Task 38697792

Name test_643-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND4966_0
Workunit 31638344
Created 1 Nov 2026, 21:32:46 UTC
Sent 1 Nov 2026, 21:32:51 UTC
Report deadline 6 Nov 2026, 21:32:51 UTC
Received 2 Nov 2026, 0:05:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631297
Run time 42 min 9 sec
CPU time 39 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 24,398.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.80 MB
Peak swap size 6.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:23:35 (2708): wrapper (7.9.26016): starting
00:23:35 (2708): 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
00:23:39 (2708): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:23:39 (2708): 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\7\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\7\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
01:04:23 (2708): C:/Windows/system32/cmd.exe exited; CPU time 2350.812500
01:04:23 (2708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 38541093 bytes.
Dumping objects ->
{3835243} normal block at 0x000002C53081A540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002C530819BA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000002C52EC62520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835210} normal block at 0x000002C52EC62360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000002C52EC622F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835168} normal block at 0x000002C5307BB200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x000002C53081C260, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835154} normal block at 0x000002C52EC5ABF0, 8 bytes long.
 Data: <  &#248;.&#197;   > 00 00 F8 2E C5 02 00 00 
{3834551} normal block at 0x000002C53081BE40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002C52EC5B550, 8 bytes long.
 Data: <&#176;&#171;j0&#197;   > B0 AB 6A 30 C5 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002C52EC5EA90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C52EC55AC0, 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 0x000002C52EC62D20, 16 bytes long.
 Data: <hA&#198;.&#197;           > 68 41 C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C52EC62CD0, 16 bytes long.
 Data: <@A&#198;.&#197;           > 40 41 C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C52EC5C7A0, 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 0x000002C52EC63C20, 16 bytes long.
 Data: < A&#198;.&#197;           > 18 41 C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C52EC63AE0, 16 bytes long.
 Data: <&#240;@&#198;.&#197;           > F0 40 C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C52EC63180, 16 bytes long.
 Data: <&#200;@&#198;.&#197;           > C8 40 C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C52EC62FA0, 16 bytes long.
 Data: <&#160;@&#198;.&#197;           > A0 40 C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C52EC61FE0, 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 0x000002C52EC63720, 16 bytes long.
 Data: <h+&#198;.&#197;           > 68 2B C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C52EC5CF20, 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 0x000002C52EC62EB0, 16 bytes long.
 Data: <@+&#198;.&#197;           > 40 2B C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C52EC63B30, 16 bytes long.
 Data: < +&#198;.&#197;           > 18 2B C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C52EC62E10, 16 bytes long.
 Data: <&#240;*&#198;.&#197;           > F0 2A C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C52EC63680, 16 bytes long.
 Data: <&#200;*&#198;.&#197;           > C8 2A C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C52EC638B0, 16 bytes long.
 Data: <&#160;*&#198;.&#197;           > A0 2A C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C52EC63310, 16 bytes long.
 Data: <x*&#198;.&#197;           > 78 2A C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C52EC5C380, 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 0x000002C52EC63BD0, 16 bytes long.
 Data: <P*&#198;.&#197;           > 50 2A C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C52EC62A50, 320 bytes long.
 Data: <&#208;;&#198;.&#197;    &#195;&#197;.&#197;   > D0 3B C6 2E C5 02 00 00 80 C3 C5 2E C5 02 00 00 
{277} normal block at 0x000002C52EC63860, 16 bytes long.
 Data: < @&#198;.&#197;           > 80 40 C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C52EC637C0, 16 bytes long.
 Data: <X@&#198;.&#197;           > 58 40 C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C52EC5C740, 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 0x000002C52EC63A90, 16 bytes long.
 Data: <0@&#198;.&#197;           > 30 40 C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C52EC5C620, 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 0x000002C52EC636D0, 16 bytes long.
 Data: <x?&#198;.&#197;           > 78 3F C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C52EC62F50, 16 bytes long.
 Data: <P?&#198;.&#197;           > 50 3F C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C52EC63A40, 16 bytes long.
 Data: <(?&#198;.&#197;           > 28 3F C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C52EC63540, 16 bytes long.
 Data: < ?&#198;.&#197;           > 00 3F C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C52EC63040, 16 bytes long.
 Data: <&#216;>&#198;.&#197;           > D8 3E C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C52EC63810, 16 bytes long.
 Data: <&#176;>&#198;.&#197;           > B0 3E C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C52EC62F00, 16 bytes long.
 Data: <&#208;#&#198;.&#197;           > D0 23 C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C52EC623D0, 40 bytes long.
 Data: < /&#198;.&#197;    &#178;{0&#197;   > 00 2F C6 2E C5 02 00 00 00 B2 7B 30 C5 02 00 00 
{263} normal block at 0x000002C52EC639F0, 16 bytes long.
 Data: < >&#198;.&#197;           > 90 3E C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C52EC63130, 16 bytes long.
 Data: <h>&#198;.&#197;           > 68 3E C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C52EC5C6E0, 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 0x000002C52EC639A0, 16 bytes long.
 Data: <@>&#198;.&#197;           > 40 3E C6 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C52EC63E40, 992 bytes long.
 Data: <&#160;9&#198;.&#197;   &#224;&#198;&#197;.&#197;   > A0 39 C6 2E C5 02 00 00 E0 C6 C5 2E C5 02 00 00 
{95} normal block at 0x000002C52EC5C680, 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 0x000002C52EC5B820, 16 bytes long.
 Data: <&#160;&#193;&#197;.&#197;           > A0 C1 C5 2E C5 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002C52EC5C1A0, 40 bytes long.
 Data: < &#184;&#197;.&#197;    &#198;&#197;.&#197;   > 20 B8 C5 2E C5 02 00 00 80 C6 C5 2E C5 02 00 00 
{72} normal block at 0x000002C52EC5AD30, 16 bytes long.
 Data: < &#234;c&#163;&#246;           > 80 EA 63 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C52EC5B7D0, 16 bytes long.
 Data: <@&#233;c&#163;&#246;           > 40 E9 63 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C52EC5ACE0, 16 bytes long.
 Data: <&#248;W`&#163;&#246;           > F8 57 60 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C52EC5B280, 16 bytes long.
 Data: <&#216;W`&#163;&#246;           > D8 57 60 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C52EC5B0A0, 16 bytes long.
 Data: <P `&#163;&#246;           > 50 04 60 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C52EC5B000, 16 bytes long.
 Data: <0 `&#163;&#246;           > 30 04 60 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C52EC5B500, 16 bytes long.
 Data: <&#224; `&#163;&#246;           > E0 02 60 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C52EC5AE70, 16 bytes long.
 Data: <  `&#163;&#246;           > 10 04 60 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C52EC5AA10, 16 bytes long.
 Data: <p `&#163;&#246;           > 70 04 60 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C52EC5AEC0, 16 bytes long.
 Data: < &#192;^&#163;&#246;           > 18 C0 5E A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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