Task 38679404

Name test_61-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND2879_0
Workunit 31621180
Created 26 Oct 2026, 20:26:34 UTC
Sent 26 Oct 2026, 20:26:38 UTC
Report deadline 31 Oct 2026, 20:26:38 UTC
Received 26 Oct 2026, 21:22:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592657
Run time 29 min 20 sec
CPU time 27 min
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,585.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.28 MB
Peak swap size 10.01 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:53:28 (45532): wrapper (7.9.26016): starting
16:53:28 (45532): 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
16:53:29 (45532): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:53:29 (45532): 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
17:21:38 (45532): C:/Windows/system32/cmd.exe exited; CPU time 1620.546875
17:21:38 (45532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 50746051 bytes.
Dumping objects ->
{3835253} normal block at 0x000001913AA34EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001913AA35420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001913AA355E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x000001913AA34F50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001913AA35880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x000001913A98CE00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835165} normal block at 0x0000019138DAD3E0, 8 bytes long.
 Data: <  &#210;8&#145;   > 00 00 D2 38 91 01 00 00 
{3833995} normal block at 0x0000019138DACD00, 8 bytes long.
 Data: <@&#166;&#162;:&#145;   > 40 A6 A2 3A 91 01 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x0000019138DA8340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x0000019138DA8FF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x0000019138DB5560, 16 bytes long.
 Data: <hf&#219;8&#145;           > 68 66 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000019138DB5470, 16 bytes long.
 Data: <@f&#219;8&#145;           > 40 66 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000019138DAF2D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x0000019138DB5A60, 16 bytes long.
 Data: < f&#219;8&#145;           > 18 66 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000019138DB53D0, 16 bytes long.
 Data: <&#240;e&#219;8&#145;           > F0 65 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000019138DB5790, 16 bytes long.
 Data: <&#200;e&#219;8&#145;           > C8 65 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000019138DB54C0, 16 bytes long.
 Data: <&#160;e&#219;8&#145;           > A0 65 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000019138DAF930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x0000019138DB60F0, 16 bytes long.
 Data: < &#217;&#217;8&#145;           > 98 D9 D9 38 91 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000019138DAF150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x0000019138DB56F0, 16 bytes long.
 Data: <p&#217;&#217;8&#145;           > 70 D9 D9 38 91 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000019138DB5E20, 16 bytes long.
 Data: <H&#217;&#217;8&#145;           > 48 D9 D9 38 91 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000019138DB5F60, 16 bytes long.
 Data: < &#217;&#217;8&#145;           > 20 D9 D9 38 91 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019138DB5DD0, 16 bytes long.
 Data: <&#248;&#216;&#217;8&#145;           > F8 D8 D9 38 91 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019138DB5420, 16 bytes long.
 Data: <&#208;&#216;&#217;8&#145;           > D0 D8 D9 38 91 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019138DB5650, 16 bytes long.
 Data: <&#168;&#216;&#217;8&#145;           > A8 D8 D9 38 91 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019138DAE8B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x0000019138DB6000, 16 bytes long.
 Data: < &#216;&#217;8&#145;           > 80 D8 D9 38 91 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019138D9D880, 320 bytes long.
 Data: < `&#219;8&#145;   &#176;&#232;&#218;8&#145;   > 00 60 DB 38 91 01 00 00 B0 E8 DA 38 91 01 00 00 
{293} normal block at 0x0000019138DB57E0, 16 bytes long.
 Data: < e&#219;8&#145;           > 80 65 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019138DB5830, 16 bytes long.
 Data: <Xe&#219;8&#145;           > 58 65 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019138DAF450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x0000019138DB5880, 16 bytes long.
 Data: <0e&#219;8&#145;           > 30 65 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019138DAF4B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x0000019138DB62D0, 16 bytes long.
 Data: <xd&#219;8&#145;           > 78 64 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019138DB5D80, 16 bytes long.
 Data: <Pd&#219;8&#145;           > 50 64 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019138DB5380, 16 bytes long.
 Data: <(d&#219;8&#145;           > 28 64 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019138DB5C40, 16 bytes long.
 Data: < d&#219;8&#145;           > 00 64 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019138DB58D0, 16 bytes long.
 Data: <&#216;c&#219;8&#145;           > D8 63 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019138DB5EC0, 16 bytes long.
 Data: <&#176;c&#219;8&#145;           > B0 63 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019138DB5B50, 16 bytes long.
 Data: <`&#251;&#218;8&#145;           > 60 FB DA 38 91 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019138DAFB60, 40 bytes long.
 Data: <P[&#219;8&#145;    &#206; :&#145;   > 50 5B DB 38 91 01 00 00 00 CE 98 3A 91 01 00 00 
{279} normal block at 0x0000019138DB5E70, 16 bytes long.
 Data: < c&#219;8&#145;           > 90 63 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019138DB5B00, 16 bytes long.
 Data: <hc&#219;8&#145;           > 68 63 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019138DAF6F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x0000019138DB5D30, 16 bytes long.
 Data: <@c&#219;8&#145;           > 40 63 DB 38 91 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019138DB6340, 992 bytes long.
 Data: <0]&#219;8&#145;   &#240;&#246;&#218;8&#145;   > 30 5D DB 38 91 01 00 00 F0 F6 DA 38 91 01 00 00 
{111} normal block at 0x0000019138DAF030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x0000019138DAD6B0, 16 bytes long.
 Data: < &#253;&#218;8&#145;           > 20 FD DA 38 91 01 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x0000019138DAFD20, 40 bytes long.
 Data: <&#176;&#214;&#218;8&#145;   0&#240;&#218;8&#145;   > B0 D6 DA 38 91 01 00 00 30 F0 DA 38 91 01 00 00 
{88} normal block at 0x0000019138DAD7F0, 16 bytes long.
 Data: < &#234;r"&#247;           > 80 EA 72 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000019138DAD7A0, 16 bytes long.
 Data: <@&#233;r"&#247;           > 40 E9 72 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000019138DAD480, 16 bytes long.
 Data: <&#248;Wo"&#247;           > F8 57 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000019138DAD2A0, 16 bytes long.
 Data: <&#216;Wo"&#247;           > D8 57 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000019138DAC8A0, 16 bytes long.
 Data: <P o"&#247;           > 50 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000019138DACA80, 16 bytes long.
 Data: <0 o"&#247;           > 30 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000019138DAC9E0, 16 bytes long.
 Data: <&#224; o"&#247;           > E0 02 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000019138DAD660, 16 bytes long.
 Data: <  o"&#247;           > 10 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000019138DACC10, 16 bytes long.
 Data: <p o"&#247;           > 70 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000019138DACDF0, 16 bytes long.
 Data: < &#192;m"&#247;           > 18 C0 6D 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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