Task 38669918

Name test_358-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND1982_0
Workunit 31612211
Created 25 Oct 2026, 15:56:28 UTC
Sent 25 Oct 2026, 15:56:32 UTC
Report deadline 30 Oct 2026, 15:56:32 UTC
Received 25 Oct 2026, 18:10:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626472
Run time 21 min 57 sec
CPU time 20 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 60,322.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 778.82 MB
Peak swap size 13.08 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:49:06 (38116): wrapper (7.9.26016): starting
18:49:06 (38116): 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
18:49:07 (38116): Library/usr/bin/tar.exe exited; CPU time 0.031250
18:49:07 (38116): 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\32\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\32\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
19:10:13 (38116): C:/Windows/system32/cmd.exe exited; CPU time 1247.234375
19:10:13 (38116): 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: 32758437 bytes.
Dumping objects ->
{3835490} normal block at 0x0000024B9613DCE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x0000024B9613DDC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x0000024B9613D7A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835457} normal block at 0x0000024B9613DEA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x0000024B94414D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835415} normal block at 0x0000024B961874C0, 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) : {3835402} normal block at 0x0000024B9440E770, 8 bytes long.
 Data: <  ~&#148;K   > 00 00 7E 94 4B 02 00 00 
{3833963} normal block at 0x0000024B9440E4F0, 8 bytes long.
 Data: <PQ &#150;K   > 50 51 1E 96 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024B94411DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024B94406A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000024B94416A70, 16 bytes long.
 Data: <&#232;oA&#148;K           > E8 6F 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024B94416750, 16 bytes long.
 Data: <&#192;oA&#148;K           > C0 6F 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024B9440FB00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000024B94416980, 16 bytes long.
 Data: < oA&#148;K           > 98 6F 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024B94416700, 16 bytes long.
 Data: <poA&#148;K           > 70 6F 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024B94416B60, 16 bytes long.
 Data: <HoA&#148;K           > 48 6F 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024B94415DF0, 16 bytes long.
 Data: < oA&#148;K           > 20 6F 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024B944153A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000024B94416930, 16 bytes long.
 Data: < &#248;?&#148;K           > 98 F8 3F 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024B94410460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000024B94416C50, 16 bytes long.
 Data: <p&#248;?&#148;K           > 70 F8 3F 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024B944166B0, 16 bytes long.
 Data: <H&#248;?&#148;K           > 48 F8 3F 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024B944162F0, 16 bytes long.
 Data: < &#248;?&#148;K           > 20 F8 3F 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024B944165C0, 16 bytes long.
 Data: <&#248;&#247;?&#148;K           > F8 F7 3F 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024B94415DA0, 16 bytes long.
 Data: <&#208;&#247;?&#148;K           > D0 F7 3F 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024B944162A0, 16 bytes long.
 Data: <&#168;&#247;?&#148;K           > A8 F7 3F 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024B9440F9E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000024B94416AC0, 16 bytes long.
 Data: < &#247;?&#148;K           > 80 F7 3F 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024B943FF780, 320 bytes long.
 Data: <&#192;jA&#148;K   &#224;&#249;@&#148;K   > C0 6A 41 94 4B 02 00 00 E0 F9 40 94 4B 02 00 00 
{277} normal block at 0x0000024B94416430, 16 bytes long.
 Data: < oA&#148;K           > 00 6F 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024B94416250, 16 bytes long.
 Data: <&#216;nA&#148;K           > D8 6E 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024B9440FAA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000024B94416BB0, 16 bytes long.
 Data: <&#176;nA&#148;K           > B0 6E 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024B9440F680, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000024B94416660, 16 bytes long.
 Data: <&#248;mA&#148;K           > F8 6D 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024B94416200, 16 bytes long.
 Data: <&#208;mA&#148;K           > D0 6D 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024B94416520, 16 bytes long.
 Data: <&#168;mA&#148;K           > A8 6D 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024B94415D00, 16 bytes long.
 Data: < mA&#148;K           > 80 6D 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024B944161B0, 16 bytes long.
 Data: <XmA&#148;K           > 58 6D 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024B94415F30, 16 bytes long.
 Data: <0mA&#148;K           > 30 6D 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024B94416390, 16 bytes long.
 Data: <&#208;NA&#148;K           > D0 4E 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024B94414ED0, 40 bytes long.
 Data: < cA&#148;K   &#192;t &#150;K   > 90 63 41 94 4B 02 00 00 C0 74 18 96 4B 02 00 00 
{263} normal block at 0x0000024B94416160, 16 bytes long.
 Data: < mA&#148;K           > 10 6D 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024B944164D0, 16 bytes long.
 Data: <&#232;lA&#148;K           > E8 6C 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024B944100A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000024B94416110, 16 bytes long.
 Data: <&#192;lA&#148;K           > C0 6C 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024B94416CC0, 992 bytes long.
 Data: < aA&#148;K   &#160; A&#148;K   > 10 61 41 94 4B 02 00 00 A0 00 41 94 4B 02 00 00 
{95} normal block at 0x0000024B9440FC20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000024B9440DBE0, 16 bytes long.
 Data: <&#240;MA&#148;K           > F0 4D 41 94 4B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000024B94414DF0, 40 bytes long.
 Data: <&#224;&#219;@&#148;K    &#252;@&#148;K   > E0 DB 40 94 4B 02 00 00 20 FC 40 94 4B 02 00 00 
{72} normal block at 0x0000024B9440E6D0, 16 bytes long.
 Data: < &#234; &#184;&#246;           > 80 EA 01 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024B9440E310, 16 bytes long.
 Data: <@&#233; &#184;&#246;           > 40 E9 01 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024B9440DF50, 16 bytes long.
 Data: <&#248;W&#254;&#183;&#246;           > F8 57 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024B9440E4A0, 16 bytes long.
 Data: <&#216;W&#254;&#183;&#246;           > D8 57 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024B9440DB40, 16 bytes long.
 Data: <P &#254;&#183;&#246;           > 50 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024B9440E630, 16 bytes long.
 Data: <0 &#254;&#183;&#246;           > 30 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024B9440DF00, 16 bytes long.
 Data: <&#224; &#254;&#183;&#246;           > E0 02 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024B9440DB90, 16 bytes long.
 Data: <  &#254;&#183;&#246;           > 10 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024B9440DD70, 16 bytes long.
 Data: <p &#254;&#183;&#246;           > 70 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024B9440DE60, 16 bytes long.
 Data: < &#192;&#252;&#183;&#246;           > 18 C0 FC B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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