Task 38668752

Name test_684-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND1343_1
Workunit 31611157
Created 25 Oct 2026, 12:39:50 UTC
Sent 25 Oct 2026, 12:39:53 UTC
Report deadline 30 Oct 2026, 12:39:53 UTC
Received 25 Oct 2026, 16:50:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652765
Run time 1 hours 19 min
CPU time 1 hours 17 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.48 MB
Peak swap size 12.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:33:48 (16344): wrapper (7.9.26016): starting
16:33:48 (16344): 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
16:33:51 (16344): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:33:51 (16344): 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
17:50:09 (16344): C:/Windows/system32/cmd.exe exited; CPU time 4662.921875
17:50:09 (16344): 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: 54529055 bytes.
Dumping objects ->
{3835186} normal block at 0x0000025E08E34790, 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 0x0000025E08E34720, 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 0x0000025E08E346B0, 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 0x0000025E08E345D0, 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 0x0000025E08E34CD0, 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 0x0000025E0ABA54F0, 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 0x0000025E08E2F770, 8 bytes long.
 Data: <  -	^   > 00 00 2D 09 5E 02 00 00 
{3833951} normal block at 0x0000025E08E2F220, 8 bytes long.
 Data: <@4&#192; ^   > 40 34 C0 0A 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000025E08E30870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025E08E25C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000025E08E356F0, 16 bytes long.
 Data: <&#184;T&#227; ^           > B8 54 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025E08E35D30, 16 bytes long.
 Data: < T&#227; ^           > 90 54 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025E08E2E330, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000025E08E35920, 16 bytes long.
 Data: <hT&#227; ^           > 68 54 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025E08E35B50, 16 bytes long.
 Data: <@T&#227; ^           > 40 54 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025E08E363C0, 16 bytes long.
 Data: < T&#227; ^           > 18 54 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025E08E35A60, 16 bytes long.
 Data: <&#240;S&#227; ^           > F0 53 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025E08E34B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000025E08E35650, 16 bytes long.
 Data: <X&#238;&#225; ^           > 58 EE E1 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025E08E2E930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000025E08E360A0, 16 bytes long.
 Data: <0&#238;&#225; ^           > 30 EE E1 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025E08E36410, 16 bytes long.
 Data: < &#238;&#225; ^           > 08 EE E1 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025E08E364B0, 16 bytes long.
 Data: <&#224;&#237;&#225; ^           > E0 ED E1 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025E08E35DD0, 16 bytes long.
 Data: <&#184;&#237;&#225; ^           > B8 ED E1 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025E08E36370, 16 bytes long.
 Data: < &#237;&#225; ^           > 90 ED E1 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025E08E36230, 16 bytes long.
 Data: <h&#237;&#225; ^           > 68 ED E1 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025E08E2E8D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000025E08E358D0, 16 bytes long.
 Data: <@&#237;&#225; ^           > 40 ED E1 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025E08E1ED40, 320 bytes long.
 Data: <&#208;X&#227; ^   &#208;&#232;&#226; ^   > D0 58 E3 08 5E 02 00 00 D0 E8 E2 08 5E 02 00 00 
{271} normal block at 0x0000025E08E35BA0, 16 bytes long.
 Data: <&#208;S&#227; ^           > D0 53 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025E08E35880, 16 bytes long.
 Data: <&#168;S&#227; ^           > A8 53 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025E08E2E2D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000025E08E35EC0, 16 bytes long.
 Data: < S&#227; ^           > 80 53 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025E08E2E390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000025E08E35C40, 16 bytes long.
 Data: <&#200;R&#227; ^           > C8 52 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025E08E36280, 16 bytes long.
 Data: <&#160;R&#227; ^           > A0 52 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025E08E36460, 16 bytes long.
 Data: <xR&#227; ^           > 78 52 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025E08E30080, 16 bytes long.
 Data: <PR&#227; ^           > 50 52 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025E08E2FAE0, 16 bytes long.
 Data: <(R&#227; ^           > 28 52 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025E08E2F900, 16 bytes long.
 Data: < R&#227; ^           > 00 52 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025E08E2F860, 16 bytes long.
 Data: < H&#227; ^           > 00 48 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025E08E34800, 40 bytes long.
 Data: <`&#248;&#226; ^   &#240;T&#186; ^   > 60 F8 E2 08 5E 02 00 00 F0 54 BA 0A 5E 02 00 00 
{257} normal block at 0x0000025E08E2FEA0, 16 bytes long.
 Data: <&#224;Q&#227; ^           > E0 51 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025E08E2FD60, 16 bytes long.
 Data: <&#184;Q&#227; ^           > B8 51 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025E08E2EFF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000025E08E2F360, 16 bytes long.
 Data: < Q&#227; ^           > 90 51 E3 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025E08E35190, 992 bytes long.
 Data: <`&#243;&#226; ^   &#240;&#239;&#226; ^   > 60 F3 E2 08 5E 02 00 00 F0 EF E2 08 5E 02 00 00 
{89} normal block at 0x0000025E08E2E990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000025E08E30030, 16 bytes long.
 Data: <&#160;&#192;&#225; ^           > A0 C0 E1 08 5E 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000025E08E1C0A0, 40 bytes long.
 Data: <0 &#227; ^    &#233;&#226; ^   > 30 00 E3 08 5E 02 00 00 90 E9 E2 08 5E 02 00 00 
{66} normal block at 0x0000025E08E2F4F0, 16 bytes long.
 Data: < &#234;Q&#195;&#247;           > 80 EA 51 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025E08E2F720, 16 bytes long.
 Data: <@&#233;Q&#195;&#247;           > 40 E9 51 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025E08E2FE50, 16 bytes long.
 Data: <&#248;WN&#195;&#247;           > F8 57 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025E08E2F5E0, 16 bytes long.
 Data: <&#216;WN&#195;&#247;           > D8 57 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025E08E2FF40, 16 bytes long.
 Data: <P N&#195;&#247;           > 50 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025E08E2F7C0, 16 bytes long.
 Data: <0 N&#195;&#247;           > 30 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025E08E2F6D0, 16 bytes long.
 Data: <&#224; N&#195;&#247;           > E0 02 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025E08E2F450, 16 bytes long.
 Data: <  N&#195;&#247;           > 10 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025E08E2F270, 16 bytes long.
 Data: <p N&#195;&#247;           > 70 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025E08E2F4A0, 16 bytes long.
 Data: < &#192;L&#195;&#247;           > 18 C0 4C C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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