Task 38682975

Name test_855-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND6200_0
Workunit 31624566
Created 27 Oct 2026, 9:55:44 UTC
Sent 27 Oct 2026, 9:55:47 UTC
Report deadline 1 Nov 2026, 9:55:47 UTC
Received 27 Oct 2026, 12:29:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645421
Run time 2 hours 32 min 42 sec
CPU time 2 hours 28 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,390.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.71 MB
Peak swap size 5.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:55:26 (8092): wrapper (7.9.26016): starting
02:55:26 (8092): 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
02:55:28 (8092): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:55:28 (8092): 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
05:26:47 (8092): C:/Windows/system32/cmd.exe exited; CPU time 8915.500000
05:26:47 (8092): 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: 162414223 bytes.
Dumping objects ->
{3835203} normal block at 0x0000020EA295C6C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000020EA0D44830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000020EA0D44670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x0000020EA0D44600, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x0000020EA0D447C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x0000020EA29A6E30, 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) : {3835115} normal block at 0x0000020EA0D3F570, 8 bytes long.
 Data: <   &#161;    > 00 00 14 A1 0E 02 00 00 
{3833963} normal block at 0x0000020EA0D3FED0, 8 bytes long.
 Data: < 6&#160;&#162;    > 80 36 A0 A2 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020EA0D40440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020EA0D36270, 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 0x0000020EA0D45560, 16 bytes long.
 Data: <(S&#212;&#160;            > 28 53 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020EA0D46370, 16 bytes long.
 Data: < S&#212;&#160;            > 00 53 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020EA0D3E540, 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 0x0000020EA0D463C0, 16 bytes long.
 Data: <&#216;R&#212;&#160;            > D8 52 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020EA0D460F0, 16 bytes long.
 Data: <&#176;R&#212;&#160;            > B0 52 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020EA0D46140, 16 bytes long.
 Data: < R&#212;&#160;            > 88 52 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020EA0D45920, 16 bytes long.
 Data: <`R&#212;&#160;            > 60 52 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020EA0D44440, 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 0x0000020EA0D462D0, 16 bytes long.
 Data: <8&#142;&#211;&#160;            > 38 8E D3 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020EA0D3EBA0, 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 0x0000020EA0D460A0, 16 bytes long.
 Data: < &#142;&#211;&#160;            > 10 8E D3 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020EA0D46280, 16 bytes long.
 Data: <&#232; &#211;&#160;            > E8 8D D3 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020EA0D45C90, 16 bytes long.
 Data: <&#192; &#211;&#160;            > C0 8D D3 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020EA0D45C40, 16 bytes long.
 Data: <  &#211;&#160;            > 98 8D D3 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020EA0D45BF0, 16 bytes long.
 Data: <p &#211;&#160;            > 70 8D D3 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020EA0D45EC0, 16 bytes long.
 Data: <H &#211;&#160;            > 48 8D D3 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020EA0D3F2C0, 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 0x0000020EA0D45CE0, 16 bytes long.
 Data: <  &#211;&#160;            > 20 8D D3 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020EA0D38D20, 320 bytes long.
 Data: <&#224;\&#212;&#160;    &#192;&#242;&#211;&#160;    > E0 5C D4 A0 0E 02 00 00 C0 F2 D3 A0 0E 02 00 00 
{277} normal block at 0x0000020EA0D45FB0, 16 bytes long.
 Data: <@R&#212;&#160;            > 40 52 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020EA0D45A60, 16 bytes long.
 Data: < R&#212;&#160;            > 18 52 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020EA0D3F320, 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 0x0000020EA0D46230, 16 bytes long.
 Data: <&#240;Q&#212;&#160;            > F0 51 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020EA0D3E600, 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 0x0000020EA0D46050, 16 bytes long.
 Data: <8Q&#212;&#160;            > 38 51 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020EA0D45B00, 16 bytes long.
 Data: < Q&#212;&#160;            > 10 51 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020EA0D45DD0, 16 bytes long.
 Data: <&#232;P&#212;&#160;            > E8 50 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020EA0D45D80, 16 bytes long.
 Data: <&#192;P&#212;&#160;            > C0 50 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020EA0D46320, 16 bytes long.
 Data: < P&#212;&#160;            > 98 50 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020EA0D3FC00, 16 bytes long.
 Data: <pP&#212;&#160;            > 70 50 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020EA0D3F9D0, 16 bytes long.
 Data: <@K&#212;&#160;            > 40 4B D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020EA0D44B40, 40 bytes long.
 Data: <&#208;&#249;&#211;&#160;    0n&#154;&#162;    > D0 F9 D3 A0 0E 02 00 00 30 6E 9A A2 0E 02 00 00 
{263} normal block at 0x0000020EA0D3F930, 16 bytes long.
 Data: <PP&#212;&#160;            > 50 50 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020EA0D3F8E0, 16 bytes long.
 Data: <(P&#212;&#160;            > 28 50 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020EA0D3E9C0, 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 0x0000020EA0D3F890, 16 bytes long.
 Data: < P&#212;&#160;            > 00 50 D4 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020EA0D45000, 992 bytes long.
 Data: < &#248;&#211;&#160;    &#192;&#233;&#211;&#160;    > 90 F8 D3 A0 0E 02 00 00 C0 E9 D3 A0 0E 02 00 00 
{95} normal block at 0x0000020EA0D3F260, 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 0x0000020EA0D3FCA0, 16 bytes long.
 Data: <&#176;&#210;&#210;&#160;            > B0 D2 D2 A0 0E 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020EA0D2D2B0, 40 bytes long.
 Data: <&#160;&#252;&#211;&#160;    `&#242;&#211;&#160;    > A0 FC D3 A0 0E 02 00 00 60 F2 D3 A0 0E 02 00 00 
{72} normal block at 0x0000020EA0D40290, 16 bytes long.
 Data: < &#234; t&#247;           > 80 EA 12 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020EA0D3FA70, 16 bytes long.
 Data: <@&#233; t&#247;           > 40 E9 12 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020EA0D3FE30, 16 bytes long.
 Data: <&#248;W t&#247;           > F8 57 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020EA0D40330, 16 bytes long.
 Data: <&#216;W t&#247;           > D8 57 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020EA0D3FC50, 16 bytes long.
 Data: <P  t&#247;           > 50 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020EA0D40240, 16 bytes long.
 Data: <0  t&#247;           > 30 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020EA0D3F4D0, 16 bytes long.
 Data: <&#224;  t&#247;           > E0 02 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020EA0D3FFC0, 16 bytes long.
 Data: <   t&#247;           > 10 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020EA0D3FF20, 16 bytes long.
 Data: <p  t&#247;           > 70 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020EA0D3F7F0, 16 bytes long.
 Data: < &#192; t&#247;           > 18 C0 0D 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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