Task 38671406

Name test_985-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND4642_0
Workunit 31613612
Created 25 Oct 2026, 20:26:10 UTC
Sent 25 Oct 2026, 20:26:11 UTC
Report deadline 30 Oct 2026, 20:26:11 UTC
Received 25 Oct 2026, 22:12:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627736
Run time 1 hours 22 min 1 sec
CPU time 1 hours 20 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,258.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.30 MB
Peak swap size 9.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:50:12 (34372): wrapper (7.9.26016): starting
15:50:12 (34372): 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
15:50:13 (34372): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:50:13 (34372): 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\2\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\2\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
17:11:13 (34372): C:/Windows/system32/cmd.exe exited; CPU time 4855.265625
17:11:13 (34372): 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: 94748243 bytes.
Dumping objects ->
{3835186} normal block at 0x000001FF6B32CCE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001FF69544910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001FF695448A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x000001FF69544830, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001FF69544750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x000001FF6B376320, 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) : {3835098} normal block at 0x000001FF6953ED30, 8 bytes long.
 Data: <  &#179;i&#255;   > 00 00 B3 69 FF 01 00 00 
{3833959} normal block at 0x000001FF6953E8D0, 8 bytes long.
 Data: <&#208;;=k&#255;   > D0 3B 3D 6B FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FF69540580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FF695360F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001FF69545FD0, 16 bytes long.
 Data: < dTi&#255;           > 08 64 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FF69545B20, 16 bytes long.
 Data: <&#224;cTi&#255;           > E0 63 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FF6953F490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001FF695453A0, 16 bytes long.
 Data: <&#184;cTi&#255;           > B8 63 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FF69545AD0, 16 bytes long.
 Data: < cTi&#255;           > 90 63 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FF69545670, 16 bytes long.
 Data: <hcTi&#255;           > 68 63 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FF69545A80, 16 bytes long.
 Data: <@cTi&#255;           > 40 63 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FF69544360, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001FF695458F0, 16 bytes long.
 Data: <&#216; Si&#255;           > D8 8D 53 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FF6953FA30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001FF69545990, 16 bytes long.
 Data: <&#176; Si&#255;           > B0 8D 53 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FF69545760, 16 bytes long.
 Data: <  Si&#255;           > 88 8D 53 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FF69545440, 16 bytes long.
 Data: <` Si&#255;           > 60 8D 53 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF695456C0, 16 bytes long.
 Data: <8 Si&#255;           > 38 8D 53 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FF69545350, 16 bytes long.
 Data: <  Si&#255;           > 10 8D 53 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF695454E0, 16 bytes long.
 Data: <&#232;&#140;Si&#255;           > E8 8C 53 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF69540150, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001FF69545940, 16 bytes long.
 Data: <&#192;&#140;Si&#255;           > C0 8C 53 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF69538CC0, 320 bytes long.
 Data: <@YTi&#255;   P Ti&#255;   > 40 59 54 69 FF 01 00 00 50 01 54 69 FF 01 00 00 
{275} normal block at 0x000001FF69545530, 16 bytes long.
 Data: < cTi&#255;           > 20 63 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FF69545F30, 16 bytes long.
 Data: <&#248;bTi&#255;           > F8 62 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FF695400F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001FF69545EE0, 16 bytes long.
 Data: <&#208;bTi&#255;           > D0 62 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FF6953FCD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001FF695455D0, 16 bytes long.
 Data: < bTi&#255;           > 18 62 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FF69545A30, 16 bytes long.
 Data: <&#240;aTi&#255;           > F0 61 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF69545D00, 16 bytes long.
 Data: <&#200;aTi&#255;           > C8 61 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF69545580, 16 bytes long.
 Data: <&#160;aTi&#255;           > A0 61 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FF69545E40, 16 bytes long.
 Data: <xaTi&#255;           > 78 61 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF69545B70, 16 bytes long.
 Data: <PaTi&#255;           > 50 61 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FF695459E0, 16 bytes long.
 Data: <&#240;ITi&#255;           > F0 49 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF695449F0, 40 bytes long.
 Data: <&#224;YTi&#255;    c7k&#255;   > E0 59 54 69 FF 01 00 00 20 63 37 6B FF 01 00 00 
{261} normal block at 0x000001FF69545490, 16 bytes long.
 Data: <0aTi&#255;           > 30 61 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FF69546020, 16 bytes long.
 Data: < aTi&#255;           > 08 61 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FF6953F610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001FF695457B0, 16 bytes long.
 Data: <&#224;`Ti&#255;           > E0 60 54 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FF695460E0, 992 bytes long.
 Data: <&#176;WTi&#255;    &#246;Si&#255;   > B0 57 54 69 FF 01 00 00 10 F6 53 69 FF 01 00 00 
{93} normal block at 0x000001FF6953FC10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001FF6953EB00, 16 bytes long.
 Data: < &#229;Ri&#255;           > 20 E5 52 69 FF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FF6952E520, 40 bytes long.
 Data: < &#235;Si&#255;    &#252;Si&#255;   > 00 EB 53 69 FF 01 00 00 10 FC 53 69 FF 01 00 00 
{70} normal block at 0x000001FF6953EA60, 16 bytes long.
 Data: < &#234;&#236;&#151;&#246;           > 80 EA EC 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FF6953E830, 16 bytes long.
 Data: <@&#233;&#236;&#151;&#246;           > 40 E9 EC 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FF6953EEC0, 16 bytes long.
 Data: <&#248;W&#233;&#151;&#246;           > F8 57 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF6953EC90, 16 bytes long.
 Data: <&#216;W&#233;&#151;&#246;           > D8 57 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF6953EC40, 16 bytes long.
 Data: <P &#233;&#151;&#246;           > 50 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF6953E510, 16 bytes long.
 Data: <0 &#233;&#151;&#246;           > 30 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF6953F320, 16 bytes long.
 Data: <&#224; &#233;&#151;&#246;           > E0 02 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FF6953ECE0, 16 bytes long.
 Data: <  &#233;&#151;&#246;           > 10 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FF6953F0A0, 16 bytes long.
 Data: <p &#233;&#151;&#246;           > 70 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FF6953EE20, 16 bytes long.
 Data: < &#192;&#231;&#151;&#246;           > 18 C0 E7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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