Task 38688739

Name test_692-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND3496_0
Workunit 31630063
Created 28 Oct 2026, 15:54:01 UTC
Sent 28 Oct 2026, 15:54:06 UTC
Report deadline 2 Nov 2026, 15:54:06 UTC
Received 28 Oct 2026, 18:06:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653795
Run time 1 hours 3 min 52 sec
CPU time 1 hours 0 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,071.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.43 MB
Peak swap size 3.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:02:49 (10084): wrapper (7.9.26016): starting
12:02:49 (10084): 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
12:02:50 (10084): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:02:50 (10084): 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\8\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\8\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
13:06:13 (10084): C:/Windows/system32/cmd.exe exited; CPU time 3628.343750
13:06:13 (10084): 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: 45749803 bytes.
Dumping objects ->
{3835176} normal block at 0x00000193F2405D00, 48 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 0x00000193F2405C90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x00000193F2405210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835143} normal block at 0x00000193F2405750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835132} normal block at 0x00000193F2405440, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835101} normal block at 0x00000193F3F0B4C0, 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) : {3835088} normal block at 0x00000193F23D6610, 8 bytes long.
 Data: <  ;&#242;&#147;   > 00 00 3B F2 93 01 00 00 
{3833945} normal block at 0x00000193F23D71A0, 8 bytes long.
 Data: < &#169;<&#242;&#147;   > 90 A9 3C F2 93 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000193F23E08D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000193F23E1810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000193F23E27C0, 16 bytes long.
 Data: <&#168;->&#242;&#147;           > A8 2D 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000193F23E20E0, 16 bytes long.
 Data: < ->&#242;&#147;           > 80 2D 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000193F23DCD10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000193F23E1FA0, 16 bytes long.
 Data: <X->&#242;&#147;           > 58 2D 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000193F23E1C80, 16 bytes long.
 Data: <0->&#242;&#147;           > 30 2D 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000193F23E24A0, 16 bytes long.
 Data: < ->&#242;&#147;           > 08 2D 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000193F23E2860, 16 bytes long.
 Data: <&#224;,>&#242;&#147;           > E0 2C 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000193F23DB0A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000193F23E1A00, 16 bytes long.
 Data: <&#168; >&#242;&#147;           > A8 17 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000193F23DCCB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000193F23E2310, 16 bytes long.
 Data: <  >&#242;&#147;           > 80 17 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000193F23E2720, 16 bytes long.
 Data: <X >&#242;&#147;           > 58 17 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000193F23E1FF0, 16 bytes long.
 Data: <0 >&#242;&#147;           > 30 17 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000193F23E2630, 16 bytes long.
 Data: <  >&#242;&#147;           > 08 17 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000193F23E1EB0, 16 bytes long.
 Data: <&#224; >&#242;&#147;           > E0 16 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000193F23E1F00, 16 bytes long.
 Data: <&#184; >&#242;&#147;           > B8 16 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000193F23DCB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000193F23E2680, 16 bytes long.
 Data: <  >&#242;&#147;           > 90 16 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000193F23E1690, 320 bytes long.
 Data: < &>&#242;&#147;    &#203;=&#242;&#147;   > 80 26 3E F2 93 01 00 00 90 CB 3D F2 93 01 00 00 
{268} normal block at 0x00000193F23E25E0, 16 bytes long.
 Data: <&#192;,>&#242;&#147;           > C0 2C 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000193F23E1E60, 16 bytes long.
 Data: < ,>&#242;&#147;           > 98 2C 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000193F23DC830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000193F23E1C30, 16 bytes long.
 Data: <p,>&#242;&#147;           > 70 2C 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000193F23DCB30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000193F23E22C0, 16 bytes long.
 Data: <&#184;+>&#242;&#147;           > B8 2B 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000193F23E2810, 16 bytes long.
 Data: < +>&#242;&#147;           > 90 2B 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000193F23E2770, 16 bytes long.
 Data: <h+>&#242;&#147;           > 68 2B 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000193F23E1AF0, 16 bytes long.
 Data: <@+>&#242;&#147;           > 40 2B 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000193F23E1BE0, 16 bytes long.
 Data: < +>&#242;&#147;           > 18 2B 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000193F23E1910, 16 bytes long.
 Data: <&#240;*>&#242;&#147;           > F0 2A 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000193F23E1AA0, 16 bytes long.
 Data: < &#173;=&#242;&#147;           > 20 AD 3D F2 93 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000193F23DAD20, 40 bytes long.
 Data: <&#160; >&#242;&#147;   &#192;&#180;&#240;&#243;&#147;   > A0 1A 3E F2 93 01 00 00 C0 B4 F0 F3 93 01 00 00 
{254} normal block at 0x00000193F23E1E10, 16 bytes long.
 Data: <&#208;*>&#242;&#147;           > D0 2A 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000193F23E1DC0, 16 bytes long.
 Data: <&#168;*>&#242;&#147;           > A8 2A 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000193F23DC050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000193F23E2090, 16 bytes long.
 Data: < *>&#242;&#147;           > 80 2A 3E F2 93 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000193F23E2A80, 992 bytes long.
 Data: <  >&#242;&#147;   P&#192;=&#242;&#147;   > 90 20 3E F2 93 01 00 00 50 C0 3D F2 93 01 00 00 
{86} normal block at 0x00000193F23DC7D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000193F23D6BB0, 16 bytes long.
 Data: < &#173;=&#242;&#147;           > 90 AD 3D F2 93 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000193F23DAD90, 40 bytes long.
 Data: <&#176;k=&#242;&#147;   &#208;&#199;=&#242;&#147;   > B0 6B 3D F2 93 01 00 00 D0 C7 3D F2 93 01 00 00 
{63} normal block at 0x00000193F23D6700, 16 bytes long.
 Data: < &#234; U&#246;           > 80 EA 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000193F23D6AC0, 16 bytes long.
 Data: <@&#233; U&#246;           > 40 E9 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000193F23D6A70, 16 bytes long.
 Data: <&#248;W&#253;T&#246;           > F8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000193F23D7290, 16 bytes long.
 Data: <&#216;W&#253;T&#246;           > D8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000193F23D6A20, 16 bytes long.
 Data: <P &#253;T&#246;           > 50 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000193F23D65C0, 16 bytes long.
 Data: <0 &#253;T&#246;           > 30 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000193F23D69D0, 16 bytes long.
 Data: <&#224; &#253;T&#246;           > E0 02 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000193F23D66B0, 16 bytes long.
 Data: <  &#253;T&#246;           > 10 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000193F23D64D0, 16 bytes long.
 Data: <p &#253;T&#246;           > 70 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000193F23D6CF0, 16 bytes long.
 Data: < &#192;&#251;T&#246;           > 18 C0 FB 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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