Task 38649481

Name test_733-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND2542_0
Workunit 31594115
Created 23 Oct 2026, 21:26:54 UTC
Sent 23 Oct 2026, 21:46:32 UTC
Report deadline 28 Oct 2026, 21:46:32 UTC
Received 23 Oct 2026, 23:45:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611806
Run time 51 min 7 sec
CPU time 47 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,030.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.30 MB
Peak swap size 5.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:55:31 (20576): wrapper (7.9.26016): starting
17:55:31 (20576): 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
17:55:32 (20576): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:55:32 (20576): 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\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\BOINC\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
18:45:21 (20576): C:/Windows/system32/cmd.exe exited; CPU time 2872.843750
18:45:21 (20576): 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: 52431497 bytes.
Dumping objects ->
{3835229} normal block at 0x000001B272D0D5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001B2710E4D00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001B2710E4C20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x000001B2710E5160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001B2710E4E50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x000001B272D5A5E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x000001B272D6F160, 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) : {3835140} normal block at 0x000001B2710DE0F0, 8 bytes long.
 Data: <  Tq&#178;   > 00 00 54 71 B2 01 00 00 
{3834541} normal block at 0x000001B272D6F6E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001B2710DD470, 8 bytes long.
 Data: < &#218; q&#178;   > 00 DA 0C 71 B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B2710E1590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B2710CF460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001B2710E5F00, 16 bytes long.
 Data: <&#200;i q&#178;           > C8 69 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B2710E5EB0, 16 bytes long.
 Data: <&#160;i q&#178;           > A0 69 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B2710DFDC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001B2710E5E60, 16 bytes long.
 Data: <xi q&#178;           > 78 69 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B2710E5A50, 16 bytes long.
 Data: <Pi q&#178;           > 50 69 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B2710E5FA0, 16 bytes long.
 Data: <(i q&#178;           > 28 69 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B2710E5DC0, 16 bytes long.
 Data: < i q&#178;           > 00 69 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B2710E4F30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001B2710E6630, 16 bytes long.
 Data: <&#232;&#183; q&#178;           > E8 B7 0C 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B2710DF280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001B2710E61D0, 16 bytes long.
 Data: <&#192;&#183; q&#178;           > C0 B7 0C 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B2710E6180, 16 bytes long.
 Data: < &#183; q&#178;           > 98 B7 0C 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B2710E5D20, 16 bytes long.
 Data: <p&#183; q&#178;           > 70 B7 0C 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B2710E60E0, 16 bytes long.
 Data: <H&#183; q&#178;           > 48 B7 0C 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B2710E6220, 16 bytes long.
 Data: < &#183; q&#178;           > 20 B7 0C 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B2710E57D0, 16 bytes long.
 Data: <&#248;&#182; q&#178;           > F8 B6 0C 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B2710DF0A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001B2710E6090, 16 bytes long.
 Data: <&#208;&#182; q&#178;           > D0 B6 0C 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B2710CB6D0, 320 bytes long.
 Data: < ` q&#178;   &#160;&#240; q&#178;   > 90 60 0E 71 B2 01 00 00 A0 F0 0D 71 B2 01 00 00 
{277} normal block at 0x000001B2710E5CD0, 16 bytes long.
 Data: <&#224;h q&#178;           > E0 68 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B2710E5AF0, 16 bytes long.
 Data: <&#184;h q&#178;           > B8 68 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B2710DF580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001B2710E6310, 16 bytes long.
 Data: < h q&#178;           > 90 68 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B2710DFAC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001B2710E58C0, 16 bytes long.
 Data: <&#216;g q&#178;           > D8 67 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B2710E5B40, 16 bytes long.
 Data: <&#176;g q&#178;           > B0 67 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B2710E5F50, 16 bytes long.
 Data: < g q&#178;           > 88 67 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B2710E5E10, 16 bytes long.
 Data: <`g q&#178;           > 60 67 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B2710E5C30, 16 bytes long.
 Data: <8g q&#178;           > 38 67 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B2710E64F0, 16 bytes long.
 Data: < g q&#178;           > 10 67 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B2710E5A00, 16 bytes long.
 Data: <&#192;N q&#178;           > C0 4E 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B2710E4EC0, 40 bytes long.
 Data: < Z q&#178;   &#224;&#165;&#213;r&#178;   > 00 5A 0E 71 B2 01 00 00 E0 A5 D5 72 B2 01 00 00 
{263} normal block at 0x000001B2710E5D70, 16 bytes long.
 Data: <&#240;f q&#178;           > F0 66 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B2710E5FF0, 16 bytes long.
 Data: <&#200;f q&#178;           > C8 66 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B2710DFEE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001B2710E5960, 16 bytes long.
 Data: <&#160;f q&#178;           > A0 66 0E 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B2710E66A0, 992 bytes long.
 Data: <`Y q&#178;   &#224;&#254; q&#178;   > 60 59 0E 71 B2 01 00 00 E0 FE 0D 71 B2 01 00 00 
{95} normal block at 0x000001B2710DF460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001B2710DDD80, 16 bytes long.
 Data: <   q&#178;           > 00 01 0D 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B2710D0100, 40 bytes long.
 Data: < &#221; q&#178;   `&#244; q&#178;   > 80 DD 0D 71 B2 01 00 00 60 F4 0D 71 B2 01 00 00 
{72} normal block at 0x000001B2710DD240, 16 bytes long.
 Data: < &#234;cX&#247;           > 80 EA 63 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B2710DD4C0, 16 bytes long.
 Data: <@&#233;cX&#247;           > 40 E9 63 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B2710DD830, 16 bytes long.
 Data: <&#248;W`X&#247;           > F8 57 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B2710DD7E0, 16 bytes long.
 Data: <&#216;W`X&#247;           > D8 57 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B2710DD8D0, 16 bytes long.
 Data: <P `X&#247;           > 50 04 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B2710DDB00, 16 bytes long.
 Data: <0 `X&#247;           > 30 04 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B2710DD600, 16 bytes long.
 Data: <&#224; `X&#247;           > E0 02 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B2710DD420, 16 bytes long.
 Data: <  `X&#247;           > 10 04 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B2710DDA60, 16 bytes long.
 Data: <p `X&#247;           > 70 04 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B2710DD740, 16 bytes long.
 Data: < &#192;^X&#247;           > 18 C0 5E 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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