Task 38686865

Name test_85-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND8694_0
Workunit 31628274
Created 28 Oct 2026, 4:46:14 UTC
Sent 28 Oct 2026, 4:46:19 UTC
Report deadline 2 Nov 2026, 4:46:19 UTC
Received 28 Oct 2026, 5:34:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652183
Run time 23 min 46 sec
CPU time 20 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.63 MB
Peak swap size 11.43 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:11:07 (1236): wrapper (7.9.26016): starting
23:11:07 (1236): 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
23:11:08 (1236): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:11:08 (1236): 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\14\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\14\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
23:34:04 (1236): C:/Windows/system32/cmd.exe exited; CPU time 1202.875000
23:34:04 (1236): 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: 28579283 bytes.
Dumping objects ->
{3835259} normal block at 0x00000234ECD4D900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000234EB1047B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x00000234EB104C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x00000234EB104C10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x00000234EB104820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x00000234ECD96A10, 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) : {3835171} normal block at 0x00000234EB0FE930, 8 bytes long.
 Data: <  Y&#235;4   > 00 00 59 EB 34 02 00 00 
{3833961} normal block at 0x00000234EB0FF150, 8 bytes long.
 Data: <`&#235; &#235;4   > 60 EB 1D EB 34 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000234EB100BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000234EB0F60D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000234EB106180, 16 bytes long.
 Data: < V &#235;4           > 88 56 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000234EB106360, 16 bytes long.
 Data: <`V &#235;4           > 60 56 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000234EB0FFDE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000234EB1065E0, 16 bytes long.
 Data: <8V &#235;4           > 38 56 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000234EB105DC0, 16 bytes long.
 Data: < V &#235;4           > 10 56 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000234EB106590, 16 bytes long.
 Data: <&#232;U &#235;4           > E8 55 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000234EB106090, 16 bytes long.
 Data: <&#192;U &#235;4           > C0 55 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000234EB104660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000234EB106450, 16 bytes long.
 Data: <&#232;  &#235;4           > E8 8F 0F EB 34 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000234EB0FFD20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000234EB105C30, 16 bytes long.
 Data: <&#192;  &#235;4           > C0 8F 0F EB 34 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000234EB106400, 16 bytes long.
 Data: <   &#235;4           > 98 8F 0F EB 34 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000234EB106720, 16 bytes long.
 Data: <p  &#235;4           > 70 8F 0F EB 34 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000234EB105AA0, 16 bytes long.
 Data: <H  &#235;4           > 48 8F 0F EB 34 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000234EB106540, 16 bytes long.
 Data: <   &#235;4           > 20 8F 0F EB 34 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000234EB105A50, 16 bytes long.
 Data: <&#248;&#142; &#235;4           > F8 8E 0F EB 34 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000234EB0FFD80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000234EB105F00, 16 bytes long.
 Data: <&#208;&#142; &#235;4           > D0 8E 0F EB 34 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000234EB0F8ED0, 320 bytes long.
 Data: < _ &#235;4    &#253; &#235;4   > 00 5F 10 EB 34 02 00 00 80 FD 0F EB 34 02 00 00 
{276} normal block at 0x00000234EB105910, 16 bytes long.
 Data: <&#160;U &#235;4           > A0 55 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000234EB1066D0, 16 bytes long.
 Data: <xU &#235;4           > 78 55 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000234EB100200, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000234EB105BE0, 16 bytes long.
 Data: <PU &#235;4           > 50 55 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000234EB1005C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000234EB105EB0, 16 bytes long.
 Data: < T &#235;4           > 98 54 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000234EB105E60, 16 bytes long.
 Data: <pT &#235;4           > 70 54 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000234EB1064F0, 16 bytes long.
 Data: <HT &#235;4           > 48 54 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000234EB105D70, 16 bytes long.
 Data: < T &#235;4           > 20 54 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000234EB105E10, 16 bytes long.
 Data: <&#248;S &#235;4           > F8 53 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000234EB0FEE80, 16 bytes long.
 Data: <&#208;S &#235;4           > D0 53 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000234EB0FF420, 16 bytes long.
 Data: <&#192;J &#235;4           > C0 4A 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000234EB104AC0, 40 bytes long.
 Data: < &#244; &#235;4    j&#217;&#236;4   > 20 F4 0F EB 34 02 00 00 10 6A D9 EC 34 02 00 00 
{262} normal block at 0x00000234EB0FF1A0, 16 bytes long.
 Data: <&#176;S &#235;4           > B0 53 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000234EB0FED90, 16 bytes long.
 Data: < S &#235;4           > 88 53 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000234EB0FFA80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000234EB0FEBB0, 16 bytes long.
 Data: <`S &#235;4           > 60 53 10 EB 34 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000234EB105360, 992 bytes long.
 Data: <&#176;&#235; &#235;4    &#250; &#235;4   > B0 EB 0F EB 34 02 00 00 80 FA 0F EB 34 02 00 00 
{94} normal block at 0x00000234EB0FFCC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000234EB0FF330, 16 bytes long.
 Data: <&#176;&#238; &#235;4           > B0 EE 0E EB 34 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000234EB0EEEB0, 40 bytes long.
 Data: <0&#243; &#235;4   &#192;&#252; &#235;4   > 30 F3 0F EB 34 02 00 00 C0 FC 0F EB 34 02 00 00 
{71} normal block at 0x00000234EB0FF240, 16 bytes long.
 Data: < &#234;'s&#247;           > 80 EA 27 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000234EB0FECF0, 16 bytes long.
 Data: <@&#233;'s&#247;           > 40 E9 27 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000234EB0FEF20, 16 bytes long.
 Data: <&#248;W$s&#247;           > F8 57 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000234EB0FEED0, 16 bytes long.
 Data: <&#216;W$s&#247;           > D8 57 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000234EB0FE7F0, 16 bytes long.
 Data: <P $s&#247;           > 50 04 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000234EB0FF2E0, 16 bytes long.
 Data: <0 $s&#247;           > 30 04 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000234EB0FEB10, 16 bytes long.
 Data: <&#224; $s&#247;           > E0 02 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000234EB0FE840, 16 bytes long.
 Data: <  $s&#247;           > 10 04 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000234EB0FEC00, 16 bytes long.
 Data: <p $s&#247;           > 70 04 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000234EB0FE980, 16 bytes long.
 Data: < &#192;"s&#247;           > 18 C0 22 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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