Task 38687449

Name test_641-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND1874_0
Workunit 31628839
Created 28 Oct 2026, 7:53:45 UTC
Sent 28 Oct 2026, 7:53:51 UTC
Report deadline 2 Nov 2026, 7:53:51 UTC
Received 28 Oct 2026, 9:28:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615987
Run time 1 hours 9 min 2 sec
CPU time 1 hours 1 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 654.71 MB
Peak swap size 2.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:21:24 (8080): wrapper (7.9.26016): starting
09:21:24 (8080): 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
09:21:28 (8080): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:21:28 (8080): 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
10:28:07 (8080): C:/Windows/system32/cmd.exe exited; CPU time 3709.984375
10:28:07 (8080): called boinc_finish(0)
0 bytes in 0 Free Blocks.
776 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: 39462746 bytes.
Dumping objects ->
{3835248} normal block at 0x0000019D2EF813A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000019D2EF81640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000019D2EF80C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x0000019D2EF811E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000019D2EF80D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x0000019D2D433570, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835162} normal block at 0x0000019D2D425A00, 260 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) : {3835159} normal block at 0x0000019D2D43A180, 8 bytes long.
 Data: <  &#222;.&#157;   > 00 00 DE 2E 9D 01 00 00 
{3834558} normal block at 0x0000019D2D4444C0, 260 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000019D2D43A130, 8 bytes long.
 Data: <&#224;&#218; .&#157;   > E0 DA FF 2E 9D 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000019D2D444600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019D2D42E670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000019D2D445A00, 16 bytes long.
 Data: <&#216;&#248;C-&#157;           > D8 F8 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019D2D4460E0, 16 bytes long.
 Data: <&#176;&#248;C-&#157;           > B0 F8 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019D2D440820, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000019D2D4459B0, 16 bytes long.
 Data: < &#248;C-&#157;           > 88 F8 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019D2D445D20, 16 bytes long.
 Data: <`&#248;C-&#157;           > 60 F8 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019D2D446040, 16 bytes long.
 Data: <8&#248;C-&#157;           > 38 F8 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019D2D446450, 16 bytes long.
 Data: < &#248;C-&#157;           > 10 F8 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019D2D43E810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000019D2D445960, 16 bytes long.
 Data: <&#232;&#202;B-&#157;           > E8 CA 42 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019D2D440B80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000019D2D445E10, 16 bytes long.
 Data: <&#192;&#202;B-&#157;           > C0 CA 42 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019D2D445910, 16 bytes long.
 Data: < &#202;B-&#157;           > 98 CA 42 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019D2D4463B0, 16 bytes long.
 Data: <p&#202;B-&#157;           > 70 CA 42 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019D2D445E60, 16 bytes long.
 Data: <H&#202;B-&#157;           > 48 CA 42 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019D2D445F50, 16 bytes long.
 Data: < &#202;B-&#157;           > 20 CA 42 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019D2D445B40, 16 bytes long.
 Data: <&#248;&#201;B-&#157;           > F8 C9 42 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019D2D440100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000019D2D4458C0, 16 bytes long.
 Data: <&#208;&#201;B-&#157;           > D0 C9 42 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019D2D42C9D0, 320 bytes long.
 Data: <&#192;XD-&#157;     D-&#157;   > C0 58 44 2D 9D 01 00 00 00 01 44 2D 9D 01 00 00 
{272} normal block at 0x0000019D2D445870, 16 bytes long.
 Data: <&#240;&#247;C-&#157;           > F0 F7 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019D2D445C80, 16 bytes long.
 Data: <&#200;&#247;C-&#157;           > C8 F7 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019D2D43FEC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000019D2D446270, 16 bytes long.
 Data: <&#160;&#247;C-&#157;           > A0 F7 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019D2D440760, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000019D2D445820, 16 bytes long.
 Data: <&#232;&#246;C-&#157;           > E8 F6 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019D2D445C30, 16 bytes long.
 Data: <&#192;&#246;C-&#157;           > C0 F6 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019D2D446360, 16 bytes long.
 Data: < &#246;C-&#157;           > 98 F6 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019D2D4456E0, 16 bytes long.
 Data: <p&#246;C-&#157;           > 70 F6 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019D2D4462C0, 16 bytes long.
 Data: <H&#246;C-&#157;           > 48 F6 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019D2D445D70, 16 bytes long.
 Data: < &#246;C-&#157;           > 20 F6 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019D2D445BE0, 16 bytes long.
 Data: <&#240;&#232;C-&#157;           > F0 E8 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019D2D43E8F0, 40 bytes long.
 Data: <&#224;[D-&#157;   p5C-&#157;   > E0 5B 44 2D 9D 01 00 00 70 35 43 2D 9D 01 00 00 
{258} normal block at 0x0000019D2D446220, 16 bytes long.
 Data: < &#246;C-&#157;           > 00 F6 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019D2D445730, 16 bytes long.
 Data: <&#216;&#245;C-&#157;           > D8 F5 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019D2D43FF20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000019D2D445AA0, 16 bytes long.
 Data: <&#176;&#245;C-&#157;           > B0 F5 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019D2D43F5B0, 992 bytes long.
 Data: <&#160;ZD-&#157;     C-&#157;   > A0 5A 44 2D 9D 01 00 00 20 FF 43 2D 9D 01 00 00 
{90} normal block at 0x0000019D2D43FF80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000019D2D43A270, 16 bytes long.
 Data: < &#228;C-&#157;           > 90 E4 43 2D 9D 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000019D2D43E490, 40 bytes long.
 Data: <p C-&#157;     C-&#157;   > 70 A2 43 2D 9D 01 00 00 80 FF 43 2D 9D 01 00 00 
{67} normal block at 0x0000019D2D43A1D0, 16 bytes long.
 Data: < &#234;&#149;C&#246;           > 80 EA 95 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019D2D439FA0, 16 bytes long.
 Data: <@&#233;&#149;C&#246;           > 40 E9 95 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019D2D439D70, 16 bytes long.
 Data: <&#248;W&#146;C&#246;           > F8 57 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019D2D43A7C0, 16 bytes long.
 Data: <&#216;W&#146;C&#246;           > D8 57 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019D2D43A5E0, 16 bytes long.
 Data: <P &#146;C&#246;           > 50 04 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019D2D43A630, 16 bytes long.
 Data: <0 &#146;C&#246;           > 30 04 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019D2D43A090, 16 bytes long.
 Data: <&#224; &#146;C&#246;           > E0 02 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019D2D439BE0, 16 bytes long.
 Data: <  &#146;C&#246;           > 10 04 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019D2D43A040, 16 bytes long.
 Data: <p &#146;C&#246;           > 70 04 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019D2D43A590, 16 bytes long.
 Data: < &#192; C&#246;           > 18 C0 90 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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