Task 38676446

Name test_257-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND3669_0
Workunit 31618361
Created 26 Oct 2026, 11:22:02 UTC
Sent 26 Oct 2026, 11:22:06 UTC
Report deadline 31 Oct 2026, 11:22:06 UTC
Received 26 Oct 2026, 12:30:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654844
Run time 34 min 18 sec
CPU time 30 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.87 MB
Peak swap size 2.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:56:07 (3396): wrapper (7.9.26016): starting
13:56:07 (3396): 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
13:56:09 (3396): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:56:09 (3396): 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 'G:\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 'G:\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
14:28:41 (3396): C:/Windows/system32/cmd.exe exited; CPU time 1834.859375
14:28:41 (3396): 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: 22986537 bytes.
Dumping objects ->
{3835451} normal block at 0x000002A2A57E5EA0, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x000002A2A57E55E0, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x000002A2A57E5CE0, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x000002A2A57E6300, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x000002A2A57E6290, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x000002A2A73550D0, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x000002A2A73B0F30, 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) : {3835362} normal block at 0x000002A2A57B6DC0, 8 bytes long.
 Data: <  y&#165;&#162;   > 00 00 79 A5 A2 02 00 00 
{3834641} normal block at 0x000002A2A73B0C90, 160 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 0x000002A2A57B6280, 8 bytes long.
 Data: <@ >&#167;&#162;   > 40 16 3E A7 A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002A2A57BFD50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A2A57A5AE0, 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 0x000002A2A57C0B60, 16 bytes long.
 Data: <X2|&#165;&#162;           > 58 32 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A2A57C1240, 16 bytes long.
 Data: <02|&#165;&#162;           > 30 32 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A2A57BCA40, 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 0x000002A2A57C16A0, 16 bytes long.
 Data: < 2|&#165;&#162;           > 08 32 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A2A57C0FC0, 16 bytes long.
 Data: <&#224;1|&#165;&#162;           > E0 31 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A2A57C0C50, 16 bytes long.
 Data: <&#184;1|&#165;&#162;           > B8 31 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A2A57C1880, 16 bytes long.
 Data: < 1|&#165;&#162;           > 90 31 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A2A57BB020, 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 0x000002A2A57C1A60, 16 bytes long.
 Data: <xZz&#165;&#162;           > 78 5A 7A A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A2A57BC740, 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 0x000002A2A57C19C0, 16 bytes long.
 Data: <PZz&#165;&#162;           > 50 5A 7A A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A2A57C1330, 16 bytes long.
 Data: <(Zz&#165;&#162;           > 28 5A 7A A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A2A57C1AB0, 16 bytes long.
 Data: < Zz&#165;&#162;           > 00 5A 7A A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A2A57C0DE0, 16 bytes long.
 Data: <&#216;Yz&#165;&#162;           > D8 59 7A A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A2A57C0ED0, 16 bytes long.
 Data: <&#176;Yz&#165;&#162;           > B0 59 7A A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A2A57C1010, 16 bytes long.
 Data: < Yz&#165;&#162;           > 88 59 7A A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A2A57BC680, 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 0x000002A2A57C1740, 16 bytes long.
 Data: <`Yz&#165;&#162;           > 60 59 7A A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A2A57A5960, 320 bytes long.
 Data: <@ |&#165;&#162;    &#198;{&#165;&#162;   > 40 17 7C A5 A2 02 00 00 80 C6 7B A5 A2 02 00 00 
{268} normal block at 0x000002A2A57C0C00, 16 bytes long.
 Data: <p1|&#165;&#162;           > 70 31 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A2A57C1150, 16 bytes long.
 Data: <H1|&#165;&#162;           > 48 31 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A2A57BC620, 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 0x000002A2A57C1970, 16 bytes long.
 Data: < 1|&#165;&#162;           > 20 31 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A2A57BC800, 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 0x000002A2A57C1600, 16 bytes long.
 Data: <h0|&#165;&#162;           > 68 30 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A2A57C0D40, 16 bytes long.
 Data: <@0|&#165;&#162;           > 40 30 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A2A57C0BB0, 16 bytes long.
 Data: < 0|&#165;&#162;           > 18 30 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A2A57C1A10, 16 bytes long.
 Data: <&#240;/|&#165;&#162;           > F0 2F 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A2A57C0CA0, 16 bytes long.
 Data: <&#200;/|&#165;&#162;           > C8 2F 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A2A57C11A0, 16 bytes long.
 Data: <&#160;/|&#165;&#162;           > A0 2F 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A2A57C16F0, 16 bytes long.
 Data: < &#176;{&#165;&#162;           > 90 B0 7B A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A2A57BB090, 40 bytes long.
 Data: <&#240; |&#165;&#162;   &#208;P5&#167;&#162;   > F0 16 7C A5 A2 02 00 00 D0 50 35 A7 A2 02 00 00 
{254} normal block at 0x000002A2A57C11F0, 16 bytes long.
 Data: < /|&#165;&#162;           > 80 2F 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002A2A57C13D0, 16 bytes long.
 Data: <X/|&#165;&#162;           > 58 2F 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A2A57BC500, 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 0x000002A2A57C0E80, 16 bytes long.
 Data: <0/|&#165;&#162;           > 30 2F 7C A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002A2A57C2F30, 992 bytes long.
 Data: <  |&#165;&#162;    &#197;{&#165;&#162;   > 80 0E 7C A5 A2 02 00 00 00 C5 7B A5 A2 02 00 00 
{86} normal block at 0x000002A2A57BC2C0, 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 0x000002A2A57B6D70, 16 bytes long.
 Data: <  {&#165;&#162;           > 80 B4 7B A5 A2 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002A2A57BB480, 40 bytes long.
 Data: <pm{&#165;&#162;   &#192;&#194;{&#165;&#162;   > 70 6D 7B A5 A2 02 00 00 C0 C2 7B A5 A2 02 00 00 
{63} normal block at 0x000002A2A57B6CD0, 16 bytes long.
 Data: < &#234;"&#209;&#246;           > 80 EA 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A2A57B6960, 16 bytes long.
 Data: <@&#233;"&#209;&#246;           > 40 E9 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A2A57B6820, 16 bytes long.
 Data: <&#248;W &#209;&#246;           > F8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A2A57B65F0, 16 bytes long.
 Data: <&#216;W &#209;&#246;           > D8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A2A57B6190, 16 bytes long.
 Data: <P  &#209;&#246;           > 50 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A2A57B6640, 16 bytes long.
 Data: <0  &#209;&#246;           > 30 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A2A57B6460, 16 bytes long.
 Data: <&#224;  &#209;&#246;           > E0 02 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A2A57B6F00, 16 bytes long.
 Data: <   &#209;&#246;           > 10 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002A2A57B65A0, 16 bytes long.
 Data: <p  &#209;&#246;           > 70 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002A2A57B6B40, 16 bytes long.
 Data: < &#192; &#209;&#246;           > 18 C0 1D D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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