Task 38676456

Name test_23-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND6556_0
Workunit 31618371
Created 26 Oct 2026, 11:23:31 UTC
Sent 26 Oct 2026, 11:23:43 UTC
Report deadline 31 Oct 2026, 11:23:43 UTC
Received 26 Oct 2026, 12:09:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606795
Run time 44 min
CPU time 39 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.73 MB
Peak swap size 5.35 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:25:14 (63116): wrapper (7.9.26016): starting
05:25:14 (63116): 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
05:25:15 (63116): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:25:15 (63116): 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
06:08:53 (63116): C:/Windows/system32/cmd.exe exited; CPU time 2392.968750
06:08:53 (63116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 56301591 bytes.
Dumping objects ->
{3835232} normal block at 0x00000166C36CD230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000166C1944F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x00000166C1944F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x00000166C1945000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x00000166C1944EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x00000166C3719B20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x00000166C19A9E40, 140 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) : {3835143} normal block at 0x00000166C193ED80, 8 bytes long.
 Data: <  &#223;&#193;f   > 00 00 DF C1 66 01 00 00 
{3834543} normal block at 0x00000166C19AA730, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000166C193F0F0, 8 bytes long.
 Data: <`Jz&#195;f   > 60 4A 7A C3 66 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000166C1940B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000166C1936780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000166C1945790, 16 bytes long.
 Data: <&#248;g&#148;&#193;f           > F8 67 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000166C1945E70, 16 bytes long.
 Data: <&#208;g&#148;&#193;f           > D0 67 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000166C1940210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000166C1945CE0, 16 bytes long.
 Data: <&#168;g&#148;&#193;f           > A8 67 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000166C1945560, 16 bytes long.
 Data: < g&#148;&#193;f           > 80 67 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000166C1946140, 16 bytes long.
 Data: <Xg&#148;&#193;f           > 58 67 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000166C1946370, 16 bytes long.
 Data: <0g&#148;&#193;f           > 30 67 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000166C1944A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000166C1945740, 16 bytes long.
 Data: <&#200;&#231;&#147;&#193;f           > C8 E7 93 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000166C1940630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000166C1946320, 16 bytes long.
 Data: <&#160;&#231;&#147;&#193;f           > A0 E7 93 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000166C19460F0, 16 bytes long.
 Data: <x&#231;&#147;&#193;f           > 78 E7 93 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000166C19460A0, 16 bytes long.
 Data: <P&#231;&#147;&#193;f           > 50 E7 93 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000166C1946230, 16 bytes long.
 Data: <(&#231;&#147;&#193;f           > 28 E7 93 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000166C19462D0, 16 bytes long.
 Data: < &#231;&#147;&#193;f           > 00 E7 93 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000166C1946050, 16 bytes long.
 Data: <&#216;&#230;&#147;&#193;f           > D8 E6 93 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000166C19401B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000166C1945A60, 16 bytes long.
 Data: <&#176;&#230;&#147;&#193;f           > B0 E6 93 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000166C193E6B0, 320 bytes long.
 Data: <`Z&#148;&#193;f   &#176; &#148;&#193;f   > 60 5A 94 C1 66 01 00 00 B0 01 94 C1 66 01 00 00 
{276} normal block at 0x00000166C1945A10, 16 bytes long.
 Data: < g&#148;&#193;f           > 10 67 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000166C1945D80, 16 bytes long.
 Data: <&#232;f&#148;&#193;f           > E8 66 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000166C19402D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000166C19459C0, 16 bytes long.
 Data: <&#192;f&#148;&#193;f           > C0 66 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000166C193FF70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000166C1945AB0, 16 bytes long.
 Data: < f&#148;&#193;f           > 08 66 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000166C1945600, 16 bytes long.
 Data: <&#224;e&#148;&#193;f           > E0 65 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000166C1945920, 16 bytes long.
 Data: <&#184;e&#148;&#193;f           > B8 65 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000166C1945C90, 16 bytes long.
 Data: < e&#148;&#193;f           > 90 65 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000166C19455B0, 16 bytes long.
 Data: <he&#148;&#193;f           > 68 65 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000166C1945C40, 16 bytes long.
 Data: <@e&#148;&#193;f           > 40 65 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000166C1945510, 16 bytes long.
 Data: <0K&#148;&#193;f           > 30 4B 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000166C1944B30, 40 bytes long.
 Data: < U&#148;&#193;f    &#155;q&#195;f   > 10 55 94 C1 66 01 00 00 20 9B 71 C3 66 01 00 00 
{262} normal block at 0x00000166C1945830, 16 bytes long.
 Data: < e&#148;&#193;f           > 20 65 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000166C1945880, 16 bytes long.
 Data: <&#248;d&#148;&#193;f           > F8 64 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000166C193FA90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000166C1946000, 16 bytes long.
 Data: <&#208;d&#148;&#193;f           > D0 64 94 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000166C19464D0, 992 bytes long.
 Data: < `&#148;&#193;f    &#250;&#147;&#193;f   > 00 60 94 C1 66 01 00 00 90 FA 93 C1 66 01 00 00 
{94} normal block at 0x00000166C1940450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000166C193F5F0, 16 bytes long.
 Data: <&#192;&#230;&#146;&#193;f           > C0 E6 92 C1 66 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000166C192E6C0, 40 bytes long.
 Data: <&#240;&#245;&#147;&#193;f   P &#148;&#193;f   > F0 F5 93 C1 66 01 00 00 50 04 94 C1 66 01 00 00 
{71} normal block at 0x00000166C193EE70, 16 bytes long.
 Data: < &#234;&#159;&#172;&#247;           > 80 EA 9F AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000166C193EB50, 16 bytes long.
 Data: <@&#233;&#159;&#172;&#247;           > 40 E9 9F AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000166C193F2D0, 16 bytes long.
 Data: <&#248;W&#156;&#172;&#247;           > F8 57 9C AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000166C193F370, 16 bytes long.
 Data: <&#216;W&#156;&#172;&#247;           > D8 57 9C AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000166C193F7D0, 16 bytes long.
 Data: <P &#156;&#172;&#247;           > 50 04 9C AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000166C193F910, 16 bytes long.
 Data: <0 &#156;&#172;&#247;           > 30 04 9C AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000166C193F780, 16 bytes long.
 Data: <&#224; &#156;&#172;&#247;           > E0 02 9C AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000166C193EF10, 16 bytes long.
 Data: <  &#156;&#172;&#247;           > 10 04 9C AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000166C193F5A0, 16 bytes long.
 Data: <p &#156;&#172;&#247;           > 70 04 9C AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000166C193EA10, 16 bytes long.
 Data: < &#192;&#154;&#172;&#247;           > 18 C0 9A AC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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