Task 38677989

Name test_739-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND5626_0
Workunit 31619834
Created 26 Oct 2026, 16:01:29 UTC
Sent 26 Oct 2026, 16:01:31 UTC
Report deadline 31 Oct 2026, 16:01:31 UTC
Received 26 Oct 2026, 16:30:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641471
Run time 22 min 3 sec
CPU time 20 min 22 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,609.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.93 MB
Peak swap size 8.48 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:07:44 (12828): wrapper (7.9.26016): starting
16:07:44 (12828): 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
16:07:45 (12828): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:07:45 (12828): 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\15\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\15\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
16:29:00 (12828): C:/Windows/system32/cmd.exe exited; CPU time 1222.187500
16:29:00 (12828): 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: 22203739 bytes.
Dumping objects ->
{3835253} normal block at 0x000001D9F10ECFF0, 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 0x000001D9EF2C4880, 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 0x000001D9EF2C4B90, 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 0x000001D9EF2C4730, 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 0x000001D9EF2C46C0, 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 0x000001D9F113AAC0, 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 0x000001D9EF2BF920, 8 bytes long.
 Data: <  ~&#239;&#217;   > 00 00 7E EF D9 01 00 00 
{3833961} normal block at 0x000001D9EF2C0000, 8 bytes long.
 Data: <&#160;H &#241;&#217;   > A0 48 19 F1 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D9EF2C1560, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D9EF2B6410, 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 0x000001D9EF2C65A0, 16 bytes long.
 Data: <&#168;U,&#239;&#217;           > A8 55 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D9EF2C6460, 16 bytes long.
 Data: < U,&#239;&#217;           > 80 55 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D9EF2BE8A0, 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 0x000001D9EF2C5740, 16 bytes long.
 Data: <XU,&#239;&#217;           > 58 55 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D9EF2C5F10, 16 bytes long.
 Data: <0U,&#239;&#217;           > 30 55 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9EF2C5B50, 16 bytes long.
 Data: < U,&#239;&#217;           > 08 55 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D9EF2C6230, 16 bytes long.
 Data: <&#224;T,&#239;&#217;           > E0 54 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9EF2C4A40, 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 0x000001D9EF2C5BF0, 16 bytes long.
 Data: <&#248;&#244;*&#239;&#217;           > F8 F4 2A EF D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9EF2BF320, 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 0x000001D9EF2C6500, 16 bytes long.
 Data: <&#208;&#244;*&#239;&#217;           > D0 F4 2A EF D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9EF2C5FB0, 16 bytes long.
 Data: <&#168;&#244;*&#239;&#217;           > A8 F4 2A EF D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9EF2C5B00, 16 bytes long.
 Data: < &#244;*&#239;&#217;           > 80 F4 2A EF D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D9EF2C6640, 16 bytes long.
 Data: <X&#244;*&#239;&#217;           > 58 F4 2A EF D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9EF2C5920, 16 bytes long.
 Data: <0&#244;*&#239;&#217;           > 30 F4 2A EF D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9EF2C5EC0, 16 bytes long.
 Data: < &#244;*&#239;&#217;           > 08 F4 2A EF D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9EF2BF620, 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 0x000001D9EF2C56F0, 16 bytes long.
 Data: <&#224;&#243;*&#239;&#217;           > E0 F3 2A EF D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9EF2AF3E0, 320 bytes long.
 Data: <&#240;V,&#239;&#217;    &#246;+&#239;&#217;   > F0 56 2C EF D9 01 00 00 20 F6 2B EF D9 01 00 00 
{276} normal block at 0x000001D9EF2C6280, 16 bytes long.
 Data: <&#192;T,&#239;&#217;           > C0 54 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D9EF2C58D0, 16 bytes long.
 Data: < T,&#239;&#217;           > 98 54 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9EF2BECC0, 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 0x000001D9EF2C5A60, 16 bytes long.
 Data: <pT,&#239;&#217;           > 70 54 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9EF2BED80, 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 0x000001D9EF2C5970, 16 bytes long.
 Data: <&#184;S,&#239;&#217;           > B8 53 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9EF2C5C40, 16 bytes long.
 Data: < S,&#239;&#217;           > 90 53 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9EF2C6410, 16 bytes long.
 Data: <hS,&#239;&#217;           > 68 53 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9EF2C60F0, 16 bytes long.
 Data: <@S,&#239;&#217;           > 40 53 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9EF2BFF60, 16 bytes long.
 Data: < S,&#239;&#217;           > 18 53 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9EF2BFDD0, 16 bytes long.
 Data: <&#240;R,&#239;&#217;           > F0 52 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9EF2BFD80, 16 bytes long.
 Data: < K,&#239;&#217;           > 20 4B 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9EF2C4B20, 40 bytes long.
 Data: < &#253;+&#239;&#217;   &#192;&#170; &#241;&#217;   > 80 FD 2B EF D9 01 00 00 C0 AA 13 F1 D9 01 00 00 
{262} normal block at 0x000001D9EF2C01E0, 16 bytes long.
 Data: <&#208;R,&#239;&#217;           > D0 52 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D9EF2C0320, 16 bytes long.
 Data: <&#168;R,&#239;&#217;           > A8 52 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9EF2BEA20, 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 0x000001D9EF2BFCE0, 16 bytes long.
 Data: < R,&#239;&#217;           > 80 52 2C EF D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D9EF2C5280, 992 bytes long.
 Data: <&#224;&#252;+&#239;&#217;    &#234;+&#239;&#217;   > E0 FC 2B EF D9 01 00 00 20 EA 2B EF D9 01 00 00 
{94} normal block at 0x000001D9EF2BF2C0, 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 0x000001D9EF2C0050, 16 bytes long.
 Data: <&#192;&#229;*&#239;&#217;           > C0 E5 2A EF D9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D9EF2AE5C0, 40 bytes long.
 Data: <P ,&#239;&#217;   &#192;&#242;+&#239;&#217;   > 50 00 2C EF D9 01 00 00 C0 F2 2B EF D9 01 00 00 
{71} normal block at 0x000001D9EF2C05A0, 16 bytes long.
 Data: < &#234;tx&#247;           > 80 EA 74 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D9EF2C05F0, 16 bytes long.
 Data: <@&#233;tx&#247;           > 40 E9 74 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D9EF2C0190, 16 bytes long.
 Data: <&#248;Wqx&#247;           > F8 57 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D9EF2C00F0, 16 bytes long.
 Data: <&#216;Wqx&#247;           > D8 57 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D9EF2C0140, 16 bytes long.
 Data: <P qx&#247;           > 50 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D9EF2BFBA0, 16 bytes long.
 Data: <0 qx&#247;           > 30 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D9EF2BFA10, 16 bytes long.
 Data: <&#224; qx&#247;           > E0 02 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D9EF2BFC40, 16 bytes long.
 Data: <  qx&#247;           > 10 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9EF2BFA60, 16 bytes long.
 Data: <p qx&#247;           > 70 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9EF2C0550, 16 bytes long.
 Data: < &#192;ox&#247;           > 18 C0 6F 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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