Task 38677184

Name test_633-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND9630_0
Workunit 31619065
Created 26 Oct 2026, 13:33:10 UTC
Sent 26 Oct 2026, 13:33:13 UTC
Report deadline 31 Oct 2026, 13:33:13 UTC
Received 26 Oct 2026, 14:54:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654842
Run time 40 min 57 sec
CPU time 39 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.22 MB
Peak swap size 11.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:12:22 (19332): wrapper (7.9.26016): starting
16:12:22 (19332): 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
16:12:24 (19332): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:12:24 (19332): 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 'E:\ProgramData\BOINC\slots\2\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 'E:\ProgramData\BOINC\slots\2\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
16:52:37 (19332): C:/Windows/system32/cmd.exe exited; CPU time 2371.203125
16:52:37 (19332): 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: 36016637 bytes.
Dumping objects ->
{3835234} normal block at 0x000001FC999270E0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001FC99927310, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001FC99926E40, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x000001FC999271C0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001FC99926DD0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x000001FC998CB7C0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x000001FC97DBDC60, 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) : {3835145} normal block at 0x000001FC97CD6370, 8 bytes long.
 Data: <  &#196;&#151;&#252;   > 00 00 C4 97 FC 01 00 00 
{3834544} normal block at 0x000001FC97DBD9C0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001FC97CD6870, 8 bytes long.
 Data: <&#192;&#195;&#211;&#151;&#252;   > C0 C3 D3 97 FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001FC97CDFDE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC97CCA750, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001FC97CE1910, 16 bytes long.
 Data: <h5&#206;&#151;&#252;           > 68 35 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FC97CE17D0, 16 bytes long.
 Data: <@5&#206;&#151;&#252;           > 40 35 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FC97CDCDA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001FC97CE1A00, 16 bytes long.
 Data: < 5&#206;&#151;&#252;           > 18 35 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FC97CE16E0, 16 bytes long.
 Data: <&#240;4&#206;&#151;&#252;           > F0 34 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FC97CE1690, 16 bytes long.
 Data: <&#200;4&#206;&#151;&#252;           > C8 34 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FC97CE15F0, 16 bytes long.
 Data: <&#160;4&#206;&#151;&#252;           > A0 34 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC97CDB330, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001FC97CE1D70, 16 bytes long.
 Data: <&#232;&#192;&#205;&#151;&#252;           > E8 C0 CD 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FC97CDC620, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001FC97CE14B0, 16 bytes long.
 Data: <&#192;&#192;&#205;&#151;&#252;           > C0 C0 CD 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FC97CE1550, 16 bytes long.
 Data: < &#192;&#205;&#151;&#252;           > 98 C0 CD 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FC97CE11E0, 16 bytes long.
 Data: <p&#192;&#205;&#151;&#252;           > 70 C0 CD 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC97CE1C30, 16 bytes long.
 Data: <H&#192;&#205;&#151;&#252;           > 48 C0 CD 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FC97CE19B0, 16 bytes long.
 Data: < &#192;&#205;&#151;&#252;           > 20 C0 CD 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC97CE15A0, 16 bytes long.
 Data: <&#248;&#191;&#205;&#151;&#252;           > F8 BF CD 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FC97CDCD40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001FC97CE1B90, 16 bytes long.
 Data: <&#208;&#191;&#205;&#151;&#252;           > D0 BF CD 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC97CDBFD0, 320 bytes long.
 Data: <  &#206;&#151;&#252;   @&#205;&#205;&#151;&#252;   > 90 1B CE 97 FC 01 00 00 40 CD CD 97 FC 01 00 00 
{269} normal block at 0x000001FC97CE10F0, 16 bytes long.
 Data: < 4&#206;&#151;&#252;           > 80 34 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC97CE1B40, 16 bytes long.
 Data: <X4&#206;&#151;&#252;           > 58 34 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC97CDD2E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001FC97CE1870, 16 bytes long.
 Data: <04&#206;&#151;&#252;           > 30 34 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FC97CDC440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001FC97CE1640, 16 bytes long.
 Data: <x3&#206;&#151;&#252;           > 78 33 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FC97CE0EC0, 16 bytes long.
 Data: <P3&#206;&#151;&#252;           > 50 33 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FC97CE1BE0, 16 bytes long.
 Data: <(3&#206;&#151;&#252;           > 28 33 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FC97CE1230, 16 bytes long.
 Data: < 3&#206;&#151;&#252;           > 00 33 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FC97CE1460, 16 bytes long.
 Data: <&#216;2&#206;&#151;&#252;           > D8 32 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FC97CE1500, 16 bytes long.
 Data: <&#176;2&#206;&#151;&#252;           > B0 32 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FC97CE1780, 16 bytes long.
 Data: <&#192;&#178;&#205;&#151;&#252;           > C0 B2 CD 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FC97CDB2C0, 40 bytes long.
 Data: <  &#206;&#151;&#252;   &#192;&#183;&#140; &#252;   > 80 17 CE 97 FC 01 00 00 C0 B7 8C 99 FC 01 00 00 
{255} normal block at 0x000001FC97CE12D0, 16 bytes long.
 Data: < 2&#206;&#151;&#252;           > 90 32 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FC97CE0FB0, 16 bytes long.
 Data: <h2&#206;&#151;&#252;           > 68 32 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FC97CDCE60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001FC97CE1730, 16 bytes long.
 Data: <@2&#206;&#151;&#252;           > 40 32 CE 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001FC97CE3240, 992 bytes long.
 Data: <0 &#206;&#151;&#252;   `&#206;&#205;&#151;&#252;   > 30 17 CE 97 FC 01 00 00 60 CE CD 97 FC 01 00 00 
{87} normal block at 0x000001FC97CDCC20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001FC97CD6CD0, 16 bytes long.
 Data: <@&#175;&#205;&#151;&#252;           > 40 AF CD 97 FC 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001FC97CDAF40, 40 bytes long.
 Data: <&#208;l&#205;&#151;&#252;    &#204;&#205;&#151;&#252;   > D0 6C CD 97 FC 01 00 00 20 CC CD 97 FC 01 00 00 
{64} normal block at 0x000001FC97CD6320, 16 bytes long.
 Data: < &#234;&#207;&#208;&#247;           > 80 EA CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FC97CD62D0, 16 bytes long.
 Data: <@&#233;&#207;&#208;&#247;           > 40 E9 CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FC97CD6F50, 16 bytes long.
 Data: <&#248;W&#204;&#208;&#247;           > F8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FC97CD6730, 16 bytes long.
 Data: <&#216;W&#204;&#208;&#247;           > D8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FC97CD6C30, 16 bytes long.
 Data: <P &#204;&#208;&#247;           > 50 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FC97CD63C0, 16 bytes long.
 Data: <0 &#204;&#208;&#247;           > 30 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FC97CD66E0, 16 bytes long.
 Data: <&#224; &#204;&#208;&#247;           > E0 02 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FC97CD65F0, 16 bytes long.
 Data: <  &#204;&#208;&#247;           > 10 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FC97CD6EB0, 16 bytes long.
 Data: <p &#204;&#208;&#247;           > 70 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FC97CD6E60, 16 bytes long.
 Data: < &#192;&#202;&#208;&#247;           > 18 C0 CA D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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