Task 38698931

Name test_613-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND5593_0
Workunit 31639391
Created 3 Nov 2026, 7:29:00 UTC
Sent 3 Nov 2026, 7:29:01 UTC
Report deadline 8 Nov 2026, 7:29:01 UTC
Received 3 Nov 2026, 10:51:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 485535
Run time 1 hours 3 min 55 sec
CPU time 56 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.01 MB
Peak swap size 2.38 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:49:30 (676): wrapper (7.9.26016): starting
10:49:30 (676): 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
10:49:34 (676): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:49:34 (676): 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\1\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\1\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
11:50:45 (676): C:/Windows/system32/cmd.exe exited; CPU time 3376.984375
11:50:45 (676): 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: 50632573 bytes.
Dumping objects ->
{3835416} normal block at 0x000002B8A2F50C00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x000002B8A2F513E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x000002B8A2F51450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835383} normal block at 0x000002B8A2F50FF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835372} normal block at 0x000002B8A2F51300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835341} normal block at 0x000002B8A308C760, 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) : {3835328} normal block at 0x000002B8A15D71A0, 8 bytes long.
 Data: <  Y &#184;   > 00 00 59 A1 B8 02 00 00 
{3833949} normal block at 0x000002B8A15D6D40, 8 bytes long.
 Data: <&#240;&#232;&#245; &#184;   > F0 E8 F5 A2 B8 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002B8A15E2410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B8A15C5C70, 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 0x000002B8A15E3BD0, 16 bytes long.
 Data: <HF^ &#184;           > 48 46 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B8A15E34A0, 16 bytes long.
 Data: < F^ &#184;           > 20 46 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B8A15DD0B0, 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 0x000002B8A15E3400, 16 bytes long.
 Data: <&#248;E^ &#184;           > F8 45 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B8A15E4080, 16 bytes long.
 Data: <&#208;E^ &#184;           > D0 45 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B8A15E33B0, 16 bytes long.
 Data: <&#168;E^ &#184;           > A8 45 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B8A15E3F90, 16 bytes long.
 Data: < E^ &#184;           > 80 45 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B8A15DB120, 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 0x000002B8A15E3860, 16 bytes long.
 Data: < \\ &#184;           > 08 5C 5C A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B8A15DCF30, 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 0x000002B8A15E3F40, 16 bytes long.
 Data: <&#224;[\ &#184;           > E0 5B 5C A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B8A15E3EF0, 16 bytes long.
 Data: <&#184;[\ &#184;           > B8 5B 5C A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B8A15E37C0, 16 bytes long.
 Data: < [\ &#184;           > 90 5B 5C A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B8A15E3DB0, 16 bytes long.
 Data: <h[\ &#184;           > 68 5B 5C A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B8A15E3B80, 16 bytes long.
 Data: <@[\ &#184;           > 40 5B 5C A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B8A15E35E0, 16 bytes long.
 Data: < [\ &#184;           > 18 5B 5C A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B8A15DC8D0, 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 0x000002B8A15E3900, 16 bytes long.
 Data: <&#240;Z\ &#184;           > F0 5A 5C A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B8A15C5AF0, 320 bytes long.
 Data: < 9^ &#184;   &#208;&#200;] &#184;   > 00 39 5E A1 B8 02 00 00 D0 C8 5D A1 B8 02 00 00 
{270} normal block at 0x000002B8A15E3D10, 16 bytes long.
 Data: <`E^ &#184;           > 60 45 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B8A15E3AE0, 16 bytes long.
 Data: <8E^ &#184;           > 38 45 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B8A15DC870, 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 0x000002B8A15E36D0, 16 bytes long.
 Data: < E^ &#184;           > 10 45 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B8A15DC750, 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 0x000002B8A15E3B30, 16 bytes long.
 Data: <XD^ &#184;           > 58 44 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B8A15E3A40, 16 bytes long.
 Data: <0D^ &#184;           > 30 44 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B8A15E4260, 16 bytes long.
 Data: < D^ &#184;           > 08 44 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B8A15E3EA0, 16 bytes long.
 Data: <&#224;C^ &#184;           > E0 43 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B8A15E40D0, 16 bytes long.
 Data: <&#184;C^ &#184;           > B8 43 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B8A15E3360, 16 bytes long.
 Data: < C^ &#184;           > 90 43 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B8A15E4210, 16 bytes long.
 Data: <&#240;&#181;] &#184;           > F0 B5 5D A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B8A15DB5F0, 40 bytes long.
 Data: < B^ &#184;   `&#199; &#163;&#184;   > 10 42 5E A1 B8 02 00 00 60 C7 08 A3 B8 02 00 00 
{256} normal block at 0x000002B8A15E4120, 16 bytes long.
 Data: <pC^ &#184;           > 70 43 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B8A15E41C0, 16 bytes long.
 Data: <HC^ &#184;           > 48 43 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002B8A15DC990, 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 0x000002B8A15E3FE0, 16 bytes long.
 Data: < C^ &#184;           > 20 43 5E A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002B8A15E4320, 992 bytes long.
 Data: <&#224;?^ &#184;    &#201;] &#184;   > E0 3F 5E A1 B8 02 00 00 90 C9 5D A1 B8 02 00 00 
{88} normal block at 0x000002B8A15DC690, 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 0x000002B8A15D6BB0, 16 bytes long.
 Data: <&#176;&#183;] &#184;           > B0 B7 5D A1 B8 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002B8A15DB7B0, 40 bytes long.
 Data: <&#176;k] &#184;    &#198;] &#184;   > B0 6B 5D A1 B8 02 00 00 90 C6 5D A1 B8 02 00 00 
{65} normal block at 0x000002B8A15D63E0, 16 bytes long.
 Data: < &#234;&#156;&#159;&#246;           > 80 EA 9C 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B8A15D6700, 16 bytes long.
 Data: <@&#233;&#156;&#159;&#246;           > 40 E9 9C 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B8A15D64D0, 16 bytes long.
 Data: <&#248;W &#159;&#246;           > F8 57 99 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B8A15D7150, 16 bytes long.
 Data: <&#216;W &#159;&#246;           > D8 57 99 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B8A15D6890, 16 bytes long.
 Data: <P  &#159;&#246;           > 50 04 99 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B8A15D6B60, 16 bytes long.
 Data: <0  &#159;&#246;           > 30 04 99 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B8A15D6390, 16 bytes long.
 Data: <&#224;  &#159;&#246;           > E0 02 99 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002B8A15D6B10, 16 bytes long.
 Data: <   &#159;&#246;           > 10 04 99 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002B8A15D7100, 16 bytes long.
 Data: <p  &#159;&#246;           > 70 04 99 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002B8A15D6C50, 16 bytes long.
 Data: < &#192;&#151;&#159;&#246;           > 18 C0 97 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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