Task 38683231

Name test_378-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND5074_0
Workunit 31624807
Created 27 Oct 2026, 11:00:09 UTC
Sent 27 Oct 2026, 11:00:15 UTC
Report deadline 1 Nov 2026, 11:00:15 UTC
Received 27 Oct 2026, 11:31:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 29 min 59 sec
CPU time 27 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,738.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.33 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:01:52 (23684): wrapper (7.9.26016): starting
11:01:52 (23684): 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
11:01:53 (23684): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:01:53 (23684): 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\1\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\1\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
11:30:44 (23684): C:/Windows/system32/cmd.exe exited; CPU time 1641.515625
11:30:44 (23684): 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: 26360895 bytes.
Dumping objects ->
{3835306} normal block at 0x000001CFF04F3590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001CFEE6748A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001CFEE674830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000001CFEE674BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001CFEE6747C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001CFF0467180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001CFF047EF70, 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) : {3835217} normal block at 0x000001CFEE6700B0, 8 bytes long.
 Data: <  &#186;&#238;&#207;   > 00 00 BA EE CF 01 00 00 
{3834571} normal block at 0x000001CFF047E520, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001CFEE670290, 8 bytes long.
 Data: < &#161;i&#238;&#207;   > 10 A1 69 EE CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CFEE6711B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CFEE666240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001CFEE6761B0, 16 bytes long.
 Data: <8fg&#238;&#207;           > 38 66 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CFEE675C10, 16 bytes long.
 Data: < fg&#238;&#207;           > 10 66 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CFEE66E8F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001CFEE675850, 16 bytes long.
 Data: <&#232;eg&#238;&#207;           > E8 65 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CFEE675F80, 16 bytes long.
 Data: <&#192;eg&#238;&#207;           > C0 65 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CFEE675D50, 16 bytes long.
 Data: < eg&#238;&#207;           > 98 65 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CFEE675EE0, 16 bytes long.
 Data: <peg&#238;&#207;           > 70 65 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CFEE674AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001CFEE676110, 16 bytes long.
 Data: <&#168; f&#238;&#207;           > A8 8F 66 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CFEE66F2B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001CFEE6755D0, 16 bytes long.
 Data: <  f&#238;&#207;           > 80 8F 66 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CFEE6758F0, 16 bytes long.
 Data: <X f&#238;&#207;           > 58 8F 66 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CFEE6760C0, 16 bytes long.
 Data: <0 f&#238;&#207;           > 30 8F 66 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CFEE675440, 16 bytes long.
 Data: <  f&#238;&#207;           > 08 8F 66 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CFEE675F30, 16 bytes long.
 Data: <&#224;&#142;f&#238;&#207;           > E0 8E 66 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CFEE6758A0, 16 bytes long.
 Data: <&#184;&#142;f&#238;&#207;           > B8 8E 66 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CFEE66EDD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001CFEE675B20, 16 bytes long.
 Data: < &#142;f&#238;&#207;           > 90 8E 66 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CFEE668E90, 320 bytes long.
 Data: < [g&#238;&#207;   &#208;&#237;f&#238;&#207;   > 20 5B 67 EE CF 01 00 00 D0 ED 66 EE CF 01 00 00 
{274} normal block at 0x000001CFEE6753F0, 16 bytes long.
 Data: <Peg&#238;&#207;           > 50 65 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CFEE675760, 16 bytes long.
 Data: <(eg&#238;&#207;           > 28 65 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CFEE66E830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001CFEE675710, 16 bytes long.
 Data: < eg&#238;&#207;           > 00 65 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CFEE66E890, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001CFEE675AD0, 16 bytes long.
 Data: <Hdg&#238;&#207;           > 48 64 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CFEE675BC0, 16 bytes long.
 Data: < dg&#238;&#207;           > 20 64 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFEE6762A0, 16 bytes long.
 Data: <&#248;cg&#238;&#207;           > F8 63 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CFEE676020, 16 bytes long.
 Data: <&#208;cg&#238;&#207;           > D0 63 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CFEE676070, 16 bytes long.
 Data: <&#168;cg&#238;&#207;           > A8 63 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CFEE675B70, 16 bytes long.
 Data: < cg&#238;&#207;           > 80 63 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CFEE6753A0, 16 bytes long.
 Data: < Ig&#238;&#207;           > 80 49 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CFEE674980, 40 bytes long.
 Data: <&#160;Sg&#238;&#207;    qF&#240;&#207;   > A0 53 67 EE CF 01 00 00 80 71 46 F0 CF 01 00 00 
{260} normal block at 0x000001CFEE6757B0, 16 bytes long.
 Data: <`cg&#238;&#207;           > 60 63 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CFEE675FD0, 16 bytes long.
 Data: <8cg&#238;&#207;           > 38 63 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CFEE66EE30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001CFEE675530, 16 bytes long.
 Data: < cg&#238;&#207;           > 10 63 67 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CFEE676310, 992 bytes long.
 Data: <0Ug&#238;&#207;   0&#238;f&#238;&#207;   > 30 55 67 EE CF 01 00 00 30 EE 66 EE CF 01 00 00 
{92} normal block at 0x000001CFEE66F4F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001CFEE670420, 16 bytes long.
 Data: <@&#199;e&#238;&#207;           > 40 C7 65 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001CFEE65C740, 40 bytes long.
 Data: <  g&#238;&#207;   &#240;&#244;f&#238;&#207;   > 20 04 67 EE CF 01 00 00 F0 F4 66 EE CF 01 00 00 
{69} normal block at 0x000001CFEE66F840, 16 bytes long.
 Data: < &#234;&#222;&#201;&#246;           > 80 EA DE C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CFEE6701A0, 16 bytes long.
 Data: <@&#233;&#222;&#201;&#246;           > 40 E9 DE C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CFEE670060, 16 bytes long.
 Data: <&#248;W&#219;&#201;&#246;           > F8 57 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CFEE670240, 16 bytes long.
 Data: <&#216;W&#219;&#201;&#246;           > D8 57 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CFEE66FA70, 16 bytes long.
 Data: <P &#219;&#201;&#246;           > 50 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CFEE66F7F0, 16 bytes long.
 Data: <0 &#219;&#201;&#246;           > 30 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CFEE66FB10, 16 bytes long.
 Data: <&#224; &#219;&#201;&#246;           > E0 02 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CFEE6703D0, 16 bytes long.
 Data: <  &#219;&#201;&#246;           > 10 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CFEE670380, 16 bytes long.
 Data: <p &#219;&#201;&#246;           > 70 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CFEE6705B0, 16 bytes long.
 Data: < &#192;&#217;&#201;&#246;           > 18 C0 D9 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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