Task 38695669

Name test_786-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND3388_0
Workunit 31636355
Created 31 Oct 2026, 13:40:01 UTC
Sent 31 Oct 2026, 13:40:05 UTC
Report deadline 5 Nov 2026, 13:40:05 UTC
Received 31 Oct 2026, 18:31:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648979
Run time 1 hours 28 min 17 sec
CPU time 1 hours 24 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,141.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.30 MB
Peak swap size 6.69 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:04:22 (18660): wrapper (7.9.26016): starting
18:04:22 (18660): 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
18:04:23 (18660): Library/usr/bin/tar.exe exited; CPU time 0.046875
18:04:23 (18660): 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
19:31:15 (18660): C:/Windows/system32/cmd.exe exited; CPU time 5052.968750
19:31:15 (18660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 81745389 bytes.
Dumping objects ->
{3835281} normal block at 0x000001DC7400CB30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001DC7400C890, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001DC72314B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x000001DC72314AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001DC72314770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x000001DC74055680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000001DC7406EB20, 102 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) : {3835192} normal block at 0x000001DC7230F490, 8 bytes long.
 Data: <  &#148;r&#220;   > 00 00 94 72 DC 01 00 00 
{3834565} normal block at 0x000001DC7406E650, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001DC7230EF90, 8 bytes long.
 Data: <&#240;Z t&#220;   > F0 5A 0E 74 DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DC72310D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DC72306040, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DC72316280, 16 bytes long.
 Data: <hf1r&#220;           > 68 66 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DC72315420, 16 bytes long.
 Data: <@f1r&#220;           > 40 66 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DC7230FC40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DC72315B50, 16 bytes long.
 Data: < f1r&#220;           > 18 66 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DC72315BF0, 16 bytes long.
 Data: <&#240;e1r&#220;           > F0 65 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DC72315470, 16 bytes long.
 Data: <&#200;e1r&#220;           > C8 65 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DC723160A0, 16 bytes long.
 Data: <&#160;e1r&#220;           > A0 65 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DC72314E70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DC723153D0, 16 bytes long.
 Data: <X&#231;0r&#220;           > 58 E7 30 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DC7230FE80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DC72315AB0, 16 bytes long.
 Data: <0&#231;0r&#220;           > 30 E7 30 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DC72315A10, 16 bytes long.
 Data: < &#231;0r&#220;           > 08 E7 30 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DC72315920, 16 bytes long.
 Data: <&#224;&#230;0r&#220;           > E0 E6 30 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DC723158D0, 16 bytes long.
 Data: <&#184;&#230;0r&#220;           > B8 E6 30 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DC723159C0, 16 bytes long.
 Data: < &#230;0r&#220;           > 90 E6 30 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DC72315F60, 16 bytes long.
 Data: <h&#230;0r&#220;           > 68 E6 30 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DC7230F8E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001DC723154C0, 16 bytes long.
 Data: <@&#230;0r&#220;           > 40 E6 30 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DC7230E640, 320 bytes long.
 Data: <&#192;T1r&#220;   &#224;&#248;0r&#220;   > C0 54 31 72 DC 01 00 00 E0 F8 30 72 DC 01 00 00 
{274} normal block at 0x000001DC72315D30, 16 bytes long.
 Data: < e1r&#220;           > 80 65 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DC72315830, 16 bytes long.
 Data: <Xe1r&#220;           > 58 65 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DC7230FBE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DC72315A60, 16 bytes long.
 Data: <0e1r&#220;           > 30 65 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DC72310060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DC72315880, 16 bytes long.
 Data: <xd1r&#220;           > 78 64 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DC72316050, 16 bytes long.
 Data: <Pd1r&#220;           > 50 64 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DC72315790, 16 bytes long.
 Data: <(d1r&#220;           > 28 64 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DC72316190, 16 bytes long.
 Data: < d1r&#220;           > 00 64 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DC72315740, 16 bytes long.
 Data: <&#216;c1r&#220;           > D8 63 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DC72315BA0, 16 bytes long.
 Data: <&#176;c1r&#220;           > B0 63 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DC72315E70, 16 bytes long.
 Data: < J1r&#220;           > 10 4A 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DC72314A10, 40 bytes long.
 Data: <p^1r&#220;    V t&#220;   > 70 5E 31 72 DC 01 00 00 80 56 05 74 DC 01 00 00 
{260} normal block at 0x000001DC723157E0, 16 bytes long.
 Data: < c1r&#220;           > 90 63 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DC72315FB0, 16 bytes long.
 Data: <hc1r&#220;           > 68 63 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DC72310000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DC723160F0, 16 bytes long.
 Data: <@c1r&#220;           > 40 63 31 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DC72316340, 992 bytes long.
 Data: <&#240;`1r&#220;     1r&#220;   > F0 60 31 72 DC 01 00 00 00 00 31 72 DC 01 00 00 
{92} normal block at 0x000001DC7230FD00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DC7230F760, 16 bytes long.
 Data: <&#208;&#224;/r&#220;           > D0 E0 2F 72 DC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DC722FE0D0, 40 bytes long.
 Data: <`&#247;0r&#220;    &#253;0r&#220;   > 60 F7 30 72 DC 01 00 00 00 FD 30 72 DC 01 00 00 
{69} normal block at 0x000001DC7230EF40, 16 bytes long.
 Data: < &#234;&#212;U&#246;           > 80 EA D4 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DC7230F260, 16 bytes long.
 Data: <@&#233;&#212;U&#246;           > 40 E9 D4 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DC7230F350, 16 bytes long.
 Data: <&#248;W&#209;U&#246;           > F8 57 D1 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DC7230EB30, 16 bytes long.
 Data: <&#216;W&#209;U&#246;           > D8 57 D1 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DC7230EDB0, 16 bytes long.
 Data: <P &#209;U&#246;           > 50 04 D1 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DC7230E900, 16 bytes long.
 Data: <0 &#209;U&#246;           > 30 04 D1 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DC7230E8B0, 16 bytes long.
 Data: <&#224; &#209;U&#246;           > E0 02 D1 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DC7230F710, 16 bytes long.
 Data: <  &#209;U&#246;           > 10 04 D1 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DC7230EA40, 16 bytes long.
 Data: <p &#209;U&#246;           > 70 04 D1 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DC7230F6C0, 16 bytes long.
 Data: < &#192;&#207;U&#246;           > 18 C0 CF 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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