Task 38695681

Name test_562-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND5459_0
Workunit 31636366
Created 31 Oct 2026, 13:53:16 UTC
Sent 31 Oct 2026, 13:53:25 UTC
Report deadline 5 Nov 2026, 13:53:25 UTC
Received 31 Oct 2026, 16:20:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 35 min 26 sec
CPU time 29 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,993.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.02 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:45:36 (1648): wrapper (7.9.26016): starting
16:45:36 (1648): 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
16:45:38 (1648): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:45:38 (1648): 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\5\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\5\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
17:18:26 (1648): C:/Windows/system32/cmd.exe exited; CPU time 1777.375000
17:18:26 (1648): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 25368497 bytes.
Dumping objects ->
{3835327} normal block at 0x000001E38CE25D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x000001E38CE25540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000001E38CE25CB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835294} normal block at 0x000001E38CE25690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x000001E38CE26340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835252} normal block at 0x000001E38EA8D000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001E38CDFA040, 200 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) : {3835238} normal block at 0x000001E38CE017D0, 8 bytes long.
 Data: <  &#217;&#140;&#227;   > 00 00 D9 8C E3 01 00 00 
{3834587} normal block at 0x000001E38CDF89F0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001E38CE014B0, 8 bytes long.
 Data: <p&#219;&#237;&#140;&#227;   > 70 DB ED 8C E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001E38CE021B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E38CDFCBC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001E38CDF79A0, 16 bytes long.
 Data: < 3&#224;&#140;&#227;           > 08 33 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E38CDF7860, 16 bytes long.
 Data: <&#224;2&#224;&#140;&#227;           > E0 32 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E38CDFD520, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001E38CDF76D0, 16 bytes long.
 Data: <&#184;2&#224;&#140;&#227;           > B8 32 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E38CDF7680, 16 bytes long.
 Data: < 2&#224;&#140;&#227;           > 90 32 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E38CDF7630, 16 bytes long.
 Data: <h2&#224;&#140;&#227;           > 68 32 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E38CDF7950, 16 bytes long.
 Data: <@2&#224;&#140;&#227;           > 40 32 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E38CDFBEE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001E38CDF7590, 16 bytes long.
 Data: <X&#203;&#223;&#140;&#227;           > 58 CB DF 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E38CDFDD00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001E38CDF77C0, 16 bytes long.
 Data: <0&#203;&#223;&#140;&#227;           > 30 CB DF 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E38CDF7540, 16 bytes long.
 Data: < &#203;&#223;&#140;&#227;           > 08 CB DF 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E38CDF6AF0, 16 bytes long.
 Data: <&#224;&#202;&#223;&#140;&#227;           > E0 CA DF 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E38CDF7400, 16 bytes long.
 Data: <&#184;&#202;&#223;&#140;&#227;           > B8 CA DF 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E38CE01780, 16 bytes long.
 Data: < &#202;&#223;&#140;&#227;           > 90 CA DF 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E38CE016E0, 16 bytes long.
 Data: <h&#202;&#223;&#140;&#227;           > 68 CA DF 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E38CDFD7C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001E38CE01230, 16 bytes long.
 Data: <@&#202;&#223;&#140;&#227;           > 40 CA DF 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E38CDFCA40, 320 bytes long.
 Data: <0 &#224;&#140;&#227;   &#192;&#215;&#223;&#140;&#227;   > 30 12 E0 8C E3 01 00 00 C0 D7 DF 8C E3 01 00 00 
{269} normal block at 0x000001E38CE013C0, 16 bytes long.
 Data: < 2&#224;&#140;&#227;           > 20 32 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E38CE012D0, 16 bytes long.
 Data: <&#248;1&#224;&#140;&#227;           > F8 31 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E38CDFDE20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001E38CE01690, 16 bytes long.
 Data: <&#208;1&#224;&#140;&#227;           > D0 31 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E38CDFD460, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001E38CE01730, 16 bytes long.
 Data: < 1&#224;&#140;&#227;           > 18 31 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E38CE01910, 16 bytes long.
 Data: <&#240;0&#224;&#140;&#227;           > F0 30 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E38CE01320, 16 bytes long.
 Data: <&#200;0&#224;&#140;&#227;           > C8 30 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E38CE01370, 16 bytes long.
 Data: <&#160;0&#224;&#140;&#227;           > A0 30 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E38CE01640, 16 bytes long.
 Data: <x0&#224;&#140;&#227;           > 78 30 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E38CE018C0, 16 bytes long.
 Data: <P0&#224;&#140;&#227;           > 50 30 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E38CE01550, 16 bytes long.
 Data: < &#186;&#223;&#140;&#227;           > 80 BA DF 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E38CDFBA80, 40 bytes long.
 Data: <P &#224;&#140;&#227;    &#208;&#168;&#142;&#227;   > 50 15 E0 8C E3 01 00 00 00 D0 A8 8E E3 01 00 00 
{255} normal block at 0x000001E38CE01500, 16 bytes long.
 Data: <00&#224;&#140;&#227;           > 30 30 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E38CE01870, 16 bytes long.
 Data: < 0&#224;&#140;&#227;           > 08 30 E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E38CDFD5E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001E38CE015F0, 16 bytes long.
 Data: <&#224;/&#224;&#140;&#227;           > E0 2F E0 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001E38CE02FE0, 992 bytes long.
 Data: <&#240; &#224;&#140;&#227;   &#224;&#213;&#223;&#140;&#227;   > F0 15 E0 8C E3 01 00 00 E0 D5 DF 8C E3 01 00 00 
{87} normal block at 0x000001E38CDFD340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001E38CDF6FF0, 16 bytes long.
 Data: <&#208;&#187;&#223;&#140;&#227;           > D0 BB DF 8C E3 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001E38CDFBBD0, 40 bytes long.
 Data: <&#240;o&#223;&#140;&#227;   @&#211;&#223;&#140;&#227;   > F0 6F DF 8C E3 01 00 00 40 D3 DF 8C E3 01 00 00 
{64} normal block at 0x000001E38CDF7810, 16 bytes long.
 Data: < &#234;&#201;&#223;&#247;           > 80 EA C9 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E38CDF75E0, 16 bytes long.
 Data: <@&#233;&#201;&#223;&#247;           > 40 E9 C9 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E38CDF6FA0, 16 bytes long.
 Data: <&#248;W&#198;&#223;&#247;           > F8 57 C6 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E38CDF74F0, 16 bytes long.
 Data: <&#216;W&#198;&#223;&#247;           > D8 57 C6 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E38CDF6E60, 16 bytes long.
 Data: <P &#198;&#223;&#247;           > 50 04 C6 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E38CDF6D70, 16 bytes long.
 Data: <0 &#198;&#223;&#247;           > 30 04 C6 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E38CDF6D20, 16 bytes long.
 Data: <&#224; &#198;&#223;&#247;           > E0 02 C6 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E38CDF74A0, 16 bytes long.
 Data: <  &#198;&#223;&#247;           > 10 04 C6 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E38CDF6F50, 16 bytes long.
 Data: <p &#198;&#223;&#247;           > 70 04 C6 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E38CDF7090, 16 bytes long.
 Data: < &#192;&#196;&#223;&#247;           > 18 C0 C4 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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