Task 38685901

Name test_458-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND1589_0
Workunit 31627355
Created 27 Oct 2026, 23:34:14 UTC
Sent 27 Oct 2026, 23:34:22 UTC
Report deadline 1 Nov 2026, 23:34:22 UTC
Received 28 Oct 2026, 5:47:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 1 hours 13 min 45 sec
CPU time 1 hours 11 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,809.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.92 MB
Peak swap size 12.87 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:35:38 (5868): wrapper (7.9.26016): starting
05:35:38 (5868): 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
05:35:40 (5868): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:35:40 (5868): 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\24\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\24\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
06:46:54 (5868): C:/Windows/system32/cmd.exe exited; CPU time 4268.421875
06:46:54 (5868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 56118511 bytes.
Dumping objects ->
{3835251} normal block at 0x000001ED0A121640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001ED0A120C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001ED0A121330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001ED0A120AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001ED0A121410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001ED0A224770, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001ED0858CA80, 145 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) : {3835162} normal block at 0x000001ED08536910, 8 bytes long.
 Data: <  O &#237;   > 00 00 4F 08 ED 01 00 00 
{3834552} normal block at 0x000001ED0858BFF0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001ED08536460, 8 bytes long.
 Data: <  ( &#237;   > 10 17 28 0A ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001ED08541130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ED0853C400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001ED08542BC0, 16 bytes long.
 Data: <(6T &#237;           > 28 36 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ED08542940, 16 bytes long.
 Data: < 6T &#237;           > 00 36 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ED0853C680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001ED085428F0, 16 bytes long.
 Data: <&#216;5T &#237;           > D8 35 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ED08542DA0, 16 bytes long.
 Data: <&#176;5T &#237;           > B0 35 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ED085421C0, 16 bytes long.
 Data: < 5T &#237;           > 88 35 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ED08542260, 16 bytes long.
 Data: <`5T &#237;           > 60 35 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ED0853B380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001ED08542080, 16 bytes long.
 Data: <&#216;[R &#237;           > D8 5B 52 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ED0853CCE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001ED08542C10, 16 bytes long.
 Data: <&#176;[R &#237;           > B0 5B 52 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ED085429E0, 16 bytes long.
 Data: < [R &#237;           > 88 5B 52 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ED08541FE0, 16 bytes long.
 Data: <`[R &#237;           > 60 5B 52 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ED08542850, 16 bytes long.
 Data: <8[R &#237;           > 38 5B 52 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ED085427B0, 16 bytes long.
 Data: < [R &#237;           > 10 5B 52 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ED08542B70, 16 bytes long.
 Data: <&#232;ZR &#237;           > E8 5A 52 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ED0853CB60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001ED08542530, 16 bytes long.
 Data: <&#192;ZR &#237;           > C0 5A 52 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ED08525AC0, 320 bytes long.
 Data: <0%T &#237;   `&#203;S &#237;   > 30 25 54 08 ED 01 00 00 60 CB 53 08 ED 01 00 00 
{270} normal block at 0x000001ED08542B20, 16 bytes long.
 Data: <@5T &#237;           > 40 35 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ED08542CB0, 16 bytes long.
 Data: < 5T &#237;           > 18 35 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ED0853C500, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001ED08542E40, 16 bytes long.
 Data: <&#240;4T &#237;           > F0 34 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ED0853D340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001ED08542D00, 16 bytes long.
 Data: <84T &#237;           > 38 34 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ED08542120, 16 bytes long.
 Data: < 4T &#237;           > 10 34 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ED08542210, 16 bytes long.
 Data: <&#232;3T &#237;           > E8 33 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ED085428A0, 16 bytes long.
 Data: <&#192;3T &#237;           > C0 33 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ED08542490, 16 bytes long.
 Data: < 3T &#237;           > 98 33 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ED08542760, 16 bytes long.
 Data: <p3T &#237;           > 70 33 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ED085423F0, 16 bytes long.
 Data: < &#183;S &#237;           > 00 B7 53 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ED0853B700, 40 bytes long.
 Data: <&#240;#T &#237;   pG" &#237;   > F0 23 54 08 ED 01 00 00 70 47 22 0A ED 01 00 00 
{256} normal block at 0x000001ED08541F90, 16 bytes long.
 Data: <P3T &#237;           > 50 33 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001ED08542AD0, 16 bytes long.
 Data: <(3T &#237;           > 28 33 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001ED0853D160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001ED08542990, 16 bytes long.
 Data: < 3T &#237;           > 00 33 54 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001ED08543300, 992 bytes long.
 Data: < )T &#237;   `&#209;S &#237;   > 90 29 54 08 ED 01 00 00 60 D1 53 08 ED 01 00 00 
{88} normal block at 0x000001ED0853CD40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001ED08536FA0, 16 bytes long.
 Data: <&#208;&#180;S &#237;           > D0 B4 53 08 ED 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001ED0853B4D0, 40 bytes long.
 Data: <&#160;oS &#237;   @&#205;S &#237;   > A0 6F 53 08 ED 01 00 00 40 CD 53 08 ED 01 00 00 
{65} normal block at 0x000001ED08536AF0, 16 bytes long.
 Data: < &#234;&#244;&#181;&#246;           > 80 EA F4 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ED08536E60, 16 bytes long.
 Data: <@&#233;&#244;&#181;&#246;           > 40 E9 F4 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ED085367D0, 16 bytes long.
 Data: <&#248;W&#241;&#181;&#246;           > F8 57 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ED08537270, 16 bytes long.
 Data: <&#216;W&#241;&#181;&#246;           > D8 57 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ED08536D20, 16 bytes long.
 Data: <P &#241;&#181;&#246;           > 50 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ED08536780, 16 bytes long.
 Data: <0 &#241;&#181;&#246;           > 30 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001ED08536410, 16 bytes long.
 Data: <&#224; &#241;&#181;&#246;           > E0 02 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001ED08536CD0, 16 bytes long.
 Data: <  &#241;&#181;&#246;           > 10 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001ED08536690, 16 bytes long.
 Data: <p &#241;&#181;&#246;           > 70 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001ED085365F0, 16 bytes long.
 Data: < &#192;&#239;&#181;&#246;           > 18 C0 EF B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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