Task 38683136

Name test_653-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND7713_0
Workunit 31624715
Created 27 Oct 2026, 10:35:30 UTC
Sent 27 Oct 2026, 10:35:36 UTC
Report deadline 1 Nov 2026, 10:35:36 UTC
Received 27 Oct 2026, 12:01:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625378
Run time 1 hours 20 min 54 sec
CPU time 1 hours 12 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,564.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.70 MB
Peak swap size 12.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:43:12 (31036): wrapper (7.9.26016): starting
04:43:12 (31036): 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
04:43:13 (31036): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:43:13 (31036): 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\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 'C:\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
06:00:42 (31036): C:/Windows/system32/cmd.exe exited; CPU time 4361.312500
06:00:42 (31036): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 84589929 bytes.
Dumping objects ->
{3835871} normal block at 0x000001EF4E7E5A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835860} normal block at 0x000001EF4C8F5940, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835849} normal block at 0x000001EF4C8F5860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835838} normal block at 0x000001EF4C8F5B70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835827} normal block at 0x000001EF4C8F56A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835796} normal block at 0x000001EF4E788CD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835785} normal block at 0x000001EF4E815140, 120 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) : {3835782} normal block at 0x000001EF4C8EE040, 8 bytes long.
 Data: <  &#251;L&#239;   > 00 00 FB 4C EF 01 00 00 
{3834849} normal block at 0x000001EF4E814D80, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001EF4C8EDAA0, 8 bytes long.
 Data: <&#176;&#227;iN&#239;   > B0 E3 69 4E EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001EF4C8F2490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001EF4C8E0FE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001EF4C8F6650, 16 bytes long.
 Data: < y L&#239;           > 08 79 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EF4C8F7280, 16 bytes long.
 Data: <&#224;x L&#239;           > E0 78 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001EF4C8F0060, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001EF4C8F7230, 16 bytes long.
 Data: <&#184;x L&#239;           > B8 78 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EF4C8F6BA0, 16 bytes long.
 Data: < x L&#239;           > 90 78 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EF4C8F69C0, 16 bytes long.
 Data: <hx L&#239;           > 68 78 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EF4C8F71E0, 16 bytes long.
 Data: <@x L&#239;           > 40 78 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EF4C8F5710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001EF4C8F6970, 16 bytes long.
 Data: < c L&#239;           > 08 63 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EF4C8F0240, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001EF4C8F6920, 16 bytes long.
 Data: <&#224;b L&#239;           > E0 62 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EF4C8F7190, 16 bytes long.
 Data: <&#184;b L&#239;           > B8 62 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EF4C8F7140, 16 bytes long.
 Data: < b L&#239;           > 90 62 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EF4C8F7320, 16 bytes long.
 Data: <hb L&#239;           > 68 62 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EF4C8F64C0, 16 bytes long.
 Data: <@b L&#239;           > 40 62 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EF4C8F70F0, 16 bytes long.
 Data: < b L&#239;           > 18 62 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EF4C8EFFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001EF4C8F68D0, 16 bytes long.
 Data: <&#240;a L&#239;           > F0 61 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EF4C8F61F0, 320 bytes long.
 Data: <&#208;h L&#239;   &#160;&#255;&#142;L&#239;   > D0 68 8F 4C EF 01 00 00 A0 FF 8E 4C EF 01 00 00 
{281} normal block at 0x000001EF4C8F6C90, 16 bytes long.
 Data: < x L&#239;           > 20 78 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EF4C8F6FB0, 16 bytes long.
 Data: <&#248;w L&#239;           > F8 77 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EF4C8F0900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001EF4C8F70A0, 16 bytes long.
 Data: <&#208;w L&#239;           > D0 77 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EF4C8F09C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001EF4C8F6A10, 16 bytes long.
 Data: < w L&#239;           > 18 77 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EF4C8F6EC0, 16 bytes long.
 Data: <&#240;v L&#239;           > F0 76 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EF4C8F6880, 16 bytes long.
 Data: <&#200;v L&#239;           > C8 76 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EF4C8F6E70, 16 bytes long.
 Data: <&#160;v L&#239;           > A0 76 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EF4C8F6740, 16 bytes long.
 Data: <xv L&#239;           > 78 76 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EF4C8F72D0, 16 bytes long.
 Data: <Pv L&#239;           > 50 76 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EF4C8F66F0, 16 bytes long.
 Data: < Z L&#239;           > 20 5A 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EF4C8F5A20, 40 bytes long.
 Data: <&#240;f L&#239;   &#208;&#140;xN&#239;   > F0 66 8F 4C EF 01 00 00 D0 8C 78 4E EF 01 00 00 
{267} normal block at 0x000001EF4C8F73C0, 16 bytes long.
 Data: <0v L&#239;           > 30 76 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EF4C8F7000, 16 bytes long.
 Data: < v L&#239;           > 08 76 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EF4C8F0D80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001EF4C8F7050, 16 bytes long.
 Data: <&#224;u L&#239;           > E0 75 8F 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EF4C8F75E0, 992 bytes long.
 Data: <Pp L&#239;      L&#239;   > 50 70 8F 4C EF 01 00 00 80 0D 8F 4C EF 01 00 00 
{99} normal block at 0x000001EF4C8F0120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001EF4C8EDC30, 16 bytes long.
 Data: <&#192;l&#142;L&#239;           > C0 6C 8E 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001EF4C8E6CC0, 40 bytes long.
 Data: <0&#220;&#142;L&#239;      L&#239;   > 30 DC 8E 4C EF 01 00 00 20 01 8F 4C EF 01 00 00 
{76} normal block at 0x000001EF4C8EE270, 16 bytes long.
 Data: < &#234;&#135;>&#247;           > 80 EA 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001EF4C8EE590, 16 bytes long.
 Data: <@&#233;&#135;>&#247;           > 40 E9 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001EF4C8EE400, 16 bytes long.
 Data: <&#248;W&#132;>&#247;           > F8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001EF4C8EE5E0, 16 bytes long.
 Data: <&#216;W&#132;>&#247;           > D8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EF4C8EE540, 16 bytes long.
 Data: <P &#132;>&#247;           > 50 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EF4C8EDFF0, 16 bytes long.
 Data: <0 &#132;>&#247;           > 30 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EF4C8EE4F0, 16 bytes long.
 Data: <&#224; &#132;>&#247;           > E0 02 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EF4C8EE220, 16 bytes long.
 Data: <  &#132;>&#247;           > 10 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EF4C8EDF50, 16 bytes long.
 Data: <p &#132;>&#247;           > 70 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EF4C8EE4A0, 16 bytes long.
 Data: < &#192;&#130;>&#247;           > 18 C0 82 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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