Task 38659010

Name test_957-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND2331_0
Workunit 31602566
Created 24 Oct 2026, 13:13:09 UTC
Sent 24 Oct 2026, 13:22:18 UTC
Report deadline 29 Oct 2026, 13:22:18 UTC
Received 24 Oct 2026, 13:48:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 607849
Run time 24 min
CPU time 21 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,485.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.11 MB
Peak swap size 6.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:25:02 (14456): wrapper (7.9.26016): starting
15:25:02 (14456): 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
15:25:03 (14456): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:25:03 (14456): 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\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 'C:\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
15:47:50 (14456): C:/Windows/system32/cmd.exe exited; CPU time 1308.031250
15:47:50 (14456): 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: 23726491 bytes.
Dumping objects ->
{3835270} normal block at 0x00000180EC2D9FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000180EC2D9E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000180EC2D9F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x00000180EC2DA870, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x00000180EC2D9ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x00000180EDFDBA80, 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) : {3835182} normal block at 0x00000180EC2AE780, 8 bytes long.
 Data: <  o&#236;    > 00 00 6F EC 80 01 00 00 
{3833969} normal block at 0x00000180EC2AEF50, 8 bytes long.
 Data: <@&#248;&#254;&#237;    > 40 F8 FE ED 80 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000180EC2AFAB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000180EC2A71E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000180EC2B7860, 16 bytes long.
 Data: < |+&#236;            > 98 7C 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000180EC2B7040, 16 bytes long.
 Data: <p|+&#236;            > 70 7C 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000180EC2B1320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000180EC2B73B0, 16 bytes long.
 Data: <H|+&#236;            > 48 7C 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000180EC2B6C30, 16 bytes long.
 Data: < |+&#236;            > 20 7C 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000180EC2B6F50, 16 bytes long.
 Data: <&#248;{+&#236;            > F8 7B 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000180EC2B7220, 16 bytes long.
 Data: <&#208;{+&#236;            > D0 7B 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000180EC2B5460, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000180EC2B6A00, 16 bytes long.
 Data: <H&#159;*&#236;            > 48 9F 2A EC 80 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000180EC2B1D40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000180EC2B6F00, 16 bytes long.
 Data: < &#159;*&#236;            > 20 9F 2A EC 80 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000180EC2B7270, 16 bytes long.
 Data: <&#248;&#158;*&#236;            > F8 9E 2A EC 80 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000180EC2B6DC0, 16 bytes long.
 Data: <&#208;&#158;*&#236;            > D0 9E 2A EC 80 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000180EC2B7630, 16 bytes long.
 Data: <&#168;&#158;*&#236;            > A8 9E 2A EC 80 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000180EC2B6E10, 16 bytes long.
 Data: < &#158;*&#236;            > 80 9E 2A EC 80 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000180EC2B7310, 16 bytes long.
 Data: <X&#158;*&#236;            > 58 9E 2A EC 80 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000180EC2B12C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000180EC2B6FF0, 16 bytes long.
 Data: <0&#158;*&#236;            > 30 9E 2A EC 80 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000180EC2A9E30, 320 bytes long.
 Data: <&#240;o+&#236;    &#192; +&#236;    > F0 6F 2B EC 80 01 00 00 C0 12 2B EC 80 01 00 00 
{280} normal block at 0x00000180EC2B77C0, 16 bytes long.
 Data: <&#176;{+&#236;            > B0 7B 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000180EC2B6D70, 16 bytes long.
 Data: < {+&#236;            > 88 7B 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000180EC2B1AA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000180EC2B6BE0, 16 bytes long.
 Data: <`{+&#236;            > 60 7B 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000180EC2B1740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000180EC2B7720, 16 bytes long.
 Data: <&#168;z+&#236;            > A8 7A 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000180EC2B71D0, 16 bytes long.
 Data: < z+&#236;            > 80 7A 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000180EC2B6FA0, 16 bytes long.
 Data: <Xz+&#236;            > 58 7A 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000180EC2B7400, 16 bytes long.
 Data: <0z+&#236;            > 30 7A 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000180EC2B75E0, 16 bytes long.
 Data: < z+&#236;            > 08 7A 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000180EC2B6AF0, 16 bytes long.
 Data: <&#224;y+&#236;            > E0 79 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000180EC2B7540, 16 bytes long.
 Data: < S+&#236;            > 10 53 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000180EC2B5310, 40 bytes long.
 Data: <@u+&#236;     &#186;&#253;&#237;    > 40 75 2B EC 80 01 00 00 80 BA FD ED 80 01 00 00 
{266} normal block at 0x00000180EC2B6B90, 16 bytes long.
 Data: <&#192;y+&#236;            > C0 79 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000180EC2B7180, 16 bytes long.
 Data: < y+&#236;            > 98 79 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000180EC2B1500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000180EC2B6E60, 16 bytes long.
 Data: <py+&#236;            > 70 79 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000180EC2B7970, 992 bytes long.
 Data: <`n+&#236;      +&#236;    > 60 6E 2B EC 80 01 00 00 00 15 2B EC 80 01 00 00 
{98} normal block at 0x00000180EC2B18C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000180EC2AE3C0, 16 bytes long.
 Data: <&#224;P+&#236;            > E0 50 2B EC 80 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000180EC2B50E0, 40 bytes long.
 Data: <&#192;&#227;*&#236;    &#192; +&#236;    > C0 E3 2A EC 80 01 00 00 C0 18 2B EC 80 01 00 00 
{75} normal block at 0x00000180EC2AE320, 16 bytes long.
 Data: < &#234;&#186;&#231;&#247;           > 80 EA BA E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000180EC2AE820, 16 bytes long.
 Data: <@&#233;&#186;&#231;&#247;           > 40 E9 BA E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000180EC2AE500, 16 bytes long.
 Data: <&#248;W&#183;&#231;&#247;           > F8 57 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000180EC2AEE10, 16 bytes long.
 Data: <&#216;W&#183;&#231;&#247;           > D8 57 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000180EC2AE410, 16 bytes long.
 Data: <P &#183;&#231;&#247;           > 50 04 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000180EC2AEBE0, 16 bytes long.
 Data: <0 &#183;&#231;&#247;           > 30 04 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000180EC2AEDC0, 16 bytes long.
 Data: <&#224; &#183;&#231;&#247;           > E0 02 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000180EC2AEFA0, 16 bytes long.
 Data: <  &#183;&#231;&#247;           > 10 04 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000180EC2AEB90, 16 bytes long.
 Data: <p &#183;&#231;&#247;           > 70 04 B7 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000180EC2AEFF0, 16 bytes long.
 Data: < &#192;&#181;&#231;&#247;           > 18 C0 B5 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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