Task 38650392

Name test_302-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND4704_0
Workunit 31594899
Created 23 Oct 2026, 23:22:06 UTC
Sent 24 Oct 2026, 0:20:24 UTC
Report deadline 29 Oct 2026, 0:20:24 UTC
Received 24 Oct 2026, 1:28:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593343
Run time 1 hours 0 min 26 sec
CPU time 57 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.36 MB
Peak swap size 5.24 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:28:55 (66080): wrapper (7.9.26016): starting
09:28:55 (66080): 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
09:28:56 (66080): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:28:56 (66080): 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\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 'E:\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
10:27:20 (66080): C:/Windows/system32/cmd.exe exited; CPU time 3460.218750
10:27:20 (66080): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 75819895 bytes.
Dumping objects ->
{3835621} normal block at 0x000001843CC91090, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x000001843CC91330, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x000001843CC91410, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x000001843CC916B0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000001843CC911E0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x000001843CDDAFE0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001843CE13510, 135 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) : {3835532} normal block at 0x000001843AE3CBC0, 8 bytes long.
 Data: <   ;    > 00 00 1A 3B 84 01 00 00 
{3834786} normal block at 0x000001843CE14210, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834053} normal block at 0x000001843AE3C4E0, 8 bytes long.
 Data: <&#208;J <    > D0 4A E1 3C 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001843AE43880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001843AE3A420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001843AE4E650, 16 bytes long.
 Data: <&#168;  :            > A8 F2 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001843AE4E8D0, 16 bytes long.
 Data: <   :            > 80 F2 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001843AE48D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001843AE4E1F0, 16 bytes long.
 Data: <X  :            > 58 F2 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001843AE4EDD0, 16 bytes long.
 Data: <0  :            > 30 F2 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001843AE4E0B0, 16 bytes long.
 Data: <   :            > 08 F2 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001843AE4E060, 16 bytes long.
 Data: <   :            > E0 F1 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001843AE4A3F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001843AE4EBA0, 16 bytes long.
 Data: <H&#179; :            > 48 B3 E3 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001843AE48CE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001843AE4E880, 16 bytes long.
 Data: < &#179; :            > 20 B3 E3 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001843AE4EB00, 16 bytes long.
 Data: < &#178; :            > F8 B2 E3 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001843AE4EA60, 16 bytes long.
 Data: <&#208;&#178; :            > D0 B2 E3 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001843AE4EA10, 16 bytes long.
 Data: <&#168;&#178; :            > A8 B2 E3 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001843AE4E010, 16 bytes long.
 Data: < &#178; :            > 80 B2 E3 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001843AE4E7E0, 16 bytes long.
 Data: <X&#178; :            > 58 B2 E3 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001843AE487A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001843AE4E600, 16 bytes long.
 Data: <0&#178; :            > 30 B2 E3 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001843AE3B230, 320 bytes long.
 Data: <   :       :    > 00 E6 E4 3A 84 01 00 00 A0 87 E4 3A 84 01 00 00 
{275} normal block at 0x000001843AE4E330, 16 bytes long.
 Data: <&#192;  :            > C0 F1 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001843AE4E560, 16 bytes long.
 Data: <   :            > 98 F1 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001843AE493A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001843AE4E1A0, 16 bytes long.
 Data: <p  :            > 70 F1 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001843AE49280, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001843AE4E740, 16 bytes long.
 Data: <&#184;  :            > B8 F0 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001843AE4E150, 16 bytes long.
 Data: <   :            > 90 F0 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001843AE4EB50, 16 bytes long.
 Data: <h  :            > 68 F0 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001843AE4E6F0, 16 bytes long.
 Data: <@  :            > 40 F0 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001843AE4EF10, 16 bytes long.
 Data: <   :            > 18 F0 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001843AE4E830, 16 bytes long.
 Data: <   :            > F0 EF E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001843AE4E510, 16 bytes long.
 Data: < &#166; :            > 20 A6 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001843AE4A620, 40 bytes long.
 Data: <   :     &#175;&#221;<    > 10 E5 E4 3A 84 01 00 00 E0 AF DD 3C 84 01 00 00 
{261} normal block at 0x000001843AE4EBF0, 16 bytes long.
 Data: <&#208;  :            > D0 EF E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001843AE4EEC0, 16 bytes long.
 Data: <&#168;  :            > A8 EF E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001843AE49400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001843AE4DFC0, 16 bytes long.
 Data: <   :            > 80 EF E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001843AE4EF80, 992 bytes long.
 Data: <&#192;&#223; :       :    > C0 DF E4 3A 84 01 00 00 00 94 E4 3A 84 01 00 00 
{93} normal block at 0x000001843AE49040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001843AE3CFD0, 16 bytes long.
 Data: < &#167; :            > E0 A7 E4 3A 84 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001843AE4A7E0, 40 bytes long.
 Data: <&#208;&#207; :    @  :    > D0 CF E3 3A 84 01 00 00 40 90 E4 3A 84 01 00 00 
{68} normal block at 0x000001843AE3C350, 16 bytes long.
 Data: <  &#201;*            > 80 EA C9 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001843AE3C5D0, 16 bytes long.
 Data: <@ &#201;*            > 40 E9 C9 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001843AE3C300, 16 bytes long.
 Data: < W&#198;*            > F8 57 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001843AE3CF30, 16 bytes long.
 Data: <&#216;W&#198;*            > D8 57 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001843AE3C710, 16 bytes long.
 Data: <P &#198;*            > 50 04 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001843AE3CAD0, 16 bytes long.
 Data: <0 &#198;*            > 30 04 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001843AE3CA80, 16 bytes long.
 Data: <  &#198;*            > E0 02 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001843AE3C2B0, 16 bytes long.
 Data: <  &#198;*            > 10 04 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001843AE3C9E0, 16 bytes long.
 Data: <p &#198;*            > 70 04 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001843AE3D0C0, 16 bytes long.
 Data: < &#192;&#196;*            > 18 C0 C4 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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