Task 38698854

Name test_661-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND9669_1
Workunit 31639322
Created 3 Nov 2026, 4:48:53 UTC
Sent 3 Nov 2026, 4:48:58 UTC
Report deadline 8 Nov 2026, 4:48:58 UTC
Received 3 Nov 2026, 5:16:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 20 min 46 sec
CPU time 17 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.79 MB
Peak swap size 13.15 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:55:21 (16900): wrapper (7.9.26016): starting
20:55:21 (16900): 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
20:55:23 (16900): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:55:23 (16900): 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\1\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\1\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
21:15:12 (16900): C:/Windows/system32/cmd.exe exited; CPU time 1037.453125
21:15:12 (16900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 11312791 bytes.
Dumping objects ->
{3835240} normal block at 0x00000121C1FB4E00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000121C1FB4E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000121C1FB4FC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x00000121C1FB4AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x00000121C1FB50A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x00000121C3DF7FD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x00000121C3E55730, 155 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) : {3835151} normal block at 0x00000121C1FAF050, 8 bytes long.
 Data: <  S&#194;!   > 00 00 53 C2 21 01 00 00 
{3834548} normal block at 0x00000121C3E55C70, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000121C1FAF000, 8 bytes long.
 Data: <&#176;&#227;&#195;&#195;!   > B0 E3 C3 C3 21 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000121C1FB1480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000121C1FA65C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000121C1FB5CE0, 16 bytes long.
 Data: < h&#251;&#193;!           > 98 68 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000121C1FB5C90, 16 bytes long.
 Data: <ph&#251;&#193;!           > 70 68 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000121C1FAFFB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000121C1FB55B0, 16 bytes long.
 Data: <Hh&#251;&#193;!           > 48 68 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000121C1FB60F0, 16 bytes long.
 Data: < h&#251;&#193;!           > 20 68 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000121C1FB5FB0, 16 bytes long.
 Data: <&#248;g&#251;&#193;!           > F8 67 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000121C1FB6500, 16 bytes long.
 Data: <&#208;g&#251;&#193;!           > D0 67 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000121C1FB4C40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000121C1FB5EC0, 16 bytes long.
 Data: <X&#239;&#249;&#193;!           > 58 EF F9 C1 21 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000121C1FB0850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000121C1FB5920, 16 bytes long.
 Data: <0&#239;&#249;&#193;!           > 30 EF F9 C1 21 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000121C1FB5C40, 16 bytes long.
 Data: < &#239;&#249;&#193;!           > 08 EF F9 C1 21 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000121C1FB62D0, 16 bytes long.
 Data: <&#224;&#238;&#249;&#193;!           > E0 EE F9 C1 21 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000121C1FB5BA0, 16 bytes long.
 Data: <&#184;&#238;&#249;&#193;!           > B8 EE F9 C1 21 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000121C1FB56A0, 16 bytes long.
 Data: < &#238;&#249;&#193;!           > 90 EE F9 C1 21 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000121C1FB64B0, 16 bytes long.
 Data: <h&#238;&#249;&#193;!           > 68 EE F9 C1 21 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000121C1FB0670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000121C1FB5BF0, 16 bytes long.
 Data: <@&#238;&#249;&#193;!           > 40 EE F9 C1 21 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000121C1F9EE40, 320 bytes long.
 Data: <&#240;[&#251;&#193;!   p &#251;&#193;!   > F0 5B FB C1 21 01 00 00 70 06 FB C1 21 01 00 00 
{274} normal block at 0x00000121C1FB5F60, 16 bytes long.
 Data: <&#176;g&#251;&#193;!           > B0 67 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000121C1FB6460, 16 bytes long.
 Data: < g&#251;&#193;!           > 88 67 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000121C1FB0970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000121C1FB5DD0, 16 bytes long.
 Data: <`g&#251;&#193;!           > 60 67 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000121C1FAFBF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000121C1FB5D80, 16 bytes long.
 Data: <&#168;f&#251;&#193;!           > A8 66 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000121C1FB6280, 16 bytes long.
 Data: < f&#251;&#193;!           > 80 66 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000121C1FB6410, 16 bytes long.
 Data: <Xf&#251;&#193;!           > 58 66 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000121C1FB63C0, 16 bytes long.
 Data: <0f&#251;&#193;!           > 30 66 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000121C1FB60A0, 16 bytes long.
 Data: < f&#251;&#193;!           > 08 66 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000121C1FB5600, 16 bytes long.
 Data: <&#224;e&#251;&#193;!           > E0 65 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000121C1FB6050, 16 bytes long.
 Data: <&#224;N&#251;&#193;!           > E0 4E FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000121C1FB4EE0, 40 bytes long.
 Data: <P`&#251;&#193;!   &#208; &#223;&#195;!   > 50 60 FB C1 21 01 00 00 D0 7F DF C3 21 01 00 00 
{260} normal block at 0x00000121C1FB6370, 16 bytes long.
 Data: <&#192;e&#251;&#193;!           > C0 65 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000121C1FB5F10, 16 bytes long.
 Data: < e&#251;&#193;!           > 98 65 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000121C1FAFB90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000121C1FB5B50, 16 bytes long.
 Data: <pe&#251;&#193;!           > 70 65 FB C1 21 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000121C1FB6570, 992 bytes long.
 Data: <P[&#251;&#193;!    &#251;&#250;&#193;!   > 50 5B FB C1 21 01 00 00 90 FB FA C1 21 01 00 00 
{92} normal block at 0x00000121C1FB0730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000121C1FAF780, 16 bytes long.
 Data: <&#240;&#229;&#249;&#193;!           > F0 E5 F9 C1 21 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000121C1F9E5F0, 40 bytes long.
 Data: < &#247;&#250;&#193;!   0 &#251;&#193;!   > 80 F7 FA C1 21 01 00 00 30 07 FB C1 21 01 00 00 
{69} normal block at 0x00000121C1FAECE0, 16 bytes long.
 Data: < &#234;W &#247;           > 80 EA 57 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000121C1FAF8C0, 16 bytes long.
 Data: <@&#233;W &#247;           > 40 E9 57 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000121C1FAEB00, 16 bytes long.
 Data: <&#248;WT &#247;           > F8 57 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000121C1FAF230, 16 bytes long.
 Data: <&#216;WT &#247;           > D8 57 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000121C1FAEC90, 16 bytes long.
 Data: <P T &#247;           > 50 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000121C1FAF640, 16 bytes long.
 Data: <0 T &#247;           > 30 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000121C1FAF3C0, 16 bytes long.
 Data: <&#224; T &#247;           > E0 02 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000121C1FAEF10, 16 bytes long.
 Data: <  T &#247;           > 10 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000121C1FAEFB0, 16 bytes long.
 Data: <p T &#247;           > 70 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000121C1FAF5A0, 16 bytes long.
 Data: < &#192;R &#247;           > 18 C0 52 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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