Task 38668161

Name test_1620-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8891_2
Workunit 31606359
Created 25 Oct 2026, 10:51:12 UTC
Sent 25 Oct 2026, 10:51:19 UTC
Report deadline 30 Oct 2026, 10:51:19 UTC
Received 25 Oct 2026, 14:17:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 20 min 45 sec
CPU time 19 min 15 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 28,388.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.95 MB
Peak swap size 13.06 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:57:12 (63960): wrapper (7.9.26016): starting
08:57:12 (63960): 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
08:57:13 (63960): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:57:13 (63960): 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\26\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\26\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
09:16:50 (63960): C:/Windows/system32/cmd.exe exited; CPU time 1155.421875
09:16:50 (63960): 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: 33737373 bytes.
Dumping objects ->
{3835311} normal block at 0x00000260DFDEBA50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x00000260DFDEAEF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x00000260DFDEAE10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x00000260DFDEADA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x00000260DFDEB190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x00000260E1BAD650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000260E1C0EFD0, 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) : {3835222} normal block at 0x00000260DFDBE790, 8 bytes long.
 Data: <  G&#224;`   > 00 00 47 E0 60 02 00 00 
{3834575} normal block at 0x00000260E1C0E630, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000260DFDBEE70, 8 bytes long.
 Data: <&#176;H&#197;&#225;`   > B0 48 C5 E1 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000260DFDB6EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000260DFDB7B10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000260DFDC61A0, 16 bytes long.
 Data: <8X&#220;&#223;`           > 38 58 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000260DFDC62E0, 16 bytes long.
 Data: < X&#220;&#223;`           > 10 58 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000260DFDC04B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000260DFDC5BB0, 16 bytes long.
 Data: <&#232;W&#220;&#223;`           > E8 57 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000260DFDC5C00, 16 bytes long.
 Data: <&#192;W&#220;&#223;`           > C0 57 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000260DFDC6150, 16 bytes long.
 Data: < W&#220;&#223;`           > 98 57 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000260DFDC65B0, 16 bytes long.
 Data: <pW&#220;&#223;`           > 70 57 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000260DFDC39F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000260DFDC59D0, 16 bytes long.
 Data: <h&#163;&#219;&#223;`           > 68 A3 DB DF 60 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000260DFDC0870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000260DFDC5E30, 16 bytes long.
 Data: <@&#163;&#219;&#223;`           > 40 A3 DB DF 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000260DFDC5980, 16 bytes long.
 Data: < &#163;&#219;&#223;`           > 18 A3 DB DF 60 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000260DFDC6240, 16 bytes long.
 Data: <&#240;&#162;&#219;&#223;`           > F0 A2 DB DF 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000260DFDC5D90, 16 bytes long.
 Data: <&#200;&#162;&#219;&#223;`           > C8 A2 DB DF 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000260DFDC5DE0, 16 bytes long.
 Data: <&#160;&#162;&#219;&#223;`           > A0 A2 DB DF 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000260DFDC6100, 16 bytes long.
 Data: <x&#162;&#219;&#223;`           > 78 A2 DB DF 60 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000260DFDC0C90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000260DFDC5E80, 16 bytes long.
 Data: <P&#162;&#219;&#223;`           > 50 A2 DB DF 60 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000260DFDBA250, 320 bytes long.
 Data: < ^&#220;&#223;`     &#220;&#223;`   > 80 5E DC DF 60 02 00 00 90 0C DC DF 60 02 00 00 
{276} normal block at 0x00000260DFDC6510, 16 bytes long.
 Data: <PW&#220;&#223;`           > 50 57 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000260DFDC6290, 16 bytes long.
 Data: <(W&#220;&#223;`           > 28 57 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000260DFDC0150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000260DFDC6330, 16 bytes long.
 Data: < W&#220;&#223;`           > 00 57 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000260DFDC02D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000260DFDC66A0, 16 bytes long.
 Data: <HV&#220;&#223;`           > 48 56 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000260DFDC68D0, 16 bytes long.
 Data: < V&#220;&#223;`           > 20 56 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000260DFDC6880, 16 bytes long.
 Data: <&#248;U&#220;&#223;`           > F8 55 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000260DFDC6830, 16 bytes long.
 Data: <&#208;U&#220;&#223;`           > D0 55 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000260DFDC5A70, 16 bytes long.
 Data: <&#168;U&#220;&#223;`           > A8 55 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000260DFDBE6F0, 16 bytes long.
 Data: < U&#220;&#223;`           > 80 55 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000260DFDBE600, 16 bytes long.
 Data: < 9&#220;&#223;`           > 80 39 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000260DFDC3980, 40 bytes long.
 Data: < &#230;&#219;&#223;`   P&#214;&#186;&#225;`   > 00 E6 DB DF 60 02 00 00 50 D6 BA E1 60 02 00 00 
{262} normal block at 0x00000260DFDBE4C0, 16 bytes long.
 Data: <`U&#220;&#223;`           > 60 55 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000260DFDBF3C0, 16 bytes long.
 Data: <8U&#220;&#223;`           > 38 55 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000260DFDC0750, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000260DFDBF280, 16 bytes long.
 Data: < U&#220;&#223;`           > 10 55 DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000260DFDC5510, 992 bytes long.
 Data: < &#242;&#219;&#223;`   P &#220;&#223;`   > 80 F2 DB DF 60 02 00 00 50 07 DC DF 60 02 00 00 
{94} normal block at 0x00000260DFDBFD90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000260DFDBF320, 16 bytes long.
 Data: < =&#220;&#223;`           > 00 3D DC DF 60 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000260DFDC3D00, 40 bytes long.
 Data: < &#243;&#219;&#223;`    &#253;&#219;&#223;`   > 20 F3 DB DF 60 02 00 00 90 FD DB DF 60 02 00 00 
{71} normal block at 0x00000260DFDBE920, 16 bytes long.
 Data: < &#234; &#161;&#247;           > 80 EA 0A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000260DFDBEA10, 16 bytes long.
 Data: <@&#233; &#161;&#247;           > 40 E9 0A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000260DFDBEB50, 16 bytes long.
 Data: <&#248;W &#161;&#247;           > F8 57 07 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000260DFDBF140, 16 bytes long.
 Data: <&#216;W &#161;&#247;           > D8 57 07 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000260DFDBEBF0, 16 bytes long.
 Data: <P  &#161;&#247;           > 50 04 07 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000260DFDBE8D0, 16 bytes long.
 Data: <0  &#161;&#247;           > 30 04 07 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000260DFDBF050, 16 bytes long.
 Data: <&#224;  &#161;&#247;           > E0 02 07 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000260DFDBE880, 16 bytes long.
 Data: <   &#161;&#247;           > 10 04 07 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000260DFDBE560, 16 bytes long.
 Data: <p  &#161;&#247;           > 70 04 07 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000260DFDBE830, 16 bytes long.
 Data: < &#192; &#161;&#247;           > 18 C0 05 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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