Task 38678263

Name test_364-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND4325_1
Workunit 31620002
Created 26 Oct 2026, 16:53:16 UTC
Sent 26 Oct 2026, 16:53:18 UTC
Report deadline 31 Oct 2026, 16:53:18 UTC
Received 26 Oct 2026, 19:34:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651945
Run time 38 min 56 sec
CPU time 35 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,346.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.27 MB
Peak swap size 8.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:55:34 (24848): wrapper (7.9.26016): starting
14:55:34 (24848): 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
14:55:36 (24848): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:55:36 (24848): 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\16\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\16\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
15:32:37 (24848): C:/Windows/system32/cmd.exe exited; CPU time 2143.359375
15:32:37 (24848): 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: 39819087 bytes.
Dumping objects ->
{3835262} normal block at 0x000002B664D2C830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000002B664D2C2F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002B664D2C750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x000002B662DF60A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002B662DF6030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x000002B664D17110, 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) : {3835174} normal block at 0x000002B662DF0470, 8 bytes long.
 Data: <  1c&#182;   > 00 00 31 63 B6 02 00 00 
{3833959} normal block at 0x000002B662DF0330, 8 bytes long.
 Data: < &#235;&#236;b&#182;   > 80 EB EC 62 B6 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B662DF2170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B662DDE1F0, 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 0x000002B662DF6A90, 16 bytes long.
 Data: <&#216;|&#223;b&#182;           > D8 7C DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B662DF6B30, 16 bytes long.
 Data: <&#176;|&#223;b&#182;           > B0 7C DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B662DF19E0, 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 0x000002B662DF76C0, 16 bytes long.
 Data: < |&#223;b&#182;           > 88 7C DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B662DF7670, 16 bytes long.
 Data: <`|&#223;b&#182;           > 60 7C DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B662DF6A40, 16 bytes long.
 Data: <8|&#223;b&#182;           > 38 7C DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B662DF72B0, 16 bytes long.
 Data: < |&#223;b&#182;           > 10 7C DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B662DF6340, 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 0x000002B662DF6B80, 16 bytes long.
 Data: < &#254;&#222;b&#182;           > 98 FE DE 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B662DF1F20, 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 0x000002B662DF6DB0, 16 bytes long.
 Data: <p&#254;&#222;b&#182;           > 70 FE DE 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B662DF7210, 16 bytes long.
 Data: <H&#254;&#222;b&#182;           > 48 FE DE 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B662DF6EF0, 16 bytes long.
 Data: < &#254;&#222;b&#182;           > 20 FE DE 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B662DF6FE0, 16 bytes long.
 Data: <&#248;&#253;&#222;b&#182;           > F8 FD DE 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B662DF71C0, 16 bytes long.
 Data: <&#208;&#253;&#222;b&#182;           > D0 FD DE 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B662DF73F0, 16 bytes long.
 Data: <&#168;&#253;&#222;b&#182;           > A8 FD DE 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B662DF1920, 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 0x000002B662DF7530, 16 bytes long.
 Data: < &#253;&#222;b&#182;           > 80 FD DE 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B662DEFD80, 320 bytes long.
 Data: <0u&#223;b&#182;     &#223;b&#182;   > 30 75 DF 62 B6 02 00 00 20 19 DF 62 B6 02 00 00 
{275} normal block at 0x000002B662DF7120, 16 bytes long.
 Data: <&#240;{&#223;b&#182;           > F0 7B DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B662DF7260, 16 bytes long.
 Data: <&#200;{&#223;b&#182;           > C8 7B DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B662DF1EC0, 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 0x000002B662DF6F90, 16 bytes long.
 Data: <&#160;{&#223;b&#182;           > A0 7B DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B662DF1E60, 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 0x000002B662DF7170, 16 bytes long.
 Data: <&#232;z&#223;b&#182;           > E8 7A DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B662DF77B0, 16 bytes long.
 Data: <&#192;z&#223;b&#182;           > C0 7A DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B662DF6E50, 16 bytes long.
 Data: < z&#223;b&#182;           > 98 7A DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B662DF7030, 16 bytes long.
 Data: <pz&#223;b&#182;           > 70 7A DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B662DF6F40, 16 bytes long.
 Data: <Hz&#223;b&#182;           > 48 7A DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B662DF7710, 16 bytes long.
 Data: < z&#223;b&#182;           > 20 7A DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B662DF6D60, 16 bytes long.
 Data: < d&#223;b&#182;           > 90 64 DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B662DF6490, 40 bytes long.
 Data: <`m&#223;b&#182;    q&#209;d&#182;   > 60 6D DF 62 B6 02 00 00 10 71 D1 64 B6 02 00 00 
{261} normal block at 0x000002B662DF7940, 16 bytes long.
 Data: < z&#223;b&#182;           > 00 7A DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B662DF74E0, 16 bytes long.
 Data: <&#216;y&#223;b&#182;           > D8 79 DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B662DF13E0, 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 0x000002B662DF7080, 16 bytes long.
 Data: <&#176;y&#223;b&#182;           > B0 79 DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B662DF79B0, 992 bytes long.
 Data: < p&#223;b&#182;   &#224; &#223;b&#182;   > 80 70 DF 62 B6 02 00 00 E0 13 DF 62 B6 02 00 00 
{93} normal block at 0x000002B662DF1B60, 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 0x000002B662DF0DD0, 16 bytes long.
 Data: < a&#223;b&#182;           > 10 61 DF 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002B662DF6110, 40 bytes long.
 Data: <&#208; &#223;b&#182;   ` &#223;b&#182;   > D0 0D DF 62 B6 02 00 00 60 1B DF 62 B6 02 00 00 
{70} normal block at 0x000002B662DF0830, 16 bytes long.
 Data: < &#234; I&#246;           > 80 EA 7F 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B662DF0EC0, 16 bytes long.
 Data: <@&#233; I&#246;           > 40 E9 7F 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B662DF0F10, 16 bytes long.
 Data: <&#248;W|I&#246;           > F8 57 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B662DF0650, 16 bytes long.
 Data: <&#216;W|I&#246;           > D8 57 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B662DF04C0, 16 bytes long.
 Data: <P |I&#246;           > 50 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B662DF0A10, 16 bytes long.
 Data: <0 |I&#246;           > 30 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B662DF0420, 16 bytes long.
 Data: <&#224; |I&#246;           > E0 02 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B662DF02E0, 16 bytes long.
 Data: <  |I&#246;           > 10 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B662DF03D0, 16 bytes long.
 Data: <p |I&#246;           > 70 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B662DF01A0, 16 bytes long.
 Data: < &#192;zI&#246;           > 18 C0 7A 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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