Task 38674821

Name test_63-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND3110_0
Workunit 31616833
Created 26 Oct 2026, 6:26:11 UTC
Sent 26 Oct 2026, 6:26:21 UTC
Report deadline 31 Oct 2026, 6:26:21 UTC
Received 26 Oct 2026, 7:24:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647966
Run time 57 min 26 sec
CPU time 55 min 19 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 747.18 MB
Peak swap size 13.42 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:23:24 (22120): wrapper (7.9.26016): starting
13:23:24 (22120): 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
13:23:26 (22120): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:23:26 (22120): 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\37\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\37\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
14:19:28 (22120): C:/Windows/system32/cmd.exe exited; CPU time 3319.812500
14:19:28 (22120): 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: 54427005 bytes.
Dumping objects ->
{3835242} normal block at 0x000001A03663E110, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001A03663DE00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001A03663DA80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x000001A03663E2D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001A0348950B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x000001A03668BA30, 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) : {3835154} normal block at 0x000001A03488B9F0, 8 bytes long.
 Data: <  &#132;4&#160;   > 00 00 84 34 A0 01 00 00 
{3833985} normal block at 0x000001A03488BE50, 8 bytes long.
 Data: < Tq6&#160;   > 20 54 71 36 A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001A034892DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001A034887510, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000001A034897580, 16 bytes long.
 Data: <&#216;|&#137;4&#160;           > D8 7C 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001A034897300, 16 bytes long.
 Data: <&#176;|&#137;4&#160;           > B0 7C 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001A03488F800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000001A034896E50, 16 bytes long.
 Data: < |&#137;4&#160;           > 88 7C 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001A034897170, 16 bytes long.
 Data: <`|&#137;4&#160;           > 60 7C 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001A034897210, 16 bytes long.
 Data: <8|&#137;4&#160;           > 38 7C 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001A034897760, 16 bytes long.
 Data: < |&#137;4&#160;           > 10 7C 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001A034895190, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000001A034896DB0, 16 bytes long.
 Data: <&#216;&#254;&#135;4&#160;           > D8 FE 87 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A03488F500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000001A0348971C0, 16 bytes long.
 Data: <&#176;&#254;&#135;4&#160;           > B0 FE 87 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A034896CC0, 16 bytes long.
 Data: < &#254;&#135;4&#160;           > 88 FE 87 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A0348972B0, 16 bytes long.
 Data: <`&#254;&#135;4&#160;           > 60 FE 87 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A034897670, 16 bytes long.
 Data: <8&#254;&#135;4&#160;           > 38 FE 87 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A034896D60, 16 bytes long.
 Data: < &#254;&#135;4&#160;           > 10 FE 87 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A034896FE0, 16 bytes long.
 Data: <&#232;&#253;&#135;4&#160;           > E8 FD 87 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A03488F200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000001A034896C70, 16 bytes long.
 Data: <&#192;&#253;&#135;4&#160;           > C0 FD 87 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A03487FDC0, 320 bytes long.
 Data: <pl&#137;4&#160;    &#242; 4&#160;   > 70 6C 89 34 A0 01 00 00 00 F2 88 34 A0 01 00 00 
{288} normal block at 0x000001A0348978F0, 16 bytes long.
 Data: <&#240;{&#137;4&#160;           > F0 7B 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A0348978A0, 16 bytes long.
 Data: <&#200;{&#137;4&#160;           > C8 7B 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A03488F260, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000001A034896C20, 16 bytes long.
 Data: <&#160;{&#137;4&#160;           > A0 7B 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A03488FD40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000001A034897800, 16 bytes long.
 Data: <&#232;z&#137;4&#160;           > E8 7A 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A034896F90, 16 bytes long.
 Data: <&#192;z&#137;4&#160;           > C0 7A 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A034896A90, 16 bytes long.
 Data: < z&#137;4&#160;           > 98 7A 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A034896D10, 16 bytes long.
 Data: <pz&#137;4&#160;           > 70 7A 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A0348974E0, 16 bytes long.
 Data: <Hz&#137;4&#160;           > 48 7A 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A034896EF0, 16 bytes long.
 Data: < z&#137;4&#160;           > 20 7A 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A034897620, 16 bytes long.
 Data: <&#224;K&#137;4&#160;           > E0 4B 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A034894BE0, 40 bytes long.
 Data: < v&#137;4&#160;   0&#186;h6&#160;   > 20 76 89 34 A0 01 00 00 30 BA 68 36 A0 01 00 00 
{274} normal block at 0x000001A034897850, 16 bytes long.
 Data: < z&#137;4&#160;           > 00 7A 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A034897490, 16 bytes long.
 Data: <&#216;y&#137;4&#160;           > D8 79 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A03488FE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000001A0348973F0, 16 bytes long.
 Data: <&#176;y&#137;4&#160;           > B0 79 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A0348979B0, 992 bytes long.
 Data: <&#240;s&#137;4&#160;    &#254; 4&#160;   > F0 73 89 34 A0 01 00 00 00 FE 88 34 A0 01 00 00 
{106} normal block at 0x000001A03488FC20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000001A03488BFE0, 16 bytes long.
 Data: < N&#137;4&#160;           > 80 4E 89 34 A0 01 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001A034894E80, 40 bytes long.
 Data: <&#224;&#191; 4&#160;    &#252; 4&#160;   > E0 BF 88 34 A0 01 00 00 20 FC 88 34 A0 01 00 00 
{83} normal block at 0x000001A03488B950, 16 bytes long.
 Data: < &#234;&#158;"&#246;           > 80 EA 9E 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001A03488B1D0, 16 bytes long.
 Data: <@&#233;&#158;"&#246;           > 40 E9 9E 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001A03488B900, 16 bytes long.
 Data: <&#248;W&#155;"&#246;           > F8 57 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001A03488B8B0, 16 bytes long.
 Data: <&#216;W&#155;"&#246;           > D8 57 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001A03488B6D0, 16 bytes long.
 Data: <P &#155;"&#246;           > 50 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001A03488BC20, 16 bytes long.
 Data: <0 &#155;"&#246;           > 30 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001A03488B7C0, 16 bytes long.
 Data: <&#224; &#155;"&#246;           > E0 02 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001A03488C080, 16 bytes long.
 Data: <  &#155;"&#246;           > 10 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001A03488BD60, 16 bytes long.
 Data: <p &#155;"&#246;           > 70 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001A03488BEA0, 16 bytes long.
 Data: < &#192; "&#246;           > 18 C0 99 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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