Task 38662513

Name test_447-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND3370_0
Workunit 31605765
Created 24 Oct 2026, 19:29:33 UTC
Sent 24 Oct 2026, 19:29:35 UTC
Report deadline 29 Oct 2026, 19:29:35 UTC
Received 24 Oct 2026, 21:30:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613000
Run time 1 hours 9 min 10 sec
CPU time 1 hours 2 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,094.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.03 MB
Peak swap size 2.18 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:02:39 (20432): wrapper (7.9.26016): starting
03:02:39 (20432): 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
03:02:56 (20432): Library/usr/bin/tar.exe exited; CPU time 0.078125
03:02:56 (20432): 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
04:30:04 (20432): C:/Windows/system32/cmd.exe exited; CPU time 3730.312500
04:30:04 (20432): 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: 106983721 bytes.
Dumping objects ->
{3835217} normal block at 0x000001C5D3691560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001C5D36913A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000001C5D3690920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835184} normal block at 0x000001C5D3690BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001C5D36916B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835142} normal block at 0x000001C5D37D9990, 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) : {3835128} normal block at 0x000001C5D1CE7E90, 8 bytes long.
 Data: <  j&#211;&#197;   > 00 00 6A D3 C5 01 00 00 
{3833963} normal block at 0x000001C5D1CE7EE0, 8 bytes long.
 Data: <@M&#134;&#211;&#197;   > 40 4D 86 D3 C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C5D1CF3EF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C5D1CD6A50, 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 0x000001C5D1CF5070, 16 bytes long.
 Data: <&#168;q&#207;&#209;&#197;           > A8 71 CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C5D1CF5AC0, 16 bytes long.
 Data: < q&#207;&#209;&#197;           > 80 71 CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C5D1CEC530, 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 0x000001C5D1CF57A0, 16 bytes long.
 Data: <Xq&#207;&#209;&#197;           > 58 71 CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C5D1CF4DF0, 16 bytes long.
 Data: <0q&#207;&#209;&#197;           > 30 71 CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C5D1CF5700, 16 bytes long.
 Data: < q&#207;&#209;&#197;           > 08 71 CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C5D1CF58E0, 16 bytes long.
 Data: <&#224;p&#207;&#209;&#197;           > E0 70 CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C5D1CED540, 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 0x000001C5D1CF4FD0, 16 bytes long.
 Data: <&#232;i&#205;&#209;&#197;           > E8 69 CD D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C5D1CECDD0, 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 0x000001C5D1CF5840, 16 bytes long.
 Data: <&#192;i&#205;&#209;&#197;           > C0 69 CD D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C5D1CF5200, 16 bytes long.
 Data: < i&#205;&#209;&#197;           > 98 69 CD D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C5D1CF4D50, 16 bytes long.
 Data: <pi&#205;&#209;&#197;           > 70 69 CD D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C5D1CF57F0, 16 bytes long.
 Data: <Hi&#205;&#209;&#197;           > 48 69 CD D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C5D1CF5660, 16 bytes long.
 Data: < i&#205;&#209;&#197;           > 20 69 CD D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C5D1CF51B0, 16 bytes long.
 Data: <&#248;h&#205;&#209;&#197;           > F8 68 CD D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C5D1CEC950, 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 0x000001C5D1CF5A20, 16 bytes long.
 Data: <&#208;h&#205;&#209;&#197;           > D0 68 CD D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C5D1CD68D0, 320 bytes long.
 Data: < Z&#207;&#209;&#197;   P&#201;&#206;&#209;&#197;   > 20 5A CF D1 C5 01 00 00 50 C9 CE D1 C5 01 00 00 
{277} normal block at 0x000001C5D1CF5610, 16 bytes long.
 Data: <&#192;p&#207;&#209;&#197;           > C0 70 CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C5D1CF5390, 16 bytes long.
 Data: < p&#207;&#209;&#197;           > 98 70 CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C5D1CED130, 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 0x000001C5D1CF53E0, 16 bytes long.
 Data: <pp&#207;&#209;&#197;           > 70 70 CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C5D1CED070, 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 0x000001C5D1CF55C0, 16 bytes long.
 Data: <&#184;o&#207;&#209;&#197;           > B8 6F CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C5D1CF5890, 16 bytes long.
 Data: < o&#207;&#209;&#197;           > 90 6F CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C5D1CF50C0, 16 bytes long.
 Data: <ho&#207;&#209;&#197;           > 68 6F CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C5D1CF5750, 16 bytes long.
 Data: <@o&#207;&#209;&#197;           > 40 6F CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C5D1CF4EE0, 16 bytes long.
 Data: < o&#207;&#209;&#197;           > 18 6F CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C5D1CF59D0, 16 bytes long.
 Data: <&#240;n&#207;&#209;&#197;           > F0 6E CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C5D1CF5160, 16 bytes long.
 Data: <&#160;&#217;&#206;&#209;&#197;           > A0 D9 CE D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C5D1CED9A0, 40 bytes long.
 Data: <`Q&#207;&#209;&#197;     }&#211;&#197;   > 60 51 CF D1 C5 01 00 00 90 99 7D D3 C5 01 00 00 
{263} normal block at 0x000001C5D1CF54D0, 16 bytes long.
 Data: <&#208;n&#207;&#209;&#197;           > D0 6E CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C5D1CF5430, 16 bytes long.
 Data: <&#168;n&#207;&#209;&#197;           > A8 6E CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C5D1CEC710, 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 0x000001C5D1CF5250, 16 bytes long.
 Data: < n&#207;&#209;&#197;           > 80 6E CF D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C5D1CF6E80, 992 bytes long.
 Data: <PR&#207;&#209;&#197;    &#199;&#206;&#209;&#197;   > 50 52 CF D1 C5 01 00 00 10 C7 CE D1 C5 01 00 00 
{95} normal block at 0x000001C5D1CEC8F0, 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 0x000001C5D1CE8430, 16 bytes long.
 Data: <&#192;&#216;&#206;&#209;&#197;           > C0 D8 CE D1 C5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C5D1CED8C0, 40 bytes long.
 Data: <0&#132;&#206;&#209;&#197;   &#240;&#200;&#206;&#209;&#197;   > 30 84 CE D1 C5 01 00 00 F0 C8 CE D1 C5 01 00 00 
{72} normal block at 0x000001C5D1CE7D50, 16 bytes long.
 Data: < &#234; u&#246;           > 80 EA 1E 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C5D1CE8570, 16 bytes long.
 Data: <@&#233; u&#246;           > 40 E9 1E 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C5D1CE8070, 16 bytes long.
 Data: <&#248;W u&#246;           > F8 57 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C5D1CE7CB0, 16 bytes long.
 Data: <&#216;W u&#246;           > D8 57 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C5D1CE7710, 16 bytes long.
 Data: <P  u&#246;           > 50 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C5D1CE81B0, 16 bytes long.
 Data: <0  u&#246;           > 30 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C5D1CE8520, 16 bytes long.
 Data: <&#224;  u&#246;           > E0 02 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C5D1CE8390, 16 bytes long.
 Data: <   u&#246;           > 10 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C5D1CE7FD0, 16 bytes long.
 Data: <p  u&#246;           > 70 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C5D1CE78F0, 16 bytes long.
 Data: < &#192; u&#246;           > 18 C0 19 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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