Task 38657689

Name test_667-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND6849_0
Workunit 31601319
Created 24 Oct 2026, 11:55:38 UTC
Sent 24 Oct 2026, 12:22:11 UTC
Report deadline 29 Oct 2026, 12:22:11 UTC
Received 24 Oct 2026, 13:24:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 607849
Run time 19 min 12 sec
CPU time 17 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,485.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.29 MB
Peak swap size 6.94 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:05:42 (7064): wrapper (7.9.26016): starting
15:05:42 (7064): 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
15:05:43 (7064): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:05:43 (7064): 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
15:23:45 (7064): C:/Windows/system32/cmd.exe exited; CPU time 1051.187500
15:23:45 (7064): 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: 18988191 bytes.
Dumping objects ->
{3835270} normal block at 0x0000020F36FEAB70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000020F36FEA550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000020F36FEA7F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000020F36FEA010, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000020F36FEA470, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000020F38CBD1C0, 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) : {3835182} normal block at 0x0000020F36FBEB10, 8 bytes long.
 Data: <  W7    > 00 00 57 37 0F 02 00 00 
{3833969} normal block at 0x0000020F36FBE520, 8 bytes long.
 Data: <&#192;&#234;	7    > C0 EA 09 37 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000020F36FBF2B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020F36FB78B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000020F36FC71A0, 16 bytes long.
 Data: < |&#252;6            > 18 7C FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020F36FC7010, 16 bytes long.
 Data: <&#240;{&#252;6            > F0 7B FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020F36FC1540, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000020F36FC7650, 16 bytes long.
 Data: <&#200;{&#252;6            > C8 7B FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020F36FC69D0, 16 bytes long.
 Data: <&#160;{&#252;6            > A0 7B FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020F36FC6930, 16 bytes long.
 Data: <x{&#252;6            > 78 7B FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020F36FC6B60, 16 bytes long.
 Data: <P{&#252;6            > 50 7B FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020F36FC5300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000020F36FC6CF0, 16 bytes long.
 Data: <&#200;&#158;&#251;6            > C8 9E FB 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020F36FC14E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000020F36FC6E80, 16 bytes long.
 Data: <&#160;&#158;&#251;6            > A0 9E FB 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F36FC6C00, 16 bytes long.
 Data: <x&#158;&#251;6            > 78 9E FB 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020F36FC74C0, 16 bytes long.
 Data: <P&#158;&#251;6            > 50 9E FB 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020F36FC6BB0, 16 bytes long.
 Data: <(&#158;&#251;6            > 28 9E FB 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020F36FC6DE0, 16 bytes long.
 Data: < &#158;&#251;6            > 00 9E FB 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020F36FC6A70, 16 bytes long.
 Data: <&#216; &#251;6            > D8 9D FB 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020F36FC13C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000020F36FC7790, 16 bytes long.
 Data: <&#176; &#251;6            > B0 9D FB 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F36FB9DB0, 320 bytes long.
 Data: < w&#252;6    &#192; &#252;6    > 90 77 FC 36 0F 02 00 00 C0 13 FC 36 0F 02 00 00 
{280} normal block at 0x0000020F36FC7420, 16 bytes long.
 Data: <0{&#252;6            > 30 7B FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020F36FC6F20, 16 bytes long.
 Data: < {&#252;6            > 08 7B FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F36FC0E20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000020F36FC73D0, 16 bytes long.
 Data: <&#224;z&#252;6            > E0 7A FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020F36FC1360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000020F36FC6E30, 16 bytes long.
 Data: <(z&#252;6            > 28 7A FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020F36FC76A0, 16 bytes long.
 Data: < z&#252;6            > 00 7A FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020F36FC7290, 16 bytes long.
 Data: <&#216;y&#252;6            > D8 79 FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020F36FC6980, 16 bytes long.
 Data: <&#176;y&#252;6            > B0 79 FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020F36FC7740, 16 bytes long.
 Data: < y&#252;6            > 88 79 FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020F36FC6FC0, 16 bytes long.
 Data: <`y&#252;6            > 60 79 FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020F36FC7470, 16 bytes long.
 Data: <&#192;M&#252;6            > C0 4D FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F36FC4DC0, 40 bytes long.
 Data: <pt&#252;6    &#192;&#209;&#203;8    > 70 74 FC 36 0F 02 00 00 C0 D1 CB 38 0F 02 00 00 
{266} normal block at 0x0000020F36FC7600, 16 bytes long.
 Data: <@y&#252;6            > 40 79 FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F36FC6A20, 16 bytes long.
 Data: < y&#252;6            > 18 79 FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020F36FC1000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000020F36FC7880, 16 bytes long.
 Data: <&#240;x&#252;6            > F0 78 FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020F36FC78F0, 992 bytes long.
 Data: < x&#252;6      &#252;6    > 80 78 FC 36 0F 02 00 00 00 10 FC 36 0F 02 00 00 
{98} normal block at 0x0000020F36FC1A20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000020F36FBEDE0, 16 bytes long.
 Data: <pS&#252;6            > 70 53 FC 36 0F 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000020F36FC5370, 40 bytes long.
 Data: <&#224;&#237;&#251;6      &#252;6    > E0 ED FB 36 0F 02 00 00 20 1A FC 36 0F 02 00 00 
{75} normal block at 0x0000020F36FBE430, 16 bytes long.
 Data: < &#234;&#186;&#231;&#247;           > 80 EA BA E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020F36FBEA70, 16 bytes long.
 Data: <@&#233;&#186;&#231;&#247;           > 40 E9 BA E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020F36FBEE80, 16 bytes long.
 Data: <&#248;W&#183;&#231;&#247;           > F8 57 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020F36FBE0C0, 16 bytes long.
 Data: <&#216;W&#183;&#231;&#247;           > D8 57 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020F36FBED40, 16 bytes long.
 Data: <P &#183;&#231;&#247;           > 50 04 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020F36FBECA0, 16 bytes long.
 Data: <0 &#183;&#231;&#247;           > 30 04 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020F36FBE340, 16 bytes long.
 Data: <&#224; &#183;&#231;&#247;           > E0 02 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020F36FBEB60, 16 bytes long.
 Data: <  &#183;&#231;&#247;           > 10 04 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020F36FBE2A0, 16 bytes long.
 Data: <p &#183;&#231;&#247;           > 70 04 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F36FBEE30, 16 bytes long.
 Data: < &#192;&#181;&#231;&#247;           > 18 C0 B5 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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