Task 38687378

Name test_426-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND5205_0
Workunit 31628769
Created 28 Oct 2026, 7:28:56 UTC
Sent 28 Oct 2026, 7:29:00 UTC
Report deadline 2 Nov 2026, 7:29:00 UTC
Received 28 Oct 2026, 10:36:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642289
Run time 1 hours 1 min 59 sec
CPU time 58 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,947.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.32 MB
Peak swap size 6.91 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:35:34 (30556): wrapper (7.9.26016): starting
05:35:34 (30556): 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
05:35:37 (30556): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:35:37 (30556): 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\11\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\11\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
06:35:48 (30556): C:/Windows/system32/cmd.exe exited; CPU time 3489.062500
06:35:48 (30556): 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: 74757825 bytes.
Dumping objects ->
{3835525} normal block at 0x0000024FD73D73A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x0000024FD73D71E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000024FD73D6F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835492} normal block at 0x0000024FD73D7AA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000024FD73D78E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835450} normal block at 0x0000024FD733D490, 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) : {3835437} normal block at 0x0000024FD55ED050, 8 bytes long.
 Data: <  &#197;&#213;O   > 00 00 C5 D5 4F 02 00 00 
{3833969} normal block at 0x0000024FD55ECA60, 8 bytes long.
 Data: < G_&#213;O   > 00 47 5F D5 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000024FD55F04F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024FD55E5D60, 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 0x0000024FD55F5640, 16 bytes long.
 Data: <&#168;a_&#213;O           > A8 61 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024FD55F50A0, 16 bytes long.
 Data: < a_&#213;O           > 80 61 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024FD55EF020, 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 0x0000024FD55F5140, 16 bytes long.
 Data: <Xa_&#213;O           > 58 61 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024FD55F55F0, 16 bytes long.
 Data: <0a_&#213;O           > 30 61 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024FD55F55A0, 16 bytes long.
 Data: < a_&#213;O           > 08 61 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024FD55F5550, 16 bytes long.
 Data: <&#224;`_&#213;O           > E0 60 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024FD55F3760, 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 0x0000024FD55F54B0, 16 bytes long.
 Data: < &#246;]&#213;O           > 08 F6 5D D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024FD55EE3C0, 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 0x0000024FD55F4FB0, 16 bytes long.
 Data: <&#224;&#245;]&#213;O           > E0 F5 5D D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024FD55F5BE0, 16 bytes long.
 Data: <&#184;&#245;]&#213;O           > B8 F5 5D D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024FD55F5050, 16 bytes long.
 Data: < &#245;]&#213;O           > 90 F5 5D D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024FD55F5DC0, 16 bytes long.
 Data: <h&#245;]&#213;O           > 68 F5 5D D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024FD55F5820, 16 bytes long.
 Data: <@&#245;]&#213;O           > 40 F5 5D D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024FD55F5E10, 16 bytes long.
 Data: < &#245;]&#213;O           > 18 F5 5D D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024FD55EE780, 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 0x0000024FD55F5500, 16 bytes long.
 Data: <&#240;&#244;]&#213;O           > F0 F4 5D D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024FD55DF4F0, 320 bytes long.
 Data: < U_&#213;O    &#231;^&#213;O   > 00 55 5F D5 4F 02 00 00 80 E7 5E D5 4F 02 00 00 
{280} normal block at 0x0000024FD55F5AA0, 16 bytes long.
 Data: <&#192;`_&#213;O           > C0 60 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024FD55F5D70, 16 bytes long.
 Data: < `_&#213;O           > 98 60 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024FD55EEC60, 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 0x0000024FD55F5460, 16 bytes long.
 Data: <p`_&#213;O           > 70 60 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024FD55EF0E0, 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 0x0000024FD55F57D0, 16 bytes long.
 Data: <&#184;__&#213;O           > B8 5F 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024FD55F5000, 16 bytes long.
 Data: < __&#213;O           > 90 5F 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024FD55F58C0, 16 bytes long.
 Data: <h__&#213;O           > 68 5F 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024FD55F4F60, 16 bytes long.
 Data: <@__&#213;O           > 40 5F 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024FD55F5410, 16 bytes long.
 Data: < __&#213;O           > 18 5F 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024FD55F5870, 16 bytes long.
 Data: <&#240;^_&#213;O           > F0 5E 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024FD55F5B40, 16 bytes long.
 Data: < 2_&#213;O           > 90 32 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024FD55F3290, 40 bytes long.
 Data: <@[_&#213;O    &#212;3&#215;O   > 40 5B 5F D5 4F 02 00 00 90 D4 33 D7 4F 02 00 00 
{266} normal block at 0x0000024FD55F5910, 16 bytes long.
 Data: <&#208;^_&#213;O           > D0 5E 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024FD55F50F0, 16 bytes long.
 Data: <&#168;^_&#213;O           > A8 5E 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024FD55EEF60, 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 0x0000024FD55F5370, 16 bytes long.
 Data: < ^_&#213;O           > 80 5E 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024FD55F5E80, 992 bytes long.
 Data: <pS_&#213;O   `&#239;^&#213;O   > 70 53 5F D5 4F 02 00 00 60 EF 5E D5 4F 02 00 00 
{98} normal block at 0x0000024FD55EE4E0, 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 0x0000024FD55ECEC0, 16 bytes long.
 Data: < 3_&#213;O           > 00 33 5F D5 4F 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000024FD55F3300, 40 bytes long.
 Data: <&#192;&#206;^&#213;O   &#224;&#228;^&#213;O   > C0 CE 5E D5 4F 02 00 00 E0 E4 5E D5 4F 02 00 00 
{75} normal block at 0x0000024FD55ED730, 16 bytes long.
 Data: < &#234;&#208;P&#247;           > 80 EA D0 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000024FD55ED3C0, 16 bytes long.
 Data: <@&#233;&#208;P&#247;           > 40 E9 D0 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024FD55ED000, 16 bytes long.
 Data: <&#248;W&#205;P&#247;           > F8 57 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024FD55ECF60, 16 bytes long.
 Data: <&#216;W&#205;P&#247;           > D8 57 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024FD55ECFB0, 16 bytes long.
 Data: <P &#205;P&#247;           > 50 04 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024FD55ED1E0, 16 bytes long.
 Data: <0 &#205;P&#247;           > 30 04 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024FD55ECD80, 16 bytes long.
 Data: <&#224; &#205;P&#247;           > E0 02 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024FD55ECB00, 16 bytes long.
 Data: <  &#205;P&#247;           > 10 04 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024FD55ECA10, 16 bytes long.
 Data: <p &#205;P&#247;           > 70 04 CD 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024FD55ED6E0, 16 bytes long.
 Data: < &#192;&#203;P&#247;           > 18 C0 CB 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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