Task 38687121

Name test_826-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND5332_0
Workunit 31628527
Created 28 Oct 2026, 6:08:01 UTC
Sent 28 Oct 2026, 6:08:07 UTC
Report deadline 2 Nov 2026, 6:08:07 UTC
Received 28 Oct 2026, 8:34:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651581
Run time 2 hours 24 min 42 sec
CPU time 2 hours 12 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.48 MB
Peak swap size 5.17 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:14:21 (24872): wrapper (7.9.26016): starting
07:14:21 (24872): 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
07:14:23 (24872): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:14:23 (24872): 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\3\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\3\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
09:34:21 (24872): C:/Windows/system32/cmd.exe exited; CPU time 7952.015625
09:34:21 (24872): 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: 143069247 bytes.
Dumping objects ->
{3835364} normal block at 0x000001A1DF7E7240, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000001A1DF7E71D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x000001A1DF7E7630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x000001A1DF7E77F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001A1DF7BE870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x000001A1E1456540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001A1E146A6F0, 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) : {3835275} normal block at 0x000001A1DF788AB0, 8 bytes long.
 Data: <  q&#223;    > 00 00 71 DF A1 01 00 00 
{3834617} normal block at 0x000001A1E146A640, 102 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 0x000001A1DF7895F0, 8 bytes long.
 Data: <&#224; S&#225;    > E0 01 53 E1 A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A1DF7C1700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A1DF73F670, 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 0x000001A1DF7BFB10, 16 bytes long.
 Data: <&#232;&#242;{&#223;            > E8 F2 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A1DF7BF480, 16 bytes long.
 Data: <&#192;&#242;{&#223;            > C0 F2 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A1DF784230, 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 0x000001A1DF7BFF20, 16 bytes long.
 Data: < &#242;{&#223;            > 98 F2 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A1DF7BF430, 16 bytes long.
 Data: <p&#242;{&#223;            > 70 F2 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A1DF7C02E0, 16 bytes long.
 Data: <H&#242;{&#223;            > 48 F2 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A1DF7BF700, 16 bytes long.
 Data: < &#242;{&#223;            > 20 F2 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A1DF7BEF00, 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 0x000001A1DF7C01F0, 16 bytes long.
 Data: < Gx&#223;            > 08 47 78 DF A1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A1DF7836F0, 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 0x000001A1DF7BFBB0, 16 bytes long.
 Data: <&#224;Fx&#223;            > E0 46 78 DF A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A1DF7C0290, 16 bytes long.
 Data: <&#184;Fx&#223;            > B8 46 78 DF A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A1DF7BFB60, 16 bytes long.
 Data: < Fx&#223;            > 90 46 78 DF A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A1DF7BFED0, 16 bytes long.
 Data: <hFx&#223;            > 68 46 78 DF A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A1DF7BFE80, 16 bytes long.
 Data: <@Fx&#223;            > 40 46 78 DF A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A1DF7C0240, 16 bytes long.
 Data: < Fx&#223;            > 18 46 78 DF A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A1DF7841D0, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{276} normal block at 0x000001A1DF7C01A0, 16 bytes long.
 Data: <&#240;Ex&#223;            > F0 45 78 DF A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A1DF7845F0, 320 bytes long.
 Data: <&#160; |&#223;    &#208;Ax&#223;    > A0 01 7C DF A1 01 00 00 D0 41 78 DF A1 01 00 00 
{274} normal block at 0x000001A1DF7BFFC0, 16 bytes long.
 Data: < &#242;{&#223;            > 00 F2 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A1DF7BF6B0, 16 bytes long.
 Data: <&#216;&#241;{&#223;            > D8 F1 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A1DF783F90, 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 0x000001A1DF7BFAC0, 16 bytes long.
 Data: <&#176;&#241;{&#223;            > B0 F1 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A1DF784470, 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 0x000001A1DF7BFE30, 16 bytes long.
 Data: <&#248;&#240;{&#223;            > F8 F0 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A1DF7BFDE0, 16 bytes long.
 Data: <&#208;&#240;{&#223;            > D0 F0 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A1DF7C0380, 16 bytes long.
 Data: <&#168;&#240;{&#223;            > A8 F0 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A1DF7BFA70, 16 bytes long.
 Data: < &#240;{&#223;            > 80 F0 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A1DF7C0330, 16 bytes long.
 Data: <X&#240;{&#223;            > 58 F0 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A1DF789550, 16 bytes long.
 Data: <0&#240;{&#223;            > 30 F0 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A1DF789500, 16 bytes long.
 Data: <`&#236;{&#223;            > 60 EC 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A1DF7BEC60, 40 bytes long.
 Data: < &#149;x&#223;    @eE&#225;    > 00 95 78 DF A1 01 00 00 40 65 45 E1 A1 01 00 00 
{260} normal block at 0x000001A1DF789320, 16 bytes long.
 Data: < &#240;{&#223;            > 10 F0 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A1DF7892D0, 16 bytes long.
 Data: <&#232;&#239;{&#223;            > E8 EF 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A1DF784110, 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 0x000001A1DF788C90, 16 bytes long.
 Data: <&#192;&#239;{&#223;            > C0 EF 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A1DF7BEFC0, 992 bytes long.
 Data: < &#140;x&#223;     Ax&#223;    > 90 8C 78 DF A1 01 00 00 10 41 78 DF A1 01 00 00 
{92} normal block at 0x000001A1DF783C90, 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 0x000001A1DF788EC0, 16 bytes long.
 Data: <&#224;&#232;{&#223;            > E0 E8 7B DF A1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A1DF7BE8E0, 40 bytes long.
 Data: <&#192;&#142;x&#223;     <x&#223;    > C0 8E 78 DF A1 01 00 00 90 3C 78 DF A1 01 00 00 
{69} normal block at 0x000001A1DF7891E0, 16 bytes long.
 Data: < &#234;&#172;n&#246;           > 80 EA AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A1DF789410, 16 bytes long.
 Data: <@&#233;&#172;n&#246;           > 40 E9 AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A1DF789A00, 16 bytes long.
 Data: <&#248;W&#169;n&#246;           > F8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A1DF788B50, 16 bytes long.
 Data: <&#216;W&#169;n&#246;           > D8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A1DF789640, 16 bytes long.
 Data: <P &#169;n&#246;           > 50 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A1DF788F60, 16 bytes long.
 Data: <0 &#169;n&#246;           > 30 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A1DF7893C0, 16 bytes long.
 Data: <&#224; &#169;n&#246;           > E0 02 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A1DF789370, 16 bytes long.
 Data: <  &#169;n&#246;           > 10 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A1DF789280, 16 bytes long.
 Data: <p &#169;n&#246;           > 70 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A1DF788E20, 16 bytes long.
 Data: < &#192;&#167;n&#246;           > 18 C0 A7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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