Task 38682872

Name test_105-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND9917_0
Workunit 31624463
Created 27 Oct 2026, 9:29:21 UTC
Sent 27 Oct 2026, 9:29:25 UTC
Report deadline 1 Nov 2026, 9:29:25 UTC
Received 27 Oct 2026, 11:02:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627263
Run time 41 min 24 sec
CPU time 30 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 34,102.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 4.19 GB
Peak swap size 7.00 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:22:04 (39536): wrapper (7.9.26016): starting
06:22:04 (39536): 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
06:22:07 (39536): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:22:07 (39536): 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 'D:\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 'D:\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
07:01:28 (39536): C:/Windows/system32/cmd.exe exited; CPU time 1843.796875
07:01:28 (39536): 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: 52229815 bytes.
Dumping objects ->
{3835205} normal block at 0x0000026C72EBDA10, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000026C72EBE1F0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000026C72EBD700, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835172} normal block at 0x0000026C712F55A0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x0000026C712F5610, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835130} normal block at 0x0000026C72F049B0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x0000026C712ED750, 8 bytes long.
 Data: <  fql   > 00 00 66 71 6C 02 00 00 
{3833959} normal block at 0x0000026C712EE560, 8 bytes long.
 Data: <&#224;F&#246;rl   > E0 46 F6 72 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026C712F1F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026C712E6B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000026C712F6E20, 16 bytes long.
 Data: <&#184;_/ql           > B8 5F 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026C712F6D30, 16 bytes long.
 Data: < _/ql           > 90 5F 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026C712F02A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000026C712F6EC0, 16 bytes long.
 Data: <h_/ql           > 68 5F 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026C712F6920, 16 bytes long.
 Data: <@_/ql           > 40 5F 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026C712F6C40, 16 bytes long.
 Data: < _/ql           > 18 5F 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026C712F68D0, 16 bytes long.
 Data: <&#240;^/ql           > F0 5E 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026C712F50D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000026C712F6100, 16 bytes long.
 Data: < &#149;.ql           > 08 95 2E 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026C712EFD00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000026C712F6880, 16 bytes long.
 Data: <&#224;&#148;.ql           > E0 94 2E 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026C712F6B50, 16 bytes long.
 Data: <&#184;&#148;.ql           > B8 94 2E 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026C712F6D80, 16 bytes long.
 Data: < &#148;.ql           > 90 94 2E 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026C712F6A10, 16 bytes long.
 Data: <h&#148;.ql           > 68 94 2E 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026C712F63D0, 16 bytes long.
 Data: <@&#148;.ql           > 40 94 2E 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026C712F6420, 16 bytes long.
 Data: < &#148;.ql           > 18 94 2E 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026C712EFCA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000026C712F6560, 16 bytes long.
 Data: <&#240;&#147;.ql           > F0 93 2E 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026C712E93F0, 320 bytes long.
 Data: <`e/ql   &#160;&#252;.ql   > 60 65 2F 71 6C 02 00 00 A0 FC 2E 71 6C 02 00 00 
{275} normal block at 0x0000026C712F6AB0, 16 bytes long.
 Data: <&#208;^/ql           > D0 5E 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026C712F6240, 16 bytes long.
 Data: <&#168;^/ql           > A8 5E 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026C712EFBE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000026C712F6E70, 16 bytes long.
 Data: < ^/ql           > 80 5E 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026C712EF640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000026C712F6DD0, 16 bytes long.
 Data: <&#200;]/ql           > C8 5D 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026C712F61F0, 16 bytes long.
 Data: <&#160;]/ql           > A0 5D 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026C712F6790, 16 bytes long.
 Data: <x]/ql           > 78 5D 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026C712F69C0, 16 bytes long.
 Data: <P]/ql           > 50 5D 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026C712F6740, 16 bytes long.
 Data: <(]/ql           > 28 5D 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026C712EDDE0, 16 bytes long.
 Data: < ]/ql           > 00 5D 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026C712EDD40, 16 bytes long.
 Data: <@Q/ql           > 40 51 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026C712F5140, 40 bytes long.
 Data: <@&#221;.ql   &#176;I&#240;rl   > 40 DD 2E 71 6C 02 00 00 B0 49 F0 72 6C 02 00 00 
{261} normal block at 0x0000026C712EDCF0, 16 bytes long.
 Data: <&#224;\/ql           > E0 5C 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026C712EE240, 16 bytes long.
 Data: <&#184;\/ql           > B8 5C 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026C712EFE80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000026C712ED7A0, 16 bytes long.
 Data: < \/ql           > 90 5C 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026C712F5C90, 992 bytes long.
 Data: <&#160;&#215;.ql    &#254;.ql   > A0 D7 2E 71 6C 02 00 00 80 FE 2E 71 6C 02 00 00 
{93} normal block at 0x0000026C712EFA60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000026C712ED700, 16 bytes long.
 Data: <pS/ql           > 70 53 2F 71 6C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000026C712F5370, 40 bytes long.
 Data: < &#215;.ql   `&#250;.ql   > 00 D7 2E 71 6C 02 00 00 60 FA 2E 71 6C 02 00 00 
{70} normal block at 0x0000026C712EE060, 16 bytes long.
 Data: < &#234;&#132;{&#246;           > 80 EA 84 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026C712EDD90, 16 bytes long.
 Data: <@&#233;&#132;{&#246;           > 40 E9 84 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026C712ED840, 16 bytes long.
 Data: <&#248;W {&#246;           > F8 57 81 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026C712EE5B0, 16 bytes long.
 Data: <&#216;W {&#246;           > D8 57 81 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026C712EDE30, 16 bytes long.
 Data: <P  {&#246;           > 50 04 81 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026C712EDC00, 16 bytes long.
 Data: <0  {&#246;           > 30 04 81 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026C712EE510, 16 bytes long.
 Data: <&#224;  {&#246;           > E0 02 81 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026C712ED7F0, 16 bytes long.
 Data: <   {&#246;           > 10 04 81 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026C712EE010, 16 bytes long.
 Data: <p  {&#246;           > 70 04 81 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026C712ED6B0, 16 bytes long.
 Data: < &#192; {&#246;           > 18 C0 7F 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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