Task 38657462

Name test_63-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND6043_1
Workunit 31600817
Created 24 Oct 2026, 11:41:34 UTC
Sent 24 Oct 2026, 11:48:49 UTC
Report deadline 29 Oct 2026, 11:48:49 UTC
Received 24 Oct 2026, 15:04:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 477993
Run time 1 hours 29 min 49 sec
CPU time 1 hours 16 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,883.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 643.34 MB
Peak swap size 5.29 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:38:03 (13484): wrapper (7.9.26016): starting
15:38:03 (13484): 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
15:38:07 (13484): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:38:07 (13484): 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\0\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\0\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
17:03:38 (13484): C:/Windows/system32/cmd.exe exited; CPU time 4590.828125
17:03:38 (13484): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 86657919 bytes.
Dumping objects ->
{3835228} normal block at 0x000001AE0DD20980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001AE0DD211D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001AE0DD20750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000001AE0DD215C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001AE0DD214E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000001AE0DDAAF50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001AE0C11B160, 141 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) : {3835139} normal block at 0x000001AE0C0BF680, 8 bytes long.
 Data: <  T &#174;   > 00 00 54 0C AE 01 00 00 
{3834541} normal block at 0x000001AE0C11B640, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001AE0C0BF8B0, 8 bytes long.
 Data: <&#240;&#163;  &#174;   > F0 A3 0E 0C AE 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AE0C0B6C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AE0C0B7180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001AE0C0C3AE0, 16 bytes long.
 Data: <&#232;4  &#174;           > E8 34 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AE0C0C3630, 16 bytes long.
 Data: <&#192;4  &#174;           > C0 34 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AE0C0BE310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001AE0C0C4080, 16 bytes long.
 Data: < 4  &#174;           > 98 34 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AE0C0C42B0, 16 bytes long.
 Data: <p4  &#174;           > 70 34 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AE0C0C3A90, 16 bytes long.
 Data: <H4  &#174;           > 48 34 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AE0C0C3A40, 16 bytes long.
 Data: < 4  &#174;           > 20 34 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AE0C0C1AA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001AE0C0C39F0, 16 bytes long.
 Data: <h&#241;  &#174;           > 68 F1 0A 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AE0C0BE070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001AE0C0C3E00, 16 bytes long.
 Data: <@&#241;  &#174;           > 40 F1 0A 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AE0C0C3D10, 16 bytes long.
 Data: < &#241;  &#174;           > 18 F1 0A 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AE0C0C43A0, 16 bytes long.
 Data: <&#240;&#240;  &#174;           > F0 F0 0A 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AE0C0C44E0, 16 bytes long.
 Data: <&#200;&#240;  &#174;           > C8 F0 0A 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AE0C0C3DB0, 16 bytes long.
 Data: <&#160;&#240;  &#174;           > A0 F0 0A 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AE0C0C39A0, 16 bytes long.
 Data: <x&#240;  &#174;           > 78 F0 0A 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AE0C0BE0D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001AE0C0C37C0, 16 bytes long.
 Data: <P&#240;  &#174;           > 50 F0 0A 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AE0C0AF050, 320 bytes long.
 Data: <&#192;7  &#174;   &#208;&#224;  &#174;   > C0 37 0C 0C AE 01 00 00 D0 E0 0B 0C AE 01 00 00 
{275} normal block at 0x000001AE0C0C4260, 16 bytes long.
 Data: < 4  &#174;           > 00 34 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AE0C0C3720, 16 bytes long.
 Data: <&#216;3  &#174;           > D8 33 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AE0C0BDFB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001AE0C0C3D60, 16 bytes long.
 Data: <&#176;3  &#174;           > B0 33 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AE0C0BDD10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001AE0C0C3EA0, 16 bytes long.
 Data: <&#248;2  &#174;           > F8 32 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AE0C0C36D0, 16 bytes long.
 Data: <&#208;2  &#174;           > D0 32 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AE0C0C3770, 16 bytes long.
 Data: <&#168;2  &#174;           > A8 32 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AE0C0C3F40, 16 bytes long.
 Data: < 2  &#174;           > 80 32 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AE0C0C4350, 16 bytes long.
 Data: <X2  &#174;           > 58 32 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AE0C0BFA90, 16 bytes long.
 Data: <02  &#174;           > 30 32 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AE0C0BF950, 16 bytes long.
 Data: <    &#174;           > 10 1B 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AE0C0C1B10, 40 bytes long.
 Data: <P&#249;  &#174;   P&#175;&#218; &#174;   > 50 F9 0B 0C AE 01 00 00 50 AF DA 0D AE 01 00 00 
{261} normal block at 0x000001AE0C0BF310, 16 bytes long.
 Data: < 2  &#174;           > 10 32 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AE0C0BF090, 16 bytes long.
 Data: <&#232;1  &#174;           > E8 31 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AE0C0BE010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001AE0C0BF6D0, 16 bytes long.
 Data: <&#192;1  &#174;           > C0 31 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AE0C0C31C0, 992 bytes long.
 Data: <&#208;&#246;  &#174;    &#224;  &#174;   > D0 F6 0B 0C AE 01 00 00 10 E0 0B 0C AE 01 00 00 
{93} normal block at 0x000001AE0C0BE9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001AE0C0BF180, 16 bytes long.
 Data: <&#224;   &#174;           > E0 1F 0C 0C AE 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001AE0C0C1FE0, 40 bytes long.
 Data: < &#241;  &#174;   &#208;&#233;  &#174;   > 80 F1 0B 0C AE 01 00 00 D0 E9 0B 0C AE 01 00 00 
{70} normal block at 0x000001AE0C0BEF00, 16 bytes long.
 Data: < &#234;&#208;&#217;&#246;           > 80 EA D0 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AE0C0BF4F0, 16 bytes long.
 Data: <@&#233;&#208;&#217;&#246;           > 40 E9 D0 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AE0C0BF040, 16 bytes long.
 Data: <&#248;W&#205;&#217;&#246;           > F8 57 CD D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AE0C0BF5E0, 16 bytes long.
 Data: <&#216;W&#205;&#217;&#246;           > D8 57 CD D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AE0C0BF7C0, 16 bytes long.
 Data: <P &#205;&#217;&#246;           > 50 04 CD D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AE0C0BF770, 16 bytes long.
 Data: <0 &#205;&#217;&#246;           > 30 04 CD D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AE0C0BF0E0, 16 bytes long.
 Data: <&#224; &#205;&#217;&#246;           > E0 02 CD D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AE0C0BF810, 16 bytes long.
 Data: <  &#205;&#217;&#246;           > 10 04 CD D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AE0C0BF900, 16 bytes long.
 Data: <p &#205;&#217;&#246;           > 70 04 CD D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AE0C0BEF50, 16 bytes long.
 Data: < &#192;&#203;&#217;&#246;           > 18 C0 CB D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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