Task 38685995

Name test_174-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND7413_0
Workunit 31627445
Created 28 Oct 2026, 0:05:33 UTC
Sent 28 Oct 2026, 0:50:40 UTC
Report deadline 2 Nov 2026, 0:05:33 UTC
Received 28 Oct 2026, 1:11:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646261
Run time 19 min 35 sec
CPU time 18 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 39,048.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.74 MB
Peak swap size 13.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:51:52 (46716): wrapper (7.9.26016): starting
01:51:52 (46716): 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
01:51:53 (46716): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:51:53 (46716): 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\1\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\1\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
02:10:46 (46716): C:/Windows/system32/cmd.exe exited; CPU time 1118.593750
02:10:46 (46716): 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: 22962167 bytes.
Dumping objects ->
{3835519} normal block at 0x00000227AEF93240, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x00000227AEF932B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x00000227AEF93710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x00000227AEF93860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x00000227AEF93080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x00000227AF03D810, 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) : {3835431} normal block at 0x00000227AD2BE260, 8 bytes long.
 Data: <  $&#173;'   > 00 00 24 AD 27 02 00 00 
{3833967} normal block at 0x00000227AD2BE580, 8 bytes long.
 Data: <`G &#175;'   > 60 47 0E AF 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000227AD2C1FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000227AD2B6AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000227AD2C67B0, 16 bytes long.
 Data: < o,&#173;'           > 08 6F 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000227AD2C69E0, 16 bytes long.
 Data: <&#224;n,&#173;'           > E0 6E 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000227AD2C01E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000227AD2C6170, 16 bytes long.
 Data: <&#184;n,&#173;'           > B8 6E 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000227AD2C6210, 16 bytes long.
 Data: < n,&#173;'           > 90 6E 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000227AD2C6710, 16 bytes long.
 Data: <hn,&#173;'           > 68 6E 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000227AD2C68A0, 16 bytes long.
 Data: <@n,&#173;'           > 40 6E 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000227AD2C44A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000227AD2C5D60, 16 bytes long.
 Data: <X&#244;*&#173;'           > 58 F4 2A AD 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000227AD2BF8E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000227AD2C6030, 16 bytes long.
 Data: <0&#244;*&#173;'           > 30 F4 2A AD 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000227AD2C5E50, 16 bytes long.
 Data: < &#244;*&#173;'           > 08 F4 2A AD 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000227AD2C5FE0, 16 bytes long.
 Data: <&#224;&#243;*&#173;'           > E0 F3 2A AD 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000227AD2C6B20, 16 bytes long.
 Data: <&#184;&#243;*&#173;'           > B8 F3 2A AD 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000227AD2C5F90, 16 bytes long.
 Data: < &#243;*&#173;'           > 90 F3 2A AD 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000227AD2C5F40, 16 bytes long.
 Data: <h&#243;*&#173;'           > 68 F3 2A AD 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000227AD2BF640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000227AD2C6580, 16 bytes long.
 Data: <@&#243;*&#173;'           > 40 F3 2A AD 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000227AD2AF340, 320 bytes long.
 Data: < e,&#173;'   @&#246;+&#173;'   > 80 65 2C AD 27 02 00 00 40 F6 2B AD 27 02 00 00 
{279} normal block at 0x00000227AD2C66C0, 16 bytes long.
 Data: < n,&#173;'           > 20 6E 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000227AD2C6620, 16 bytes long.
 Data: <&#248;m,&#173;'           > F8 6D 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000227AD2BF5E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000227AD2C5EA0, 16 bytes long.
 Data: <&#208;m,&#173;'           > D0 6D 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000227AD2C0300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000227AD2C6A80, 16 bytes long.
 Data: < m,&#173;'           > 18 6D 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000227AD2C6300, 16 bytes long.
 Data: <&#240;l,&#173;'           > F0 6C 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000227AD2C5C70, 16 bytes long.
 Data: <&#200;l,&#173;'           > C8 6C 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000227AD2C6350, 16 bytes long.
 Data: <&#160;l,&#173;'           > A0 6C 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000227AD2C6AD0, 16 bytes long.
 Data: <xl,&#173;'           > 78 6C 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000227AD2C5EF0, 16 bytes long.
 Data: <Pl,&#173;'           > 50 6C 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000227AD2C6670, 16 bytes long.
 Data: <&#240;E,&#173;'           > F0 45 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000227AD2C45F0, 40 bytes long.
 Data: <pf,&#173;'    &#216; &#175;'   > 70 66 2C AD 27 02 00 00 10 D8 03 AF 27 02 00 00 
{265} normal block at 0x00000227AD2C6120, 16 bytes long.
 Data: <0l,&#173;'           > 30 6C 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000227AD2C6530, 16 bytes long.
 Data: < l,&#173;'           > 08 6C 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000227AD2BFD60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000227AD2C6A30, 16 bytes long.
 Data: <&#224;k,&#173;'           > E0 6B 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000227AD2C6BE0, 992 bytes long.
 Data: <0j,&#173;'   `&#253;+&#173;'   > 30 6A 2C AD 27 02 00 00 60 FD 2B AD 27 02 00 00 
{97} normal block at 0x00000227AD2C0060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000227AD2BDE00, 16 bytes long.
 Data: <pB,&#173;'           > 70 42 2C AD 27 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000227AD2C4270, 40 bytes long.
 Data: < &#222;+&#173;'   ` ,&#173;'   > 00 DE 2B AD 27 02 00 00 60 00 2C AD 27 02 00 00 
{74} normal block at 0x00000227AD2BE670, 16 bytes long.
 Data: < &#234;&#230;&#228;&#246;           > 80 EA E6 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000227AD2BE440, 16 bytes long.
 Data: <@&#233;&#230;&#228;&#246;           > 40 E9 E6 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000227AD2BDA90, 16 bytes long.
 Data: <&#248;W&#227;&#228;&#246;           > F8 57 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000227AD2BDC70, 16 bytes long.
 Data: <&#216;W&#227;&#228;&#246;           > D8 57 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000227AD2BE3F0, 16 bytes long.
 Data: <P &#227;&#228;&#246;           > 50 04 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000227AD2BDDB0, 16 bytes long.
 Data: <0 &#227;&#228;&#246;           > 30 04 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000227AD2BE300, 16 bytes long.
 Data: <&#224; &#227;&#228;&#246;           > E0 02 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000227AD2BE210, 16 bytes long.
 Data: <  &#227;&#228;&#246;           > 10 04 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000227AD2BDEA0, 16 bytes long.
 Data: <p &#227;&#228;&#246;           > 70 04 E3 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000227AD2BE170, 16 bytes long.
 Data: < &#192;&#225;&#228;&#246;           > 18 C0 E1 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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