Task 38675904

Name test_559-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND4092_0
Workunit 31617850
Created 26 Oct 2026, 9:41:17 UTC
Sent 26 Oct 2026, 9:41:21 UTC
Report deadline 31 Oct 2026, 9:41:21 UTC
Received 26 Oct 2026, 11:05:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609406
Run time 1 hours 3 min 57 sec
CPU time 1 hours 0 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,072.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 715.82 MB
Peak swap size 9.74 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:02:39 (2396): wrapper (7.9.26016): starting
03:02:39 (2396): 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
03:02:42 (2396): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:02:42 (2396): 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
04:04:39 (2396): C:/Windows/system32/cmd.exe exited; CPU time 3612.453125
04:04:39 (2396): 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: 76297991 bytes.
Dumping objects ->
{3835195} normal block at 0x0000027E1F6FED40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000027E1F6FE2C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000027E1F6FE480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000027E1DB65D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000027E1DB65B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x0000027E1F7EA610, 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) : {3835107} normal block at 0x0000027E1DB5FC70, 8 bytes long.
 Data: <  &#174; ~   > 00 00 AE 1D 7E 02 00 00 
{3833957} normal block at 0x0000027E1DB5FB80, 8 bytes long.
 Data: <0R&#182; ~   > 30 52 B6 1D 7E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000027E1DB61F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027E1DB57230, 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 0x0000027E1DB67390, 16 bytes long.
 Data: < c&#182; ~           > 98 63 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027E1DB670C0, 16 bytes long.
 Data: <pc&#182; ~           > 70 63 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027E1DB61280, 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 0x0000027E1DB66990, 16 bytes long.
 Data: <Hc&#182; ~           > 48 63 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027E1DB668F0, 16 bytes long.
 Data: < c&#182; ~           > 20 63 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027E1DB67250, 16 bytes long.
 Data: <&#248;b&#182; ~           > F8 62 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027E1DB66DA0, 16 bytes long.
 Data: <&#208;b&#182; ~           > D0 62 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027E1DB658B0, 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 0x0000027E1DB67070, 16 bytes long.
 Data: <&#168;&#181;&#180; ~           > A8 B5 B4 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027E1DB60980, 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 0x0000027E1DB668A0, 16 bytes long.
 Data: < &#181;&#180; ~           > 80 B5 B4 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027E1DB66E90, 16 bytes long.
 Data: <X&#181;&#180; ~           > 58 B5 B4 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027E1DB66D50, 16 bytes long.
 Data: <0&#181;&#180; ~           > 30 B5 B4 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027E1DB66940, 16 bytes long.
 Data: < &#181;&#180; ~           > 08 B5 B4 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027E1DB66C60, 16 bytes long.
 Data: <&#224;&#180;&#180; ~           > E0 B4 B4 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027E1DB66850, 16 bytes long.
 Data: <&#184;&#180;&#180; ~           > B8 B4 B4 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027E1DB610A0, 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 0x0000027E1DB66580, 16 bytes long.
 Data: < &#180;&#180; ~           > 90 B4 B4 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027E1DB4B490, 320 bytes long.
 Data: < e&#182; ~   &#160; &#182; ~   > 80 65 B6 1D 7E 02 00 00 A0 10 B6 1D 7E 02 00 00 
{274} normal block at 0x0000027E1DB66F80, 16 bytes long.
 Data: <&#176;b&#182; ~           > B0 62 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027E1DB67020, 16 bytes long.
 Data: < b&#182; ~           > 88 62 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027E1DB60EC0, 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 0x0000027E1DB66800, 16 bytes long.
 Data: <`b&#182; ~           > 60 62 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027E1DB60E00, 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 0x0000027E1DB66FD0, 16 bytes long.
 Data: <&#168;a&#182; ~           > A8 61 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027E1DB665D0, 16 bytes long.
 Data: < a&#182; ~           > 80 61 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027E1DB66D00, 16 bytes long.
 Data: <Xa&#182; ~           > 58 61 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027E1DB66710, 16 bytes long.
 Data: <0a&#182; ~           > 30 61 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027E1DB66CB0, 16 bytes long.
 Data: < a&#182; ~           > 08 61 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027E1DB5FF40, 16 bytes long.
 Data: <&#224;`&#182; ~           > E0 60 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027E1DB5FE50, 16 bytes long.
 Data: <&#176;_&#182; ~           > B0 5F B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027E1DB65FB0, 40 bytes long.
 Data: <P&#254;&#181; ~    &#166;~ ~   > 50 FE B5 1D 7E 02 00 00 10 A6 7E 1F 7E 02 00 00 
{260} normal block at 0x0000027E1DB5FEF0, 16 bytes long.
 Data: <&#192;`&#182; ~           > C0 60 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027E1DB5FBD0, 16 bytes long.
 Data: < `&#182; ~           > 98 60 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027E1DB60920, 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 0x0000027E1DB5FA40, 16 bytes long.
 Data: <p`&#182; ~           > 70 60 B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027E1DB66070, 992 bytes long.
 Data: <@&#250;&#181; ~    	&#182; ~   > 40 FA B5 1D 7E 02 00 00 20 09 B6 1D 7E 02 00 00 
{92} normal block at 0x0000027E1DB60680, 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 0x0000027E1DB60080, 16 bytes long.
 Data: <&#208;^&#182; ~           > D0 5E B6 1D 7E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000027E1DB65ED0, 40 bytes long.
 Data: <  &#182; ~     &#182; ~   > 80 00 B6 1D 7E 02 00 00 80 06 B6 1D 7E 02 00 00 
{69} normal block at 0x0000027E1DB5FD10, 16 bytes long.
 Data: < &#234;{&#199;&#247;           > 80 EA 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027E1DB5F810, 16 bytes long.
 Data: <@&#233;{&#199;&#247;           > 40 E9 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027E1DB60350, 16 bytes long.
 Data: <&#248;Wx&#199;&#247;           > F8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027E1DB5F590, 16 bytes long.
 Data: <&#216;Wx&#199;&#247;           > D8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027E1DB5FFE0, 16 bytes long.
 Data: <P x&#199;&#247;           > 50 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027E1DB60260, 16 bytes long.
 Data: <0 x&#199;&#247;           > 30 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027E1DB60030, 16 bytes long.
 Data: <&#224; x&#199;&#247;           > E0 02 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027E1DB5F9F0, 16 bytes long.
 Data: <  x&#199;&#247;           > 10 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027E1DB5F770, 16 bytes long.
 Data: <p x&#199;&#247;           > 70 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027E1DB5FCC0, 16 bytes long.
 Data: < &#192;v&#199;&#247;           > 18 C0 76 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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