Task 38682019

Name test_941-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND6837_0
Workunit 31623656
Created 27 Oct 2026, 6:15:44 UTC
Sent 27 Oct 2026, 6:16:04 UTC
Report deadline 1 Nov 2026, 6:16:04 UTC
Received 27 Oct 2026, 10:21:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654590
Run time 1 hours 6 min 43 sec
CPU time 1 hours 0 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.23 MB
Peak swap size 6.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:15:29 (7376): wrapper (7.9.26016): starting
02:15:29 (7376): 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
02:15:36 (7376): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:15:36 (7376): 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
03:20:34 (7376): C:/Windows/system32/cmd.exe exited; CPU time 3602.796875
03:20:34 (7376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 61414219 bytes.
Dumping objects ->
{3835449} normal block at 0x0000025FC8319960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x0000025FC82F3FD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000025FC82F3F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835416} normal block at 0x0000025FC82F4200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x0000025FC82F4190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835374} normal block at 0x0000025FC9F9C5C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x0000025FC834CD70, 140 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) : {3835360} normal block at 0x0000025FC82EEE40, 8 bytes long.
 Data: <  &#140;&#200;_   > 00 00 8C C8 5F 02 00 00 
{3834646} normal block at 0x0000025FC834CCA0, 140 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 0x0000025FC82EF2F0, 8 bytes long.
 Data: < &#230;<&#200;_   > 00 E6 3C C8 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025FC82F03A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025FC82E5340, 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 0x0000025FC82F4DA0, 16 bytes long.
 Data: < K/&#200;_           > 18 4B 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025FC82F4EE0, 16 bytes long.
 Data: <&#240;J/&#200;_           > F0 4A 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025FC82EDCA0, 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 0x0000025FC82F5020, 16 bytes long.
 Data: <&#200;J/&#200;_           > C8 4A 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025FC82F54D0, 16 bytes long.
 Data: <&#160;J/&#200;_           > A0 4A 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025FC82F4E40, 16 bytes long.
 Data: <xJ/&#200;_           > 78 4A 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025FC82F4F30, 16 bytes long.
 Data: <PJ/&#200;_           > 50 4A 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025FC82F4580, 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 0x0000025FC82F5160, 16 bytes long.
 Data: < &#133;.&#200;_           > 08 85 2E C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025FC82EE120, 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 0x0000025FC82F5480, 16 bytes long.
 Data: <&#224;&#132;.&#200;_           > E0 84 2E C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025FC82F55C0, 16 bytes long.
 Data: <&#184;&#132;.&#200;_           > B8 84 2E C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025FC82F5660, 16 bytes long.
 Data: < &#132;.&#200;_           > 90 84 2E C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025FC82F4C60, 16 bytes long.
 Data: <h&#132;.&#200;_           > 68 84 2E C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FC82F53E0, 16 bytes long.
 Data: <@&#132;.&#200;_           > 40 84 2E C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025FC82F5570, 16 bytes long.
 Data: < &#132;.&#200;_           > 18 84 2E C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FC82EDF40, 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 0x0000025FC82F5840, 16 bytes long.
 Data: <&#240;&#131;.&#200;_           > F0 83 2E C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025FC82E83F0, 320 bytes long.
 Data: <@X/&#200;_   @&#223;.&#200;_   > 40 58 2F C8 5F 02 00 00 40 DF 2E C8 5F 02 00 00 
{272} normal block at 0x0000025FC82F5BB0, 16 bytes long.
 Data: <0J/&#200;_           > 30 4A 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025FC82F5390, 16 bytes long.
 Data: < J/&#200;_           > 08 4A 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025FC82EDB80, 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 0x0000025FC82F52F0, 16 bytes long.
 Data: <&#224;I/&#200;_           > E0 49 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025FC82EE0C0, 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 0x0000025FC82F5B60, 16 bytes long.
 Data: <(I/&#200;_           > 28 49 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025FC82F5B10, 16 bytes long.
 Data: < I/&#200;_           > 00 49 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025FC82F56B0, 16 bytes long.
 Data: <&#216;H/&#200;_           > D8 48 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025FC82EF110, 16 bytes long.
 Data: <&#176;H/&#200;_           > B0 48 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025FC82EF0C0, 16 bytes long.
 Data: < H/&#200;_           > 88 48 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025FC82EED00, 16 bytes long.
 Data: <`H/&#200;_           > 60 48 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025FC82EEB20, 16 bytes long.
 Data: <@@/&#200;_           > 40 40 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025FC82F4040, 40 bytes long.
 Data: < &#235;.&#200;_   &#192;&#197;&#249;&#201;_   > 20 EB 2E C8 5F 02 00 00 C0 C5 F9 C9 5F 02 00 00 
{258} normal block at 0x0000025FC82EEAD0, 16 bytes long.
 Data: <@H/&#200;_           > 40 48 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025FC82EF980, 16 bytes long.
 Data: < H/&#200;_           > 18 48 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025FC82EDE20, 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 0x0000025FC82EEEE0, 16 bytes long.
 Data: <&#240;G/&#200;_           > F0 47 2F C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025FC82F47F0, 992 bytes long.
 Data: <&#224;&#238;.&#200;_    &#222;.&#200;_   > E0 EE 2E C8 5F 02 00 00 20 DE 2E C8 5F 02 00 00 
{90} normal block at 0x0000025FC82EE3C0, 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 0x0000025FC82EF610, 16 bytes long.
 Data: <&#160;&#198;-&#200;_           > A0 C6 2D C8 5F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025FC82DC6A0, 40 bytes long.
 Data: < &#246;.&#200;_   &#192;&#227;.&#200;_   > 10 F6 2E C8 5F 02 00 00 C0 E3 2E C8 5F 02 00 00 
{67} normal block at 0x0000025FC82EECB0, 16 bytes long.
 Data: < &#234;&#148;R&#247;           > 80 EA 94 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025FC82EF250, 16 bytes long.
 Data: <@&#233;&#148;R&#247;           > 40 E9 94 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025FC82EF2A0, 16 bytes long.
 Data: <&#248;W&#145;R&#247;           > F8 57 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025FC82EF5C0, 16 bytes long.
 Data: <&#216;W&#145;R&#247;           > D8 57 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025FC82EF8E0, 16 bytes long.
 Data: <P &#145;R&#247;           > 50 04 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025FC82EEC10, 16 bytes long.
 Data: <0 &#145;R&#247;           > 30 04 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025FC82EF3E0, 16 bytes long.
 Data: <&#224; &#145;R&#247;           > E0 02 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025FC82EF570, 16 bytes long.
 Data: <  &#145;R&#247;           > 10 04 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025FC82EEDF0, 16 bytes long.
 Data: <p &#145;R&#247;           > 70 04 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025FC82EF930, 16 bytes long.
 Data: < &#192; R&#247;           > 18 C0 8F 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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