Task 38681009

Name test_788-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND6774_0
Workunit 31622699
Created 27 Oct 2026, 2:14:56 UTC
Sent 27 Oct 2026, 2:14:59 UTC
Report deadline 1 Nov 2026, 2:14:59 UTC
Received 27 Oct 2026, 6:46:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 1 hours 2 min 12 sec
CPU time 1 hours 2 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.00 MB
Peak swap size 11.48 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:39:56 (17672): wrapper (7.9.26016): starting
06:39:56 (17672): 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
06:39:58 (17672): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:39:58 (17672): 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\29\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\29\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
07:45:11 (17672): C:/Windows/system32/cmd.exe exited; CPU time 3732.562500
07:45:11 (17672): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 58485743 bytes.
Dumping objects ->
{3835271} normal block at 0x000001B7B5C38A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001B7B5C39070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001B7B5C39460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x000001B7B5C393F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001B7B5C38F90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x000001B7B5BDBB20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001B7B5C3D7A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835182} normal block at 0x000001B7B3F562E0, 8 bytes long.
 Data: <  &#233;&#179;&#183;   > 00 00 E9 B3 B7 01 00 00 
{3834555} normal block at 0x000001B7B5C3D0C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001B7B3F563D0, 8 bytes long.
 Data: <&#176;s&#252;&#179;&#183;   > B0 73 FC B3 B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001B7B3F61010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B7B3F5C1E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001B7B3F62FA0, 16 bytes long.
 Data: < 7&#246;&#179;&#183;           > 88 37 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B7B3F625F0, 16 bytes long.
 Data: <`7&#246;&#179;&#183;           > 60 37 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B7B3F5CE20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001B7B3F62960, 16 bytes long.
 Data: <87&#246;&#179;&#183;           > 38 37 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B7B3F62230, 16 bytes long.
 Data: < 7&#246;&#179;&#183;           > 10 37 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B7B3F62D70, 16 bytes long.
 Data: <&#232;6&#246;&#179;&#183;           > E8 36 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B7B3F62640, 16 bytes long.
 Data: <&#192;6&#246;&#179;&#183;           > C0 36 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B7B3F5B150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001B7B3F621E0, 16 bytes long.
 Data: <&#168;&#178;&#244;&#179;&#183;           > A8 B2 F4 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B7B3F5D060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001B7B3F62B90, 16 bytes long.
 Data: < &#178;&#244;&#179;&#183;           > 80 B2 F4 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B7B3F620F0, 16 bytes long.
 Data: <X&#178;&#244;&#179;&#183;           > 58 B2 F4 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B7B3F62730, 16 bytes long.
 Data: <0&#178;&#244;&#179;&#183;           > 30 B2 F4 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B7B3F62F00, 16 bytes long.
 Data: < &#178;&#244;&#179;&#183;           > 08 B2 F4 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B7B3F62DC0, 16 bytes long.
 Data: <&#224;&#177;&#244;&#179;&#183;           > E0 B1 F4 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B7B3F62910, 16 bytes long.
 Data: <&#184;&#177;&#244;&#179;&#183;           > B8 B1 F4 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B7B3F5CEE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001B7B3F62CD0, 16 bytes long.
 Data: < &#177;&#244;&#179;&#183;           > 90 B1 F4 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B7B3F4B190, 320 bytes long.
 Data: <&#208;,&#246;&#179;&#183;   &#224;&#206;&#245;&#179;&#183;   > D0 2C F6 B3 B7 01 00 00 E0 CE F5 B3 B7 01 00 00 
{269} normal block at 0x000001B7B3F625A0, 16 bytes long.
 Data: <&#160;6&#246;&#179;&#183;           > A0 36 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B7B3F62500, 16 bytes long.
 Data: <x6&#246;&#179;&#183;           > 78 36 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B7B3F5CDC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001B7B3F62C80, 16 bytes long.
 Data: <P6&#246;&#179;&#183;           > 50 36 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B7B3F5D540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001B7B3F62AF0, 16 bytes long.
 Data: < 5&#246;&#179;&#183;           > 98 35 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B7B3F62870, 16 bytes long.
 Data: <p5&#246;&#179;&#183;           > 70 35 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B7B3F62190, 16 bytes long.
 Data: <H5&#246;&#179;&#183;           > 48 35 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B7B3F62B40, 16 bytes long.
 Data: < 5&#246;&#179;&#183;           > 20 35 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B7B3F62460, 16 bytes long.
 Data: <&#248;4&#246;&#179;&#183;           > F8 34 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B7B3F620A0, 16 bytes long.
 Data: <&#208;4&#246;&#179;&#183;           > D0 34 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B7B3F62820, 16 bytes long.
 Data: <&#192;&#177;&#245;&#179;&#183;           > C0 B1 F5 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B7B3F5B1C0, 40 bytes long.
 Data: < (&#246;&#179;&#183;    &#187;&#189;&#181;&#183;   > 20 28 F6 B3 B7 01 00 00 20 BB BD B5 B7 01 00 00 
{255} normal block at 0x000001B7B3F62EB0, 16 bytes long.
 Data: <&#176;4&#246;&#179;&#183;           > B0 34 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B7B3F62320, 16 bytes long.
 Data: < 4&#246;&#179;&#183;           > 88 34 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B7B3F5C640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001B7B3F62140, 16 bytes long.
 Data: <`4&#246;&#179;&#183;           > 60 34 F6 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001B7B3F63460, 992 bytes long.
 Data: <@!&#246;&#179;&#183;   @&#198;&#245;&#179;&#183;   > 40 21 F6 B3 B7 01 00 00 40 C6 F5 B3 B7 01 00 00 
{87} normal block at 0x000001B7B3F5CBE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001B7B3F56A10, 16 bytes long.
 Data: < &#183;&#245;&#179;&#183;           > 00 B7 F5 B3 B7 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001B7B3F5B700, 40 bytes long.
 Data: < j&#245;&#179;&#183;   &#224;&#203;&#245;&#179;&#183;   > 10 6A F5 B3 B7 01 00 00 E0 CB F5 B3 B7 01 00 00 
{64} normal block at 0x000001B7B3F566F0, 16 bytes long.
 Data: < &#234;&#249;&#249;&#247;           > 80 EA F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B7B3F56EC0, 16 bytes long.
 Data: <@&#233;&#249;&#249;&#247;           > 40 E9 F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B7B3F56B00, 16 bytes long.
 Data: <&#248;W&#246;&#249;&#247;           > F8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B7B3F566A0, 16 bytes long.
 Data: <&#216;W&#246;&#249;&#247;           > D8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B7B3F56790, 16 bytes long.
 Data: <P &#246;&#249;&#247;           > 50 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B7B3F56740, 16 bytes long.
 Data: <0 &#246;&#249;&#247;           > 30 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B7B3F570A0, 16 bytes long.
 Data: <&#224; &#246;&#249;&#247;           > E0 02 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B7B3F57050, 16 bytes long.
 Data: <  &#246;&#249;&#247;           > 10 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B7B3F56A60, 16 bytes long.
 Data: <p &#246;&#249;&#247;           > 70 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B7B3F56600, 16 bytes long.
 Data: < &#192;&#244;&#249;&#247;           > 18 C0 F4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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