Task 38660649

Name test_1109-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND9056_1
Workunit 31602471
Created 24 Oct 2026, 14:30:42 UTC
Sent 24 Oct 2026, 17:24:49 UTC
Report deadline 29 Oct 2026, 17:24:49 UTC
Received 24 Oct 2026, 19:05:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639137
Run time 23 min 54 sec
CPU time 21 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,451.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.83 MB
Peak swap size 8.31 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:26:11 (8168): wrapper (7.9.26016): starting
21:26:11 (8168): 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
21:26:13 (8168): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:26:13 (8168): 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\10\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\10\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
21:48:49 (8168): C:/Windows/system32/cmd.exe exited; CPU time 1311.546875
21:48:49 (8168): 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: 36836221 bytes.
Dumping objects ->
{3835387} normal block at 0x000001CDC221D5F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x000001CDC221D190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x000001CDC04D5480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835354} normal block at 0x000001CDC04D4FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835343} normal block at 0x000001CDC04D4ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835312} normal block at 0x000001CDC226BA80, 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) : {3835299} normal block at 0x000001CDC04CDF10, 8 bytes long.
 Data: <  E&#192;&#205;   > 00 00 45 C0 CD 01 00 00 
{3833968} normal block at 0x000001CDC04CD920, 8 bytes long.
 Data: <`&#215;K&#192;&#205;   > 60 D7 4B C0 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CDC04D1450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CDC04C6330, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001CDC04D5AF0, 16 bytes long.
 Data: <&#232;lM&#192;&#205;           > E8 6C 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CDC04D6860, 16 bytes long.
 Data: <&#192;lM&#192;&#205;           > C0 6C 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CDC04D0880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001CDC04D61D0, 16 bytes long.
 Data: < lM&#192;&#205;           > 98 6C 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CDC04D60E0, 16 bytes long.
 Data: <plM&#192;&#205;           > 70 6C 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CDC04D6130, 16 bytes long.
 Data: <HlM&#192;&#205;           > 48 6C 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CDC04D5D70, 16 bytes long.
 Data: < lM&#192;&#205;           > 20 6C 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CDC04D51E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001CDC04D5B40, 16 bytes long.
 Data: <h&#147;L&#192;&#205;           > 68 93 4C C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CDC04D02E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001CDC04D6450, 16 bytes long.
 Data: <@&#147;L&#192;&#205;           > 40 93 4C C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CDC04D6950, 16 bytes long.
 Data: < &#147;L&#192;&#205;           > 18 93 4C C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CDC04D6040, 16 bytes long.
 Data: <&#240;&#146;L&#192;&#205;           > F0 92 4C C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CDC04D5CD0, 16 bytes long.
 Data: <&#200;&#146;L&#192;&#205;           > C8 92 4C C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CDC04D67C0, 16 bytes long.
 Data: <&#160;&#146;L&#192;&#205;           > A0 92 4C C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CDC04D5D20, 16 bytes long.
 Data: <x&#146;L&#192;&#205;           > 78 92 4C C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CDC04D0820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001CDC04D6270, 16 bytes long.
 Data: <P&#146;L&#192;&#205;           > 50 92 4C C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CDC04C9250, 320 bytes long.
 Data: <pbM&#192;&#205;     M&#192;&#205;   > 70 62 4D C0 CD 01 00 00 20 08 4D C0 CD 01 00 00 
{277} normal block at 0x000001CDC04D6590, 16 bytes long.
 Data: < lM&#192;&#205;           > 00 6C 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CDC04D6180, 16 bytes long.
 Data: <&#216;kM&#192;&#205;           > D8 6B 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CDC04CFB00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001CDC04D6630, 16 bytes long.
 Data: <&#176;kM&#192;&#205;           > B0 6B 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CDC04CFE60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001CDC04D6090, 16 bytes long.
 Data: <&#248;jM&#192;&#205;           > F8 6A 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CDC04D5AA0, 16 bytes long.
 Data: <&#208;jM&#192;&#205;           > D0 6A 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CDC04D6540, 16 bytes long.
 Data: <&#168;jM&#192;&#205;           > A8 6A 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CDC04D64F0, 16 bytes long.
 Data: < jM&#192;&#205;           > 80 6A 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CDC04D63B0, 16 bytes long.
 Data: <XjM&#192;&#205;           > 58 6A 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CDC04D5E10, 16 bytes long.
 Data: <0jM&#192;&#205;           > 30 6A 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CDC04D6360, 16 bytes long.
 Data: <&#160;SM&#192;&#205;           > A0 53 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CDC04D53A0, 40 bytes long.
 Data: <`cM&#192;&#205;    &#186;&&#194;&#205;   > 60 63 4D C0 CD 01 00 00 80 BA 26 C2 CD 01 00 00 
{263} normal block at 0x000001CDC04D6770, 16 bytes long.
 Data: < jM&#192;&#205;           > 10 6A 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CDC04D5F50, 16 bytes long.
 Data: <&#232;iM&#192;&#205;           > E8 69 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CDC04D0100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001CDC04D6400, 16 bytes long.
 Data: <&#192;iM&#192;&#205;           > C0 69 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CDC04D69C0, 992 bytes long.
 Data: < dM&#192;&#205;     M&#192;&#205;   > 00 64 4D C0 CD 01 00 00 00 01 4D C0 CD 01 00 00 
{95} normal block at 0x000001CDC04D07C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001CDC04CDA60, 16 bytes long.
 Data: <pQM&#192;&#205;           > 70 51 4D C0 CD 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CDC04D5170, 40 bytes long.
 Data: <`&#218;L&#192;&#205;   &#192; M&#192;&#205;   > 60 DA 4C C0 CD 01 00 00 C0 07 4D C0 CD 01 00 00 
{72} normal block at 0x000001CDC04CE230, 16 bytes long.
 Data: < &#234;S&#210;&#247;           > 80 EA 53 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CDC04CD6F0, 16 bytes long.
 Data: <@&#233;S&#210;&#247;           > 40 E9 53 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CDC04CDB50, 16 bytes long.
 Data: <&#248;WP&#210;&#247;           > F8 57 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CDC04CDF60, 16 bytes long.
 Data: <&#216;WP&#210;&#247;           > D8 57 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CDC04CDE70, 16 bytes long.
 Data: <P P&#210;&#247;           > 50 04 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CDC04CE320, 16 bytes long.
 Data: <0 P&#210;&#247;           > 30 04 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CDC04CDE20, 16 bytes long.
 Data: <&#224; P&#210;&#247;           > E0 02 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CDC04CD790, 16 bytes long.
 Data: <  P&#210;&#247;           > 10 04 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CDC04CD650, 16 bytes long.
 Data: <p P&#210;&#247;           > 70 04 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CDC04CDCE0, 16 bytes long.
 Data: < &#192;N&#210;&#247;           > 18 C0 4E D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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