Task 38671841

Name test_743-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND0875_0
Workunit 31614026
Created 25 Oct 2026, 21:44:12 UTC
Sent 25 Oct 2026, 21:44:17 UTC
Report deadline 30 Oct 2026, 21:44:17 UTC
Received 25 Oct 2026, 22:15:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639137
Run time 30 min 55 sec
CPU time 28 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,451.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.42 MB
Peak swap size 8.31 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:46:03 (25364): wrapper (7.9.26016): starting
01:46:03 (25364): 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
01:46:05 (25364): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:46:05 (25364): 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\10\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\10\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
02:15:27 (25364): C:/Windows/system32/cmd.exe exited; CPU time 1693.578125
02:15:27 (25364): 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: 47822445 bytes.
Dumping objects ->
{3835387} normal block at 0x00000230DFF0ACF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x00000230DFF0ABA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x00000230DFEE4F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835354} normal block at 0x00000230DFEE4EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835343} normal block at 0x00000230DFEE4FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835312} normal block at 0x00000230E1C48EB0, 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) : {3835299} normal block at 0x00000230DFEDD3F0, 8 bytes long.
 Data: <  &#230;&#223;0   > 00 00 E6 DF 30 02 00 00 
{3833968} normal block at 0x00000230DFEDDA80, 8 bytes long.
 Data: <&#208;=&#202;&#225;0   > D0 3D CA E1 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000230DFEE0E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000230DFED62E0, 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 0x00000230DFEE5B10, 16 bytes long.
 Data: < l&#238;&#223;0           > 18 6C EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000230DFEE6880, 16 bytes long.
 Data: <&#240;k&#238;&#223;0           > F0 6B EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000230DFEDF970, 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 0x00000230DFEE60B0, 16 bytes long.
 Data: <&#200;k&#238;&#223;0           > C8 6B EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000230DFEE6790, 16 bytes long.
 Data: <&#160;k&#238;&#223;0           > A0 6B EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000230DFEE6830, 16 bytes long.
 Data: <xk&#238;&#223;0           > 78 6B EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000230DFEE6740, 16 bytes long.
 Data: <Pk&#238;&#223;0           > 50 6B EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000230DFEE52D0, 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 0x00000230DFEE66A0, 16 bytes long.
 Data: <&#184;&#242;&#236;&#223;0           > B8 F2 EC DF 30 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000230DFEDFF10, 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 0x00000230DFEE67E0, 16 bytes long.
 Data: < &#242;&#236;&#223;0           > 90 F2 EC DF 30 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000230DFEE6060, 16 bytes long.
 Data: <h&#242;&#236;&#223;0           > 68 F2 EC DF 30 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000230DFEE5FC0, 16 bytes long.
 Data: <@&#242;&#236;&#223;0           > 40 F2 EC DF 30 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000230DFEE6650, 16 bytes long.
 Data: < &#242;&#236;&#223;0           > 18 F2 EC DF 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000230DFEE5A70, 16 bytes long.
 Data: <&#240;&#241;&#236;&#223;0           > F0 F1 EC DF 30 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000230DFEE5F70, 16 bytes long.
 Data: <&#200;&#241;&#236;&#223;0           > C8 F1 EC DF 30 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000230DFEDFBB0, 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 0x00000230DFEE6600, 16 bytes long.
 Data: <&#160;&#241;&#236;&#223;0           > A0 F1 EC DF 30 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000230DFECF1A0, 320 bytes long.
 Data: < f&#238;&#223;0   &#176;&#251;&#237;&#223;0   > 00 66 EE DF 30 02 00 00 B0 FB ED DF 30 02 00 00 
{277} normal block at 0x00000230DFEE5D40, 16 bytes long.
 Data: <0k&#238;&#223;0           > 30 6B EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000230DFEE5A20, 16 bytes long.
 Data: < k&#238;&#223;0           > 08 6B EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000230DFEE0150, 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 0x00000230DFEE65B0, 16 bytes long.
 Data: <&#224;j&#238;&#223;0           > E0 6A EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000230DFEE0510, 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 0x00000230DFEE59D0, 16 bytes long.
 Data: <(j&#238;&#223;0           > 28 6A EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000230DFEE64C0, 16 bytes long.
 Data: < j&#238;&#223;0           > 00 6A EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000230DFEE6560, 16 bytes long.
 Data: <&#216;i&#238;&#223;0           > D8 69 EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000230DFEE6380, 16 bytes long.
 Data: <&#176;i&#238;&#223;0           > B0 69 EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000230DFEE6470, 16 bytes long.
 Data: < i&#238;&#223;0           > 88 69 EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000230DFEE5AC0, 16 bytes long.
 Data: <`i&#238;&#223;0           > 60 69 EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000230DFEE61F0, 16 bytes long.
 Data: < Q&#238;&#223;0           > 10 51 EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000230DFEE5110, 40 bytes long.
 Data: <&#240;a&#238;&#223;0   &#176;&#142;&#196;&#225;0   > F0 61 EE DF 30 02 00 00 B0 8E C4 E1 30 02 00 00 
{263} normal block at 0x00000230DFEE61A0, 16 bytes long.
 Data: <@i&#238;&#223;0           > 40 69 EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000230DFEE63D0, 16 bytes long.
 Data: < i&#238;&#223;0           > 18 69 EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000230DFEDFB50, 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 0x00000230DFEE5E80, 16 bytes long.
 Data: <&#240;h&#238;&#223;0           > F0 68 EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000230DFEE68F0, 992 bytes long.
 Data: < ^&#238;&#223;0   P&#251;&#237;&#223;0   > 80 5E EE DF 30 02 00 00 50 FB ED DF 30 02 00 00 
{95} normal block at 0x00000230DFEE0870, 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 0x00000230DFEDDEE0, 16 bytes long.
 Data: <`R&#238;&#223;0           > 60 52 EE DF 30 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000230DFEE5260, 40 bytes long.
 Data: <&#224;&#222;&#237;&#223;0   p &#238;&#223;0   > E0 DE ED DF 30 02 00 00 70 08 EE DF 30 02 00 00 
{72} normal block at 0x00000230DFEDD850, 16 bytes long.
 Data: < &#234;S&#210;&#247;           > 80 EA 53 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000230DFEDE070, 16 bytes long.
 Data: <@&#233;S&#210;&#247;           > 40 E9 53 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000230DFEDE0C0, 16 bytes long.
 Data: <&#248;WP&#210;&#247;           > F8 57 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000230DFEDDB20, 16 bytes long.
 Data: <&#216;WP&#210;&#247;           > D8 57 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000230DFEDE340, 16 bytes long.
 Data: <P P&#210;&#247;           > 50 04 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000230DFEDE250, 16 bytes long.
 Data: <0 P&#210;&#247;           > 30 04 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000230DFEDD620, 16 bytes long.
 Data: <&#224; P&#210;&#247;           > E0 02 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000230DFEDDCB0, 16 bytes long.
 Data: <  P&#210;&#247;           > 10 04 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000230DFEDE1B0, 16 bytes long.
 Data: <p P&#210;&#247;           > 70 04 50 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000230DFEDD710, 16 bytes long.
 Data: < &#192;N&#210;&#247;           > 18 C0 4E D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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