Task 38687966

Name test_678-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND2907_0
Workunit 31629337
Created 28 Oct 2026, 10:46:44 UTC
Sent 28 Oct 2026, 10:46:50 UTC
Report deadline 2 Nov 2026, 10:46:50 UTC
Received 28 Oct 2026, 12:41:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 1 hours 25 min 47 sec
CPU time 1 hours 17 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,386.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.70 MB
Peak swap size 5.36 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:14:42 (13864): wrapper (7.9.26016): starting
12:14:42 (13864): 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
12:14:45 (13864): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:14:45 (13864): 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\11\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\11\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
13:38:15 (13864): C:/Windows/system32/cmd.exe exited; CPU time 4644.968750
13:38:16 (13864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 88753766 bytes.
Dumping objects ->
{3835279} normal block at 0x000002C2C4EE1250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000002C2C4EE0ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000002C2C4EE0CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x000002C2C4EE0C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000002C2C4EE1480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x000002C2C4FD4440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000002C2C4FEB560, 85 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) : {3835190} normal block at 0x000002C2C3397790, 8 bytes long.
 Data: <  &#208;&#196;&#194;   > 00 00 D0 C4 C2 02 00 00 
{3834561} normal block at 0x000002C2C4FEB9C0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000002C2C33979C0, 8 bytes long.
 Data: < + &#197;&#194;   > 20 2B 06 C5 C2 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002C2C33A2380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C2C338D420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002C2C33A33C0, 16 bytes long.
 Data: <(F:&#195;&#194;           > 28 46 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C2C33A3370, 16 bytes long.
 Data: < F:&#195;&#194;           > 00 46 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C2C339E310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002C2C33A32D0, 16 bytes long.
 Data: <&#216;E:&#195;&#194;           > D8 45 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C2C33A3F50, 16 bytes long.
 Data: <&#176;E:&#195;&#194;           > B0 45 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C2C33A3EB0, 16 bytes long.
 Data: < E:&#195;&#194;           > 88 45 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C2C33A3280, 16 bytes long.
 Data: <`E:&#195;&#194;           > 60 45 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C2C339C250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002C2C33A3B40, 16 bytes long.
 Data: < ]8&#195;&#194;           > 98 5D 38 C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C2C339E2B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002C2C33A35A0, 16 bytes long.
 Data: <p]8&#195;&#194;           > 70 5D 38 C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C2C33A3E10, 16 bytes long.
 Data: <H]8&#195;&#194;           > 48 5D 38 C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C2C33A3320, 16 bytes long.
 Data: < ]8&#195;&#194;           > 20 5D 38 C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C2C33A3910, 16 bytes long.
 Data: <&#248;\8&#195;&#194;           > F8 5C 38 C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C2C33A3DC0, 16 bytes long.
 Data: <&#208;\8&#195;&#194;           > D0 5C 38 C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C2C33A3230, 16 bytes long.
 Data: <&#168;\8&#195;&#194;           > A8 5C 38 C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C2C339DB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002C2C33A3AF0, 16 bytes long.
 Data: < \8&#195;&#194;           > 80 5C 38 C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C2C3385C80, 320 bytes long.
 Data: <&#240;::&#195;&#194;    &#219;9&#195;&#194;   > F0 3A 3A C3 C2 02 00 00 90 DB 39 C3 C2 02 00 00 
{271} normal block at 0x000002C2C33A3780, 16 bytes long.
 Data: <@E:&#195;&#194;           > 40 45 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C2C33A36E0, 16 bytes long.
 Data: < E:&#195;&#194;           > 18 45 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C2C339E550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002C2C33A3960, 16 bytes long.
 Data: <&#240;D:&#195;&#194;           > F0 44 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C2C339DAD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002C2C33A3C80, 16 bytes long.
 Data: <8D:&#195;&#194;           > 38 44 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C2C33A3870, 16 bytes long.
 Data: < D:&#195;&#194;           > 10 44 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C2C33A31E0, 16 bytes long.
 Data: <&#232;C:&#195;&#194;           > E8 43 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C2C33A3460, 16 bytes long.
 Data: <&#192;C:&#195;&#194;           > C0 43 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C2C33A3190, 16 bytes long.
 Data: < C:&#195;&#194;           > 98 43 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C2C33A3D20, 16 bytes long.
 Data: <pC:&#195;&#194;           > 70 43 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C2C33A4090, 16 bytes long.
 Data: <p&#193;9&#195;&#194;           > 70 C1 39 C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C2C339C170, 40 bytes long.
 Data: < @:&#195;&#194;   @D&#253;&#196;&#194;   > 90 40 3A C3 C2 02 00 00 40 44 FD C4 C2 02 00 00 
{257} normal block at 0x000002C2C33A3550, 16 bytes long.
 Data: <PC:&#195;&#194;           > 50 43 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C2C33A3CD0, 16 bytes long.
 Data: <(C:&#195;&#194;           > 28 43 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002C2C339DA10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002C2C33A3500, 16 bytes long.
 Data: < C:&#195;&#194;           > 00 43 3A C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002C2C33A4300, 992 bytes long.
 Data: < 5:&#195;&#194;    &#218;9&#195;&#194;   > 00 35 3A C3 C2 02 00 00 10 DA 39 C3 C2 02 00 00 
{89} normal block at 0x000002C2C339E070, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002C2C33980A0, 16 bytes long.
 Data: <`&#197;9&#195;&#194;           > 60 C5 39 C3 C2 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002C2C339C560, 40 bytes long.
 Data: <&#160; 9&#195;&#194;   p&#224;9&#195;&#194;   > A0 80 39 C3 C2 02 00 00 70 E0 39 C3 C2 02 00 00 
{66} normal block at 0x000002C2C3397650, 16 bytes long.
 Data: < &#234; &#177;&#247;           > 80 EA 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C2C3397E70, 16 bytes long.
 Data: <@&#233; &#177;&#247;           > 40 E9 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C2C33976F0, 16 bytes long.
 Data: <&#248;W&#154;&#177;&#247;           > F8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C2C3397600, 16 bytes long.
 Data: <&#216;W&#154;&#177;&#247;           > D8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C2C33983C0, 16 bytes long.
 Data: <P &#154;&#177;&#247;           > 50 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C2C3397470, 16 bytes long.
 Data: <0 &#154;&#177;&#247;           > 30 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C2C33975B0, 16 bytes long.
 Data: <&#224; &#154;&#177;&#247;           > E0 02 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C2C3397FB0, 16 bytes long.
 Data: <  &#154;&#177;&#247;           > 10 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002C2C3398320, 16 bytes long.
 Data: <p &#154;&#177;&#247;           > 70 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002C2C33982D0, 16 bytes long.
 Data: < &#192; &#177;&#247;           > 18 C0 98 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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