Task 38687336

Name test_78-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND3388_0
Workunit 31628729
Created 28 Oct 2026, 7:14:28 UTC
Sent 28 Oct 2026, 7:14:36 UTC
Report deadline 2 Nov 2026, 7:14:36 UTC
Received 28 Oct 2026, 7:33:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651312
Run time 17 min 45 sec
CPU time 16 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,279.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.41 MB
Peak swap size 10.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:15:23 (19068): wrapper (7.9.26016): starting
02:15:23 (19068): 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
02:15:24 (19068): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:15:24 (19068): 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\19\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\19\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
02:32:48 (19068): C:/Windows/system32/cmd.exe exited; CPU time 995.656250
02:32:48 (19068): 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: 22350899 bytes.
Dumping objects ->
{3835289} normal block at 0x0000019FAC014A90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000019FAC014940, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000019FAC0148D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835256} normal block at 0x0000019FAC0149B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000019FAC014860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835214} normal block at 0x0000019FADD5B3B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000019FAC06D530, 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) : {3835200} normal block at 0x0000019FAC00FAB0, 8 bytes long.
 Data: <  &#254;&#171;&#159;   > 00 00 FE AB 9F 01 00 00 
{3834577} normal block at 0x0000019FAC06D120, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000019FAC00FF60, 8 bytes long.
 Data: < J&#208;&#173;&#159;   > 10 4A D0 AD 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019FAC011240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019FAC005D10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000019FAC016140, 16 bytes long.
 Data: <&#200;S &#172;&#159;           > C8 53 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019FAC015D30, 16 bytes long.
 Data: <&#160;S &#172;&#159;           > A0 53 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019FAC00EEA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000019FAC015560, 16 bytes long.
 Data: <xS &#172;&#159;           > 78 53 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019FAC015790, 16 bytes long.
 Data: <PS &#172;&#159;           > 50 53 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019FAC016320, 16 bytes long.
 Data: <(S &#172;&#159;           > 28 53 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019FAC0162D0, 16 bytes long.
 Data: < S &#172;&#159;           > 00 53 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019FAC014630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000019FAC0160F0, 16 bytes long.
 Data: <&#216;&#228;&#255;&#171;&#159;           > D8 E4 FF AB 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019FAC00F020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000019FAC015830, 16 bytes long.
 Data: <&#176;&#228;&#255;&#171;&#159;           > B0 E4 FF AB 9F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019FAC0157E0, 16 bytes long.
 Data: < &#228;&#255;&#171;&#159;           > 88 E4 FF AB 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019FAC015600, 16 bytes long.
 Data: <`&#228;&#255;&#171;&#159;           > 60 E4 FF AB 9F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019FAC015BF0, 16 bytes long.
 Data: <8&#228;&#255;&#171;&#159;           > 38 E4 FF AB 9F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019FAC016230, 16 bytes long.
 Data: < &#228;&#255;&#171;&#159;           > 10 E4 FF AB 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019FAC016050, 16 bytes long.
 Data: <&#232;&#227;&#255;&#171;&#159;           > E8 E3 FF AB 9F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019FAC00F140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000019FAC0160A0, 16 bytes long.
 Data: <&#192;&#227;&#255;&#171;&#159;           > C0 E3 FF AB 9F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019FABFFE3C0, 320 bytes long.
 Data: <&#160;` &#172;&#159;   @&#241; &#172;&#159;   > A0 60 01 AC 9F 01 00 00 40 F1 00 AC 9F 01 00 00 
{273} normal block at 0x0000019FAC016280, 16 bytes long.
 Data: <&#224;R &#172;&#159;           > E0 52 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019FAC016410, 16 bytes long.
 Data: <&#184;R &#172;&#159;           > B8 52 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019FAC00EF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000019FAC0156F0, 16 bytes long.
 Data: < R &#172;&#159;           > 90 52 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019FAC00E840, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000019FAC016000, 16 bytes long.
 Data: <&#216;Q &#172;&#159;           > D8 51 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019FAC015BA0, 16 bytes long.
 Data: <&#176;Q &#172;&#159;           > B0 51 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019FAC015F60, 16 bytes long.
 Data: < Q &#172;&#159;           > 88 51 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019FAC0163C0, 16 bytes long.
 Data: <`Q &#172;&#159;           > 60 51 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019FAC010460, 16 bytes long.
 Data: <8Q &#172;&#159;           > 38 51 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019FAC010320, 16 bytes long.
 Data: < Q &#172;&#159;           > 10 51 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019FAC00F650, 16 bytes long.
 Data: < K &#172;&#159;           > 00 4B 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019FAC014B00, 40 bytes long.
 Data: <P&#246; &#172;&#159;   &#176;&#179;&#213;&#173;&#159;   > 50 F6 00 AC 9F 01 00 00 B0 B3 D5 AD 9F 01 00 00 
{259} normal block at 0x0000019FAC010230, 16 bytes long.
 Data: <&#240;P &#172;&#159;           > F0 50 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019FAC0101E0, 16 bytes long.
 Data: <&#200;P &#172;&#159;           > C8 50 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019FAC00E720, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000019FAC00FE20, 16 bytes long.
 Data: <&#160;P &#172;&#159;           > A0 50 01 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019FAC0150A0, 992 bytes long.
 Data: < &#254; &#172;&#159;    &#231; &#172;&#159;   > 20 FE 00 AC 9F 01 00 00 20 E7 00 AC 9F 01 00 00 
{91} normal block at 0x0000019FAC00F0E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000019FAC00FC90, 16 bytes long.
 Data: <&#208;&#210;&#255;&#171;&#159;           > D0 D2 FF AB 9F 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000019FABFFD2D0, 40 bytes long.
 Data: < &#252; &#172;&#159;   &#224;&#240; &#172;&#159;   > 90 FC 00 AC 9F 01 00 00 E0 F0 00 AC 9F 01 00 00 
{68} normal block at 0x0000019FAC00F8D0, 16 bytes long.
 Data: < &#234;&#140; &#247;           > 80 EA 8C 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019FAC00FDD0, 16 bytes long.
 Data: <@&#233;&#140; &#247;           > 40 E9 8C 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019FAC00FCE0, 16 bytes long.
 Data: <&#248;W&#137; &#247;           > F8 57 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019FAC00F7E0, 16 bytes long.
 Data: <&#216;W&#137; &#247;           > D8 57 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019FAC00F6F0, 16 bytes long.
 Data: <P &#137; &#247;           > 50 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019FAC00FF10, 16 bytes long.
 Data: <0 &#137; &#247;           > 30 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019FAC00F830, 16 bytes long.
 Data: <&#224; &#137; &#247;           > E0 02 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019FAC00FEC0, 16 bytes long.
 Data: <  &#137; &#247;           > 10 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019FAC00F880, 16 bytes long.
 Data: <p &#137; &#247;           > 70 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019FAC0100F0, 16 bytes long.
 Data: < &#192;&#135; &#247;           > 18 C0 87 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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