Task 38677813

Name test_38-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND1102_0
Workunit 31619669
Created 26 Oct 2026, 15:29:13 UTC
Sent 26 Oct 2026, 15:29:22 UTC
Report deadline 31 Oct 2026, 15:29:22 UTC
Received 26 Oct 2026, 17:15:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654844
Run time 34 min 50 sec
CPU time 30 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.81 MB
Peak swap size 2.38 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:40:36 (8504): wrapper (7.9.26016): starting
18:40:36 (8504): 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
18:40:39 (8504): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:40:39 (8504): 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 'G:\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 'G:\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
19:13:45 (8504): C:/Windows/system32/cmd.exe exited; CPU time 1825.234375
19:13:45 (8504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 24172703 bytes.
Dumping objects ->
{3835451} normal block at 0x000001D7CA0F5B60, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x000001D7CA0F60A0, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x000001D7CA0F5A10, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x000001D7CA0F54D0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x000001D7CA0F6030, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x000001D7CBCF26D0, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x000001D7CBD50F00, 160 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) : {3835362} normal block at 0x000001D7CA0C6360, 8 bytes long.
 Data: <  	&#202;&#215;   > 00 00 09 CA D7 01 00 00 
{3834641} normal block at 0x000001D7CBD518A0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001D7CA0C6630, 8 bytes long.
 Data: <&#240; &#216;&#203;&#215;   > F0 16 D8 CB D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D7CA0CFD90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D7CA0B5AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001D7CA0D0D80, 16 bytes long.
 Data: < 2 &#202;&#215;           > 98 32 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D7CA0D0D30, 16 bytes long.
 Data: <p2 &#202;&#215;           > 70 32 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D7CA0CC8A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001D7CA0D1A00, 16 bytes long.
 Data: <H2 &#202;&#215;           > 48 32 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D7CA0D0FB0, 16 bytes long.
 Data: < 2 &#202;&#215;           > 20 32 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D7CA0D0CE0, 16 bytes long.
 Data: <&#248;1 &#202;&#215;           > F8 31 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D7CA0D18C0, 16 bytes long.
 Data: <&#208;1 &#202;&#215;           > D0 31 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D7CA0CB300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001D7CA0D1550, 16 bytes long.
 Data: <xZ &#202;&#215;           > 78 5A 0B CA D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D7CA0CC780, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001D7CA0D1870, 16 bytes long.
 Data: <PZ &#202;&#215;           > 50 5A 0B CA D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D7CA0D1370, 16 bytes long.
 Data: <(Z &#202;&#215;           > 28 5A 0B CA D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D7CA0D0F60, 16 bytes long.
 Data: < Z &#202;&#215;           > 00 5A 0B CA D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D7CA0D1820, 16 bytes long.
 Data: <&#216;Y &#202;&#215;           > D8 59 0B CA D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D7CA0D0BA0, 16 bytes long.
 Data: <&#176;Y &#202;&#215;           > B0 59 0B CA D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D7CA0D1AF0, 16 bytes long.
 Data: < Y &#202;&#215;           > 88 59 0B CA D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D7CA0CC720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001D7CA0D1730, 16 bytes long.
 Data: <`Y &#202;&#215;           > 60 59 0B CA D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D7CA0B5960, 320 bytes long.
 Data: <0  &#202;&#215;    &#199; &#202;&#215;   > 30 17 0D CA D7 01 00 00 20 C7 0C CA D7 01 00 00 
{268} normal block at 0x000001D7CA0D1AA0, 16 bytes long.
 Data: <&#176;1 &#202;&#215;           > B0 31 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D7CA0D17D0, 16 bytes long.
 Data: < 1 &#202;&#215;           > 88 31 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D7CA0CCBA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001D7CA0D1230, 16 bytes long.
 Data: <`1 &#202;&#215;           > 60 31 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D7CA0CC480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001D7CA0D1280, 16 bytes long.
 Data: <&#168;0 &#202;&#215;           > A8 30 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D7CA0D14B0, 16 bytes long.
 Data: < 0 &#202;&#215;           > 80 30 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D7CA0D0E70, 16 bytes long.
 Data: <X0 &#202;&#215;           > 58 30 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D7CA0D16E0, 16 bytes long.
 Data: <00 &#202;&#215;           > 30 30 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D7CA0D1460, 16 bytes long.
 Data: < 0 &#202;&#215;           > 08 30 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D7CA0D1780, 16 bytes long.
 Data: <&#224;/ &#202;&#215;           > E0 2F 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D7CA0D19B0, 16 bytes long.
 Data: < &#175; &#202;&#215;           > 10 AF 0C CA D7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D7CA0CAF10, 40 bytes long.
 Data: <&#176;  &#202;&#215;   &#208;&&#207;&#203;&#215;   > B0 19 0D CA D7 01 00 00 D0 26 CF CB D7 01 00 00 
{254} normal block at 0x000001D7CA0D1690, 16 bytes long.
 Data: <&#192;/ &#202;&#215;           > C0 2F 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D7CA0D1000, 16 bytes long.
 Data: < / &#202;&#215;           > 98 2F 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D7CA0CCD20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001D7CA0D0F10, 16 bytes long.
 Data: <p/ &#202;&#215;           > 70 2F 0D CA D7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D7CA0D2F70, 992 bytes long.
 Data: <   &#202;&#215;    &#205; &#202;&#215;   > 10 0F 0D CA D7 01 00 00 20 CD 0C CA D7 01 00 00 
{86} normal block at 0x000001D7CA0CCCC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001D7CA0C6720, 16 bytes long.
 Data: <&#160;&#181; &#202;&#215;           > A0 B5 0C CA D7 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D7CA0CB5A0, 40 bytes long.
 Data: < g &#202;&#215;   &#192;&#204; &#202;&#215;   > 20 67 0C CA D7 01 00 00 C0 CC 0C CA D7 01 00 00 
{63} normal block at 0x000001D7CA0C6310, 16 bytes long.
 Data: < &#234;"&#209;&#246;           > 80 EA 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D7CA0C6D10, 16 bytes long.
 Data: <@&#233;"&#209;&#246;           > 40 E9 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D7CA0C6950, 16 bytes long.
 Data: <&#248;W &#209;&#246;           > F8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D7CA0C6CC0, 16 bytes long.
 Data: <&#216;W &#209;&#246;           > D8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D7CA0C62C0, 16 bytes long.
 Data: <P  &#209;&#246;           > 50 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D7CA0C6590, 16 bytes long.
 Data: <0  &#209;&#246;           > 30 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D7CA0C67C0, 16 bytes long.
 Data: <&#224;  &#209;&#246;           > E0 02 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D7CA0C6220, 16 bytes long.
 Data: <   &#209;&#246;           > 10 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D7CA0C61D0, 16 bytes long.
 Data: <p  &#209;&#246;           > 70 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D7CA0C6180, 16 bytes long.
 Data: < &#192; &#209;&#246;           > 18 C0 1D D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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