Task 38680201

Name test_805-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND1243_0
Workunit 31621933
Created 26 Oct 2026, 23:08:34 UTC
Sent 26 Oct 2026, 23:08:35 UTC
Report deadline 31 Oct 2026, 23:08:35 UTC
Received 26 Oct 2026, 23:31:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627872
Run time 22 min 33 sec
CPU time 20 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 45,115.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.85 MB
Peak swap size 6.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:09:30 (53840): wrapper (7.9.26016): starting
00:09:30 (53840): 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
00:09:31 (53840): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:09:31 (53840): 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
00:31:16 (53840): C:/Windows/system32/cmd.exe exited; CPU time 1238.046875
00:31:16 (53840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 29929823 bytes.
Dumping objects ->
{3835263} normal block at 0x000001DBA2C4BA80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x000001DBA2C4AF90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001DBA2C4B850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835230} normal block at 0x000001DBA0F62BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001DBA0F632C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835188} normal block at 0x000001DBA2BEBC00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001DBA0F89C60, 180 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) : {3835174} normal block at 0x000001DBA0F5EBE0, 8 bytes long.
 Data: <  9 &#219;   > 00 00 39 A1 DB 01 00 00 
{3834566} normal block at 0x000001DBA0F895D0, 180 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 0x000001DBA0F5EAA0, 8 bytes long.
 Data: <0&#159;&#196; &#219;   > 30 9F C4 A2 DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DBA0F56860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DBA0F57DC0, 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 0x000001DBA0F63F10, 16 bytes long.
 Data: <&#184;J&#246;&#160;&#219;           > B8 4A F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DBA0F63650, 16 bytes long.
 Data: < J&#246;&#160;&#219;           > 90 4A F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DBA0F5F8A0, 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 0x000001DBA0F63600, 16 bytes long.
 Data: <hJ&#246;&#160;&#219;           > 68 4A F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DBA0F642D0, 16 bytes long.
 Data: <@J&#246;&#160;&#219;           > 40 4A F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DBA0F63470, 16 bytes long.
 Data: < J&#246;&#160;&#219;           > 18 4A F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DBA0F63BF0, 16 bytes long.
 Data: <&#240;I&#246;&#160;&#219;           > F0 49 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DBA0F63020, 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 0x000001DBA0F63CE0, 16 bytes long.
 Data: <H&#164;&#245;&#160;&#219;           > 48 A4 F5 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DBA0F5F9C0, 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 0x000001DBA0F63E70, 16 bytes long.
 Data: < &#164;&#245;&#160;&#219;           > 20 A4 F5 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DBA0F63D80, 16 bytes long.
 Data: <&#248;&#163;&#245;&#160;&#219;           > F8 A3 F5 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DBA0F63A10, 16 bytes long.
 Data: <&#208;&#163;&#245;&#160;&#219;           > D0 A3 F5 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DBA0F63740, 16 bytes long.
 Data: <&#168;&#163;&#245;&#160;&#219;           > A8 A3 F5 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DBA0F63BA0, 16 bytes long.
 Data: < &#163;&#245;&#160;&#219;           > 80 A3 F5 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DBA0F639C0, 16 bytes long.
 Data: <X&#163;&#245;&#160;&#219;           > 58 A3 F5 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DBA0F5EFA0, 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 0x000001DBA0F638D0, 16 bytes long.
 Data: <0&#163;&#245;&#160;&#219;           > 30 A3 F5 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DBA0F5A330, 320 bytes long.
 Data: <&#208;8&#246;&#160;&#219;   &#160;&#239;&#245;&#160;&#219;   > D0 38 F6 A0 DB 01 00 00 A0 EF F5 A0 DB 01 00 00 
{277} normal block at 0x000001DBA0F63970, 16 bytes long.
 Data: <&#208;I&#246;&#160;&#219;           > D0 49 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DBA0F640F0, 16 bytes long.
 Data: <&#168;I&#246;&#160;&#219;           > A8 49 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DBA0F5EE80, 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 0x000001DBA0F63D30, 16 bytes long.
 Data: < I&#246;&#160;&#219;           > 80 49 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DBA0F5F120, 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 0x000001DBA0F63880, 16 bytes long.
 Data: <&#200;H&#246;&#160;&#219;           > C8 48 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DBA0F641E0, 16 bytes long.
 Data: <&#160;H&#246;&#160;&#219;           > A0 48 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DBA0F636F0, 16 bytes long.
 Data: <xH&#246;&#160;&#219;           > 78 48 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DBA0F63920, 16 bytes long.
 Data: <PH&#246;&#160;&#219;           > 50 48 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DBA0F635B0, 16 bytes long.
 Data: <(H&#246;&#160;&#219;           > 28 48 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DBA0F63B50, 16 bytes long.
 Data: < H&#246;&#160;&#219;           > 00 48 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DBA0F63510, 16 bytes long.
 Data: <&#240;-&#246;&#160;&#219;           > F0 2D F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DBA0F62DF0, 40 bytes long.
 Data: < 5&#246;&#160;&#219;    &#188;&#190; &#219;   > 10 35 F6 A0 DB 01 00 00 00 BC BE A2 DB 01 00 00 
{263} normal block at 0x000001DBA0F63560, 16 bytes long.
 Data: <&#224;G&#246;&#160;&#219;           > E0 47 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DBA0F636A0, 16 bytes long.
 Data: <&#184;G&#246;&#160;&#219;           > B8 47 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DBA0F5F960, 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 0x000001DBA0F634C0, 16 bytes long.
 Data: < G&#246;&#160;&#219;           > 90 47 F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DBA0F64790, 992 bytes long.
 Data: <&#192;4&#246;&#160;&#219;   `&#249;&#245;&#160;&#219;   > C0 34 F6 A0 DB 01 00 00 60 F9 F5 A0 DB 01 00 00 
{95} normal block at 0x000001DBA0F5F4E0, 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 0x000001DBA0F5EB40, 16 bytes long.
 Data: <&#176;/&#246;&#160;&#219;           > B0 2F F6 A0 DB 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001DBA0F62FB0, 40 bytes long.
 Data: <@&#235;&#245;&#160;&#219;   &#224;&#244;&#245;&#160;&#219;   > 40 EB F5 A0 DB 01 00 00 E0 F4 F5 A0 DB 01 00 00 
{72} normal block at 0x000001DBA0F5EB90, 16 bytes long.
 Data: < &#234;&#200;&#210;&#247;           > 80 EA C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DBA0F5DD80, 16 bytes long.
 Data: <@&#233;&#200;&#210;&#247;           > 40 E9 C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DBA0F5E0A0, 16 bytes long.
 Data: <&#248;W&#197;&#210;&#247;           > F8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DBA0F5E690, 16 bytes long.
 Data: <&#216;W&#197;&#210;&#247;           > D8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DBA0F5E280, 16 bytes long.
 Data: <P &#197;&#210;&#247;           > 50 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DBA0F5E000, 16 bytes long.
 Data: <0 &#197;&#210;&#247;           > 30 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DBA0F5DD30, 16 bytes long.
 Data: <&#224; &#197;&#210;&#247;           > E0 02 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DBA0F5DCE0, 16 bytes long.
 Data: <  &#197;&#210;&#247;           > 10 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DBA0F5E730, 16 bytes long.
 Data: <p &#197;&#210;&#247;           > 70 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DBA0F5E3C0, 16 bytes long.
 Data: < &#192;&#195;&#210;&#247;           > 18 C0 C3 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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