Task 38685741

Name test_139-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND1305_0
Workunit 31627199
Created 27 Oct 2026, 22:39:34 UTC
Sent 27 Oct 2026, 22:39:38 UTC
Report deadline 1 Nov 2026, 22:39:38 UTC
Received 28 Oct 2026, 2:45:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 59 min 43 sec
CPU time 50 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,339.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.64 MB
Peak swap size 8.43 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:48:19 (12724): wrapper (7.9.26016): starting
18:48:19 (12724): 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
18:48:22 (12724): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:48:22 (12724): 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
19:45:22 (12724): C:/Windows/system32/cmd.exe exited; CPU time 3034.343750
19:45:22 (12724): 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: 65339673 bytes.
Dumping objects ->
{3835458} normal block at 0x000001B0C654DE30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x000001B0C654DC70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835436} normal block at 0x000001B0C654DF80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835425} normal block at 0x000001B0C49253E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835414} normal block at 0x000001B0C4925370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835383} normal block at 0x000001B0C65995F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835372} normal block at 0x000001B0C65AF520, 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) : {3835369} normal block at 0x000001B0C491DB70, 8 bytes long.
 Data: <  &#207;&#196;&#176;   > 00 00 CF C4 B0 01 00 00 
{3834654} normal block at 0x000001B0C65AF890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001B0C491E660, 8 bytes long.
 Data: <&#176;I&#146;&#196;&#176;   > B0 49 92 C4 B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B0C4921A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B0C4916A10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001B0C4926C90, 16 bytes long.
 Data: <Xr&#146;&#196;&#176;           > 58 72 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B0C4926650, 16 bytes long.
 Data: <0r&#146;&#196;&#176;           > 30 72 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B0C491FF50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001B0C4926330, 16 bytes long.
 Data: < r&#146;&#196;&#176;           > 08 72 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B0C4926A60, 16 bytes long.
 Data: <&#224;q&#146;&#196;&#176;           > E0 71 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B0C49269C0, 16 bytes long.
 Data: <&#184;q&#146;&#196;&#176;           > B8 71 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B0C49260B0, 16 bytes long.
 Data: < q&#146;&#196;&#176;           > 90 71 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B0C49254C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001B0C49262E0, 16 bytes long.
 Data: < &#247; &#196;&#176;           > 98 F7 90 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B0C4920190, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001B0C4926E70, 16 bytes long.
 Data: <p&#247; &#196;&#176;           > 70 F7 90 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B0C4926290, 16 bytes long.
 Data: <H&#247; &#196;&#176;           > 48 F7 90 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B0C49263D0, 16 bytes long.
 Data: < &#247; &#196;&#176;           > 20 F7 90 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B0C4926AB0, 16 bytes long.
 Data: <&#248;&#246; &#196;&#176;           > F8 F6 90 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B0C4926C40, 16 bytes long.
 Data: <&#208;&#246; &#196;&#176;           > D0 F6 90 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B0C4926740, 16 bytes long.
 Data: <&#168;&#246; &#196;&#176;           > A8 F6 90 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B0C491FE90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001B0C4926010, 16 bytes long.
 Data: < &#246; &#196;&#176;           > 80 F6 90 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B0C490F680, 320 bytes long.
 Data: < `&#146;&#196;&#176;    &#254;&#145;&#196;&#176;   > 10 60 92 C4 B0 01 00 00 90 FE 91 C4 B0 01 00 00 
{278} normal block at 0x000001B0C4926D30, 16 bytes long.
 Data: <pq&#146;&#196;&#176;           > 70 71 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B0C4926970, 16 bytes long.
 Data: <Hq&#146;&#196;&#176;           > 48 71 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B0C491FDD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001B0C4926240, 16 bytes long.
 Data: < q&#146;&#196;&#176;           > 20 71 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B0C4920490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001B0C49265B0, 16 bytes long.
 Data: <hp&#146;&#196;&#176;           > 68 70 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B0C4926920, 16 bytes long.
 Data: <@p&#146;&#196;&#176;           > 40 70 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B0C4926BF0, 16 bytes long.
 Data: < p&#146;&#196;&#176;           > 18 70 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B0C4926600, 16 bytes long.
 Data: <&#240;o&#146;&#196;&#176;           > F0 6F 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B0C4926420, 16 bytes long.
 Data: <&#200;o&#146;&#196;&#176;           > C8 6F 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B0C4926790, 16 bytes long.
 Data: <&#160;o&#146;&#196;&#176;           > A0 6F 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B0C4926BA0, 16 bytes long.
 Data: < V&#146;&#196;&#176;           > 80 56 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B0C4925680, 40 bytes long.
 Data: <&#160;k&#146;&#196;&#176;   &#240;&#149;Y&#198;&#176;   > A0 6B 92 C4 B0 01 00 00 F0 95 59 C6 B0 01 00 00 
{264} normal block at 0x000001B0C49261A0, 16 bytes long.
 Data: < o&#146;&#196;&#176;           > 80 6F 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B0C4926B00, 16 bytes long.
 Data: <Xo&#146;&#196;&#176;           > 58 6F 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B0C4920070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001B0C4926150, 16 bytes long.
 Data: <0o&#146;&#196;&#176;           > 30 6F 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B0C4926F30, 992 bytes long.
 Data: <Pa&#146;&#196;&#176;   p &#146;&#196;&#176;   > 50 61 92 C4 B0 01 00 00 70 00 92 C4 B0 01 00 00 
{96} normal block at 0x000001B0C4920310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001B0C491DE90, 16 bytes long.
 Data: <@Q&#146;&#196;&#176;           > 40 51 92 C4 B0 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001B0C4925140, 40 bytes long.
 Data: < &#222;&#145;&#196;&#176;     &#146;&#196;&#176;   > 90 DE 91 C4 B0 01 00 00 10 03 92 C4 B0 01 00 00 
{73} normal block at 0x000001B0C491E700, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 06 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B0C491E480, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 06 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B0C491DB20, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B0C491DCB0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B0C491E7A0, 16 bytes long.
 Data: <P   &#246;           > 50 04 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B0C491E3E0, 16 bytes long.
 Data: <0   &#246;           > 30 04 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B0C491DDF0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B0C491E610, 16 bytes long.
 Data: <    &#246;           > 10 04 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B0C491DE40, 16 bytes long.
 Data: <p   &#246;           > 70 04 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B0C491E430, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 01 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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