Task 38688109

Name test_552-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND0621_0
Workunit 31629478
Created 28 Oct 2026, 11:42:51 UTC
Sent 28 Oct 2026, 11:42:56 UTC
Report deadline 2 Nov 2026, 11:42:56 UTC
Received 28 Oct 2026, 12:45:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652253
Run time 1 hours 0 min 54 sec
CPU time 58 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,168.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.75 MB
Peak swap size 6.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:45:27 (23660): wrapper (7.9.26016): starting
12:45:27 (23660): 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
12:45:29 (23660): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:45:29 (23660): 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\18\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\18\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
13:44:17 (23660): C:/Windows/system32/cmd.exe exited; CPU time 3483.421875
13:44:17 (23660): 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: 72038367 bytes.
Dumping objects ->
{3835893} normal block at 0x000001C6D1055D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835882} normal block at 0x000001C6D10558B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835871} normal block at 0x000001C6D1055A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835860} normal block at 0x000001C6D1055A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835849} normal block at 0x000001C6D1055840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835818} normal block at 0x000001C6D2C35990, 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) : {3835805} normal block at 0x000001C6D104E640, 8 bytes long.
 Data: <  &#213;&#210;&#198;   > 00 00 D5 D2 C6 01 00 00 
{3833957} normal block at 0x000001C6D104EF50, 8 bytes long.
 Data: <&#224;  &#209;&#198;   > E0 99 07 D1 C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C6D1050570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C6D10459B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001C6D10549B0, 16 bytes long.
 Data: <&#248;V &#209;&#198;           > F8 56 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C6D1054CD0, 16 bytes long.
 Data: <&#208;V &#209;&#198;           > D0 56 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C6D104F720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001C6D10551D0, 16 bytes long.
 Data: <&#168;V &#209;&#198;           > A8 56 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C6D1054FF0, 16 bytes long.
 Data: < V &#209;&#198;           > 80 56 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C6D1055270, 16 bytes long.
 Data: <XV &#209;&#198;           > 58 56 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C6D1054C30, 16 bytes long.
 Data: <0V &#209;&#198;           > 30 56 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C6D1055DF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001C6D1054460, 16 bytes long.
 Data: <(&#243; &#209;&#198;           > 28 F3 03 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C6D104FDE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001C6D1054B40, 16 bytes long.
 Data: < &#243; &#209;&#198;           > 00 F3 03 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C6D10546E0, 16 bytes long.
 Data: <&#216;&#242; &#209;&#198;           > D8 F2 03 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C6D1054B90, 16 bytes long.
 Data: <&#176;&#242; &#209;&#198;           > B0 F2 03 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C6D1054EB0, 16 bytes long.
 Data: < &#242; &#209;&#198;           > 88 F2 03 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C6D10548C0, 16 bytes long.
 Data: <`&#242; &#209;&#198;           > 60 F2 03 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C6D1054780, 16 bytes long.
 Data: <8&#242; &#209;&#198;           > 38 F2 03 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C6D104F480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001C6D1055040, 16 bytes long.
 Data: < &#242; &#209;&#198;           > 10 F2 03 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C6D103F210, 320 bytes long.
 Data: <@P &#209;&#198;    &#244; &#209;&#198;   > 40 50 05 D1 C6 01 00 00 80 F4 04 D1 C6 01 00 00 
{274} normal block at 0x000001C6D1054640, 16 bytes long.
 Data: < V &#209;&#198;           > 10 56 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C6D1054E60, 16 bytes long.
 Data: <&#232;U &#209;&#198;           > E8 55 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C6D104F6C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001C6D1054410, 16 bytes long.
 Data: <&#192;U &#209;&#198;           > C0 55 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C6D104FA20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001C6D1054DC0, 16 bytes long.
 Data: < U &#209;&#198;           > 08 55 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C6D1054960, 16 bytes long.
 Data: <&#224;T &#209;&#198;           > E0 54 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C6D1055180, 16 bytes long.
 Data: <&#184;T &#209;&#198;           > B8 54 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C6D1054C80, 16 bytes long.
 Data: < T &#209;&#198;           > 90 54 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C6D1055130, 16 bytes long.
 Data: <hT &#209;&#198;           > 68 54 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C6D1054550, 16 bytes long.
 Data: <@T &#209;&#198;           > 40 54 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C6D1054D70, 16 bytes long.
 Data: <@&#229; &#209;&#198;           > 40 E5 03 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C6D103E540, 40 bytes long.
 Data: <pM &#209;&#198;    Y&#195;&#210;&#198;   > 70 4D 05 D1 C6 01 00 00 90 59 C3 D2 C6 01 00 00 
{260} normal block at 0x000001C6D1055360, 16 bytes long.
 Data: < T &#209;&#198;           > 20 54 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C6D1054870, 16 bytes long.
 Data: <&#248;S &#209;&#198;           > F8 53 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C6D104F240, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001C6D1054AF0, 16 bytes long.
 Data: <&#208;S &#209;&#198;           > D0 53 05 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C6D10553D0, 992 bytes long.
 Data: <&#240;J &#209;&#198;   @&#242; &#209;&#198;   > F0 4A 05 D1 C6 01 00 00 40 F2 04 D1 C6 01 00 00 
{92} normal block at 0x000001C6D104FEA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001C6D104EC30, 16 bytes long.
 Data: <&#240;&#220; &#209;&#198;           > F0 DC 03 D1 C6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001C6D103DCF0, 40 bytes long.
 Data: <0&#236; &#209;&#198;   &#160;&#254; &#209;&#198;   > 30 EC 04 D1 C6 01 00 00 A0 FE 04 D1 C6 01 00 00 
{69} normal block at 0x000001C6D104EBE0, 16 bytes long.
 Data: < &#234;&#251;&#253;&#247;           > 80 EA FB FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C6D104EE60, 16 bytes long.
 Data: <@&#233;&#251;&#253;&#247;           > 40 E9 FB FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C6D104E690, 16 bytes long.
 Data: <&#248;W&#248;&#253;&#247;           > F8 57 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C6D104EB40, 16 bytes long.
 Data: <&#216;W&#248;&#253;&#247;           > D8 57 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C6D104EAF0, 16 bytes long.
 Data: <P &#248;&#253;&#247;           > 50 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C6D104EAA0, 16 bytes long.
 Data: <0 &#248;&#253;&#247;           > 30 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C6D104E320, 16 bytes long.
 Data: <&#224; &#248;&#253;&#247;           > E0 02 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C6D104E0F0, 16 bytes long.
 Data: <  &#248;&#253;&#247;           > 10 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C6D104EE10, 16 bytes long.
 Data: <p &#248;&#253;&#247;           > 70 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C6D104E0A0, 16 bytes long.
 Data: < &#192;&#246;&#253;&#247;           > 18 C0 F6 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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