Task 38696884

Name test_971-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND7838_0
Workunit 31637499
Created 1 Nov 2026, 5:59:04 UTC
Sent 1 Nov 2026, 5:59:10 UTC
Report deadline 6 Nov 2026, 5:59:10 UTC
Received 1 Nov 2026, 7:51:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641825
Run time 1 hours 28 min 33 sec
CPU time 1 hours 19 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,147.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.75 MB
Peak swap size 2.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:26:10 (22240): wrapper (7.9.26016): starting
07:26:10 (22240): 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
07:26:13 (22240): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:26:13 (22240): 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 'D:\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 'D:\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
08:51:03 (22240): C:/Windows/system32/cmd.exe exited; CPU time 4777.046875
08:51:03 (22240): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 83977817 bytes.
Dumping objects ->
{3835227} normal block at 0x000001C2D123CE50, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001C2D123D0F0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001C2D123C910, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x000001C2D123C750, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001C2CF5EB180, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x000001C2D1284210, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x000001C2CF5F2E60, 215 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) : {3835138} normal block at 0x000001C2CF5E6F70, 8 bytes long.
 Data: <   &#209;&#194;   > 00 00 0F D1 C2 01 00 00 
{3834541} normal block at 0x000001C2D10EE760, 215 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001C2CF5E6980, 8 bytes long.
 Data: <&#176;&#164;]&#207;&#194;   > B0 A4 5D CF C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001C2CF5F0C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C2CF5DB9A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001C2CF5F1C80, 16 bytes long.
 Data: <83_&#207;&#194;           > 38 33 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C2CF5F1C30, 16 bytes long.
 Data: < 3_&#207;&#194;           > 10 33 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C2CF5EC610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001C2CF5F1BE0, 16 bytes long.
 Data: <&#232;2_&#207;&#194;           > E8 32 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C2CF5F1AF0, 16 bytes long.
 Data: <&#192;2_&#207;&#194;           > C0 32 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C2CF5F1FA0, 16 bytes long.
 Data: < 2_&#207;&#194;           > 98 32 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C2CF5F29F0, 16 bytes long.
 Data: <p2_&#207;&#194;           > 70 32 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C2CF5EB0A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001C2CF5F1E10, 16 bytes long.
 Data: <xZ]&#207;&#194;           > 78 5A 5D CF C2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C2CF5EC910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001C2CF5F26D0, 16 bytes long.
 Data: <PZ]&#207;&#194;           > 50 5A 5D CF C2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C2CF5F1AA0, 16 bytes long.
 Data: <(Z]&#207;&#194;           > 28 5A 5D CF C2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C2CF5F2680, 16 bytes long.
 Data: < Z]&#207;&#194;           > 00 5A 5D CF C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C2CF5F2630, 16 bytes long.
 Data: <&#216;Y]&#207;&#194;           > D8 59 5D CF C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C2CF5F1B90, 16 bytes long.
 Data: <&#176;Y]&#207;&#194;           > B0 59 5D CF C2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C2CF5F29A0, 16 bytes long.
 Data: < Y]&#207;&#194;           > 88 59 5D CF C2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C2CF5EC5B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001C2CF5F25E0, 16 bytes long.
 Data: <`Y]&#207;&#194;           > 60 59 5D CF C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C2CF5D5960, 320 bytes long.
 Data: <&#224;%_&#207;&#194;   &#176;&#197;^&#207;&#194;   > E0 25 5F CF C2 01 00 00 B0 C5 5E CF C2 01 00 00 
{267} normal block at 0x000001C2CF5F2590, 16 bytes long.
 Data: <P2_&#207;&#194;           > 50 32 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C2CF5F2270, 16 bytes long.
 Data: <(2_&#207;&#194;           > 28 32 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C2CF5EC7F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001C2CF5F1FF0, 16 bytes long.
 Data: < 2_&#207;&#194;           > 00 32 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C2CF5EC130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001C2CF5F2950, 16 bytes long.
 Data: <H1_&#207;&#194;           > 48 31 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C2CF5F2540, 16 bytes long.
 Data: < 1_&#207;&#194;           > 20 31 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C2CF5F24F0, 16 bytes long.
 Data: <&#248;0_&#207;&#194;           > F8 30 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C2CF5F2220, 16 bytes long.
 Data: <&#208;0_&#207;&#194;           > D0 30 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C2CF5F2900, 16 bytes long.
 Data: <&#168;0_&#207;&#194;           > A8 30 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C2CF5F20E0, 16 bytes long.
 Data: < 0_&#207;&#194;           > 80 30 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C2CF5F2090, 16 bytes long.
 Data: <&#176;&#179;^&#207;&#194;           > B0 B3 5E CF C2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C2CF5EB3B0, 40 bytes long.
 Data: <  _&#207;&#194;    B(&#209;&#194;   > 90 20 5F CF C2 01 00 00 10 42 28 D1 C2 01 00 00 
{253} normal block at 0x000001C2CF5F2720, 16 bytes long.
 Data: <`0_&#207;&#194;           > 60 30 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C2CF5F2860, 16 bytes long.
 Data: <80_&#207;&#194;           > 38 30 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001C2CF5EC9D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001C2CF5F24A0, 16 bytes long.
 Data: < 0_&#207;&#194;           > 10 30 5F CF C2 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001C2CF5F3010, 992 bytes long.
 Data: <&#160;$_&#207;&#194;   &#208;&#201;^&#207;&#194;   > A0 24 5F CF C2 01 00 00 D0 C9 5E CF C2 01 00 00 
{85} normal block at 0x000001C2CF5ECEB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001C2CF5E6520, 16 bytes long.
 Data: <&#224;&#174;^&#207;&#194;           > E0 AE 5E CF C2 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001C2CF5EAEE0, 40 bytes long.
 Data: < e^&#207;&#194;   &#176;&#206;^&#207;&#194;   > 20 65 5E CF C2 01 00 00 B0 CE 5E CF C2 01 00 00 
{62} normal block at 0x000001C2CF5E6E30, 16 bytes long.
 Data: < &#234;}&#132;&#247;           > 80 EA 7D 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C2CF5E6480, 16 bytes long.
 Data: <@&#233;}&#132;&#247;           > 40 E9 7D 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C2CF5E67F0, 16 bytes long.
 Data: <&#248;Wz&#132;&#247;           > F8 57 7A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C2CF5E6430, 16 bytes long.
 Data: <&#216;Wz&#132;&#247;           > D8 57 7A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C2CF5E6BB0, 16 bytes long.
 Data: <P z&#132;&#247;           > 50 04 7A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C2CF5E67A0, 16 bytes long.
 Data: <0 z&#132;&#247;           > 30 04 7A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C2CF5E6B10, 16 bytes long.
 Data: <&#224; z&#132;&#247;           > E0 02 7A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C2CF5E6110, 16 bytes long.
 Data: <  z&#132;&#247;           > 10 04 7A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C2CF5E6390, 16 bytes long.
 Data: <p z&#132;&#247;           > 70 04 7A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001C2CF5E6ED0, 16 bytes long.
 Data: < &#192;x&#132;&#247;           > 18 C0 78 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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