Task 38685224

Name test_839-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND2081_0
Workunit 31626701
Created 27 Oct 2026, 20:03:41 UTC
Sent 27 Oct 2026, 20:03:49 UTC
Report deadline 1 Nov 2026, 20:03:49 UTC
Received 27 Oct 2026, 22:57:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606795
Run time 1 hours 50 min 20 sec
CPU time 1 hours 50 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.94 MB
Peak swap size 5.35 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:59:18 (60768): wrapper (7.9.26016): starting
14:59:18 (60768): 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
14:59:19 (60768): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:59:19 (60768): 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\12\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\12\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
16:57:16 (60768): C:/Windows/system32/cmd.exe exited; CPU time 6620.281250
16:57:16 (60768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 149555075 bytes.
Dumping objects ->
{3835232} normal block at 0x0000019C4F21CB30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000019C4D534F20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000019C4D534EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x0000019C4D534E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000019C4D534DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x0000019C4F266DA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x0000019C4D59A180, 140 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) : {3835143} normal block at 0x0000019C4D52F910, 8 bytes long.
 Data: <  &#150;M&#156;   > 00 00 96 4D 9C 01 00 00 
{3834543} normal block at 0x0000019C4D59AA70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000019C4D52EBF0, 8 bytes long.
 Data: <`J/O&#156;   > 60 4A 2F 4F 9C 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019C4D531520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019C4D526D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000019C4D536190, 16 bytes long.
 Data: <&#248;gSM&#156;           > F8 67 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019C4D535D80, 16 bytes long.
 Data: <&#208;gSM&#156;           > D0 67 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019C4D5307B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000019C4D5360A0, 16 bytes long.
 Data: <&#168;gSM&#156;           > A8 67 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019C4D536140, 16 bytes long.
 Data: < gSM&#156;           > 80 67 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019C4D535970, 16 bytes long.
 Data: <XgSM&#156;           > 58 67 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019C4D5363C0, 16 bytes long.
 Data: <0gSM&#156;           > 30 67 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019C4D5349E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000019C4D536280, 16 bytes long.
 Data: <&#200;&#231;RM&#156;           > C8 E7 52 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019C4D52FC70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000019C4D5356F0, 16 bytes long.
 Data: <&#160;&#231;RM&#156;           > A0 E7 52 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019C4D535790, 16 bytes long.
 Data: <x&#231;RM&#156;           > 78 E7 52 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019C4D536320, 16 bytes long.
 Data: <P&#231;RM&#156;           > 50 E7 52 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019C4D535830, 16 bytes long.
 Data: <(&#231;RM&#156;           > 28 E7 52 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019C4D5360F0, 16 bytes long.
 Data: < &#231;RM&#156;           > 00 E7 52 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019C4D5357E0, 16 bytes long.
 Data: <&#216;&#230;RM&#156;           > D8 E6 52 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019C4D52FD30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000019C4D535C90, 16 bytes long.
 Data: <&#176;&#230;RM&#156;           > B0 E6 52 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019C4D52E6B0, 320 bytes long.
 Data: < \SM&#156;   0&#253;RM&#156;   > 90 5C 53 4D 9C 01 00 00 30 FD 52 4D 9C 01 00 00 
{276} normal block at 0x0000019C4D535B50, 16 bytes long.
 Data: < gSM&#156;           > 10 67 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019C4D535F10, 16 bytes long.
 Data: <&#232;fSM&#156;           > E8 66 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019C4D5306F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000019C4D535EC0, 16 bytes long.
 Data: <&#192;fSM&#156;           > C0 66 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019C4D52F9D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000019C4D5356A0, 16 bytes long.
 Data: < fSM&#156;           > 08 66 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019C4D536050, 16 bytes long.
 Data: <&#224;eSM&#156;           > E0 65 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019C4D535510, 16 bytes long.
 Data: <&#184;eSM&#156;           > B8 65 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019C4D536460, 16 bytes long.
 Data: < eSM&#156;           > 90 65 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019C4D535C40, 16 bytes long.
 Data: <heSM&#156;           > 68 65 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019C4D535DD0, 16 bytes long.
 Data: <@eSM&#156;           > 40 65 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019C4D536000, 16 bytes long.
 Data: <&#240;LSM&#156;           > F0 4C 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019C4D534CF0, 40 bytes long.
 Data: < `SM&#156;   &#160;m&O&#156;   > 00 60 53 4D 9C 01 00 00 A0 6D 26 4F 9C 01 00 00 
{262} normal block at 0x0000019C4D535AB0, 16 bytes long.
 Data: < eSM&#156;           > 20 65 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019C4D536370, 16 bytes long.
 Data: <&#248;dSM&#156;           > F8 64 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019C4D52FCD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000019C4D535BF0, 16 bytes long.
 Data: <&#208;dSM&#156;           > D0 64 53 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019C4D5364D0, 992 bytes long.
 Data: <&#240;[SM&#156;   &#208;&#252;RM&#156;   > F0 5B 53 4D 9C 01 00 00 D0 FC 52 4D 9C 01 00 00 
{94} normal block at 0x0000019C4D5301B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000019C4D52EE20, 16 bytes long.
 Data: <&#192;&#230;QM&#156;           > C0 E6 51 4D 9C 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000019C4D51E6C0, 40 bytes long.
 Data: < &#238;RM&#156;   &#176; SM&#156;   > 20 EE 52 4D 9C 01 00 00 B0 01 53 4D 9C 01 00 00 
{71} normal block at 0x0000019C4D52EF10, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 17 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019C4D52F320, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 17 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019C4D52EB00, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019C4D52EAB0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019C4D52F640, 16 bytes long.
 Data: <P   &#247;           > 50 04 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019C4D52F140, 16 bytes long.
 Data: <0   &#247;           > 30 04 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019C4D52ED30, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019C4D52F230, 16 bytes long.
 Data: <    &#247;           > 10 04 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019C4D52EF60, 16 bytes long.
 Data: <p   &#247;           > 70 04 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019C4D52ED80, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 12 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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