Task 38677824

Name test_623-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND5441_0
Workunit 31619679
Created 26 Oct 2026, 15:31:43 UTC
Sent 26 Oct 2026, 15:31:51 UTC
Report deadline 31 Oct 2026, 15:31:51 UTC
Received 26 Oct 2026, 16:53:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651945
Run time 38 min 53 sec
CPU time 35 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,346.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.82 MB
Peak swap size 8.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:14:29 (17004): wrapper (7.9.26016): starting
12:14:29 (17004): 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
12:14:31 (17004): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:14:31 (17004): 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\16\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\16\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
12:51:31 (17004): C:/Windows/system32/cmd.exe exited; CPU time 2141.796875
12:51:31 (17004): 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: 40017471 bytes.
Dumping objects ->
{3835262} normal block at 0x000002187120A830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000002187120ADE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002187120AAD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x000002186F3E4470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002186F3E4390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x00000218711FB430, 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) : {3835174} normal block at 0x000002186F3DE8E0, 8 bytes long.
 Data: <  &#140;o    > 00 00 8C 6F 18 02 00 00 
{3833959} normal block at 0x000002186F3DE430, 8 bytes long.
 Data: <PU%q    > 50 55 25 71 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002186F3E0810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002186F3CE870, 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 0x000002186F3E5BE0, 16 bytes long.
 Data: < Q>o            > 88 51 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002186F3E5C30, 16 bytes long.
 Data: <`Q>o            > 60 51 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002186F3DF220, 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 0x000002186F3E5410, 16 bytes long.
 Data: <8Q>o            > 38 51 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002186F3E59B0, 16 bytes long.
 Data: < Q>o            > 10 51 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002186F3E5FF0, 16 bytes long.
 Data: <&#232;P>o            > E8 50 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002186F3E6130, 16 bytes long.
 Data: <&#192;P>o            > C0 50 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002186F3E4550, 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 0x000002186F3E53C0, 16 bytes long.
 Data: <&#232;&#181;<o            > E8 B5 3C 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002186F3DFA00, 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 0x000002186F3E5E60, 16 bytes long.
 Data: <&#192;&#181;<o            > C0 B5 3C 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002186F3E57D0, 16 bytes long.
 Data: < &#181;<o            > 98 B5 3C 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002186F3E5FA0, 16 bytes long.
 Data: <p&#181;<o            > 70 B5 3C 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002186F3E5CD0, 16 bytes long.
 Data: <H&#181;<o            > 48 B5 3C 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002186F3E5F50, 16 bytes long.
 Data: < &#181;<o            > 20 B5 3C 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002186F3E5A50, 16 bytes long.
 Data: <&#248;&#180;<o            > F8 B4 3C 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002186F3DF820, 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 0x000002186F3E5690, 16 bytes long.
 Data: <&#208;&#180;<o            > D0 B4 3C 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002186F3CB4D0, 320 bytes long.
 Data: < V>o     &#248;=o    > 90 56 3E 6F 18 02 00 00 20 F8 3D 6F 18 02 00 00 
{275} normal block at 0x000002186F3E5D70, 16 bytes long.
 Data: <&#160;P>o            > A0 50 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002186F3E5910, 16 bytes long.
 Data: <xP>o            > 78 50 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002186F3E0060, 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 0x000002186F3E5AF0, 16 bytes long.
 Data: <PP>o            > 50 50 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002186F3DF5E0, 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 0x000002186F3E5DC0, 16 bytes long.
 Data: < O>o            > 98 4F 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002186F3E5550, 16 bytes long.
 Data: <pO>o            > 70 4F 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002186F3E5D20, 16 bytes long.
 Data: <HO>o            > 48 4F 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002186F3E55A0, 16 bytes long.
 Data: < O>o            > 20 4F 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002186F3E5F00, 16 bytes long.
 Data: <&#248;N>o            > F8 4E 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002186F3DE3E0, 16 bytes long.
 Data: <&#208;N>o            > D0 4E 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002186F3DE980, 16 bytes long.
 Data: <`A>o            > 60 41 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002186F3E4160, 40 bytes long.
 Data: < &#233;=o    0&#180; q    > 80 E9 3D 6F 18 02 00 00 30 B4 1F 71 18 02 00 00 
{261} normal block at 0x000002186F3DE6B0, 16 bytes long.
 Data: <&#176;N>o            > B0 4E 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002186F3DE2F0, 16 bytes long.
 Data: < N>o            > 88 4E 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002186F3DF880, 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 0x000002186F3DE660, 16 bytes long.
 Data: <`N>o            > 60 4E 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002186F3E4E60, 992 bytes long.
 Data: <`&#230;=o     &#248;=o    > 60 E6 3D 6F 18 02 00 00 80 F8 3D 6F 18 02 00 00 
{93} normal block at 0x000002186F3DFA60, 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 0x000002186F3DE4D0, 16 bytes long.
 Data: <&#224;D>o            > E0 44 3E 6F 18 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002186F3E44E0, 40 bytes long.
 Data: <&#208;&#228;=o    `&#250;=o    > D0 E4 3D 6F 18 02 00 00 60 FA 3D 6F 18 02 00 00 
{70} normal block at 0x000002186F3DE200, 16 bytes long.
 Data: < &#234; I&#246;           > 80 EA 7F 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002186F3DEE30, 16 bytes long.
 Data: <@&#233; I&#246;           > 40 E9 7F 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002186F3DEB10, 16 bytes long.
 Data: <&#248;W|I&#246;           > F8 57 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002186F3DECA0, 16 bytes long.
 Data: <&#216;W|I&#246;           > D8 57 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002186F3DE700, 16 bytes long.
 Data: <P |I&#246;           > 50 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002186F3DEDE0, 16 bytes long.
 Data: <0 |I&#246;           > 30 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002186F3DED90, 16 bytes long.
 Data: <&#224; |I&#246;           > E0 02 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002186F3DECF0, 16 bytes long.
 Data: <  |I&#246;           > 10 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002186F3DE890, 16 bytes long.
 Data: <p |I&#246;           > 70 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002186F3DEBB0, 16 bytes long.
 Data: < &#192;zI&#246;           > 18 C0 7A 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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