205;            > 88 BF 3E CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021BCD3F46A0, 16 bytes long.
 Data: <`&#191;>&#205;            > 60 BF 3E CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021BCD3F4650, 16 bytes long.
 Data: <8&#191;>&#205;            > 38 BF 3E CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021BCD3EC490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000021BCD3F3A70, 16 bytes long.
 Data: < &#191;>&#205;            > 10 BF 3E CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021BCD3EBF10, 320 bytes long.
 Data: <p:?&#205;     &#196;>&#205;    > 70 3A 3F CD 1B 02 00 00 90 C4 3E CD 1B 02 00 00 
{268} normal block at 0x0000021BCD3F4380, 16 bytes long.
 Data: <@J?&#205;            > 40 4A 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021BCD3F3A20, 16 bytes long.
 Data: < J?&#205;            > 18 4A 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021BCD3EC370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000021BCD3F4470, 16 bytes long.
 Data: <&#240;I?&#205;            > F0 49 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021BCD3EC5B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000021BCD3F3980, 16 bytes long.
 Data: <8I?&#205;            > 38 49 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021BCD3F3F20, 16 bytes long.
 Data: < I?&#205;            > 10 49 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021BCD3F3DE0, 16 bytes long.
 Data: <&#232;H?&#205;            > E8 48 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021BCD3F3840, 16 bytes long.
 Data: <&#192;H?&#205;            > C0 48 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021BCD3F4600, 16 bytes long.
 Data: < H?&#205;            > 98 48 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021BCD3F45B0, 16 bytes long.
 Data: <pH?&#205;            > 70 48 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021BCD3F3B60, 16 bytes long.
 Data: <&#192;&#178;>&#205;            > C0 B2 3E CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021BCD3EB2C0, 40 bytes long.
 Data: <`;?&#205;    `Y	&#207;    > 60 3B 3F CD 1B 02 00 00 60 59 09 CF 1B 02 00 00 
{254} normal block at 0x0000021BCD3F3C00, 16 bytes long.
 Data: <PH?&#205;            > 50 48 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021BCD3F3930, 16 bytes long.
 Data: <(H?&#205;            > 28 48 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021BCD3EC310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000021BCD3F39D0, 16 bytes long.
 Data: < H?&#205;            > 00 48 3F CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021BCD3F4800, 992 bytes long.
 Data: <&#208;9?&#205;     &#195;>&#205;    > D0 39 3F CD 1B 02 00 00 10 C3 3E CD 1B 02 00 00 
{86} normal block at 0x0000021BCD3ED030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000021BCD3E6160, 16 bytes long.
 Data: < &#176;>&#205;            > 20 B0 3E CD 1B 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000021BCD3EB020, 40 bytes long.
 Data: <`a>&#205;    0&#208;>&#205;    > 60 61 3E CD 1B 02 00 00 30 D0 3E CD 1B 02 00 00 
{63} normal block at 0x0000021BCD3E6570, 16 bytes long.
 Data: < &#234;h&#188;&#246;           > 80 EA 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021BCD3E6700, 16 bytes long.
 Data: <@&#233;h&#188;&#246;           > 40 E9 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021BCD3E7010, 16 bytes long.
 Data: <&#248;We&#188;&#246;           > F8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021BCD3E6660, 16 bytes long.
 Data: <&#216;We&#188;&#246;           > D8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021BCD3E67A0, 16 bytes long.
 Data: <P e&#188;&#246;           > 50 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021BCD3E7060, 16 bytes long.
 Data: <0 e&#188;&#246;           > 30 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021BCD3E6890, 16 bytes long.
 Data: <&#224; e&#188;&#246;           > E0 02 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021BCD3E6840, 16 bytes long.
 Data: <  e&#188;&#246;           > 10 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021BCD3E70B0, 16 bytes long.
 Data: <p e&#188;&#246;           > 70 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000021BCD3E6BB0, 16 bytes long.
 Data: < &#192;c&#188;&#246;           > 18 C0 63 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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