Task 38674935

Name test_719-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND6674_0
Workunit 31616938
Created 26 Oct 2026, 6:46:27 UTC
Sent 26 Oct 2026, 6:46:31 UTC
Report deadline 31 Oct 2026, 6:46:31 UTC
Received 26 Oct 2026, 10:09:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562435
Run time 1 hours 40 min 22 sec
CPU time 1 hours 28 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 651.06 MB
Peak swap size 2.18 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:30:51 (8516): wrapper (7.9.26016): starting
02:30:51 (8516): 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
02:30:57 (8516): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:30:57 (8516): 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\4\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\4\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: Exiting with failure status due to previous errors
04:08:28 (8516): C:/Windows/system32/cmd.exe exited; CPU time 5316.093750
04:08:28 (8516): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 63448915 bytes.
Dumping objects ->
{3835252} normal block at 0x000001B9183E5BA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001B9183E6620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001B9183E6A10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x000001B9183E65B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001B9183E6310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x000001B91834BBC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001B9167E29B0, 235 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 0x000001B9167D6F40, 8 bytes long.
 Data: <    &#185;   > 00 00 17 18 B9 01 00 00 
{3834555} normal block at 0x000001B9167E24F0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001B9167D6B30, 8 bytes long.
 Data: < r> &#185;   > 90 72 3E 18 B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001B9167DFE70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B9167C5A40, 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 0x000001B9167E1AE0, 16 bytes long.
 Data: <&#184;4~ &#185;           > B8 34 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B9167E17C0, 16 bytes long.
 Data: < 4~ &#185;           > 90 34 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B9167DC880, 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 0x000001B9167E1860, 16 bytes long.
 Data: <h4~ &#185;           > 68 34 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B9167E0F50, 16 bytes long.
 Data: <@4~ &#185;           > 40 34 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B9167E0EB0, 16 bytes long.
 Data: < 4~ &#185;           > 18 34 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B9167E1B80, 16 bytes long.
 Data: <&#240;3~ &#185;           > F0 33 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B9167DB2F0, 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 0x000001B9167E1A90, 16 bytes long.
 Data: <X&#178;| &#185;           > 58 B2 7C 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B9167DD120, 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 0x000001B9167E1770, 16 bytes long.
 Data: <0&#178;| &#185;           > 30 B2 7C 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B9167E1720, 16 bytes long.
 Data: < &#178;| &#185;           > 08 B2 7C 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B9167E1090, 16 bytes long.
 Data: <&#224;&#177;| &#185;           > E0 B1 7C 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B9167E16D0, 16 bytes long.
 Data: <&#184;&#177;| &#185;           > B8 B1 7C 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B9167E15E0, 16 bytes long.
 Data: < &#177;| &#185;           > 90 B1 7C 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B9167E0F00, 16 bytes long.
 Data: <h&#177;| &#185;           > 68 B1 7C 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B9167DCBE0, 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 0x000001B9167E0E60, 16 bytes long.
 Data: <@&#177;| &#185;           > 40 B1 7C 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B9167CB140, 320 bytes long.
 Data: <` ~ &#185;   &#224;&#203;} &#185;   > 60 0E 7E 16 B9 01 00 00 E0 CB 7D 16 B9 01 00 00 
{268} normal block at 0x000001B9167E1220, 16 bytes long.
 Data: <&#208;3~ &#185;           > D0 33 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B9167E14F0, 16 bytes long.
 Data: <&#168;3~ &#185;           > A8 33 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B9167DCCA0, 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 0x000001B9167E14A0, 16 bytes long.
 Data: < 3~ &#185;           > 80 33 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B9167DCFA0, 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 0x000001B9167E1BD0, 16 bytes long.
 Data: <&#200;2~ &#185;           > C8 32 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B9167E18B0, 16 bytes long.
 Data: <&#160;2~ &#185;           > A0 32 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B9167E1CC0, 16 bytes long.
 Data: <x2~ &#185;           > 78 32 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B9167E1630, 16 bytes long.
 Data: <P2~ &#185;           > 50 32 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B9167E1680, 16 bytes long.
 Data: <(2~ &#185;           > 28 32 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B9167E1400, 16 bytes long.
 Data: < 2~ &#185;           > 00 32 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B9167E0FA0, 16 bytes long.
 Data: <&#224;&#175;} &#185;           > E0 AF 7D 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B9167DAFE0, 40 bytes long.
 Data: <&#160; ~ &#185;   &#192;&#187;4 &#185;   > A0 0F 7E 16 B9 01 00 00 C0 BB 34 18 B9 01 00 00 
{254} normal block at 0x000001B9167E19F0, 16 bytes long.
 Data: <&#224;1~ &#185;           > E0 31 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B9167E13B0, 16 bytes long.
 Data: <&#184;1~ &#185;           > B8 31 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B9167DC3A0, 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 0x000001B9167E19A0, 16 bytes long.
 Data: < 1~ &#185;           > 90 31 7E 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B9167E3190, 992 bytes long.
 Data: <&#160; ~ &#185;   &#160;&#195;} &#185;   > A0 19 7E 16 B9 01 00 00 A0 C3 7D 16 B9 01 00 00 
{86} normal block at 0x000001B9167DD000, 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 0x000001B9167D70D0, 16 bytes long.
 Data: <@&#180;} &#185;           > 40 B4 7D 16 B9 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001B9167DB440, 40 bytes long.
 Data: <&#208;p} &#185;    &#208;} &#185;   > D0 70 7D 16 B9 01 00 00 00 D0 7D 16 B9 01 00 00 
{63} normal block at 0x000001B9167D65E0, 16 bytes long.
 Data: < &#234;&#201;^&#247;           > 80 EA C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B9167D6450, 16 bytes long.
 Data: <@&#233;&#201;^&#247;           > 40 E9 C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B9167D6590, 16 bytes long.
 Data: <&#248;W&#198;^&#247;           > F8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B9167D6A40, 16 bytes long.
 Data: <&#216;W&#198;^&#247;           > D8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B9167D6B80, 16 bytes long.
 Data: <P &#198;^&#247;           > 50 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B9167D7080, 16 bytes long.
 Data: <0 &#198;^&#247;           > 30 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B9167D69A0, 16 bytes long.
 Data: <&#224; &#198;^&#247;           > E0 02 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B9167D6770, 16 bytes long.
 Data: <  &#198;^&#247;           > 10 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B9167D6AE0, 16 bytes long.
 Data: <p &#198;^&#247;           > 70 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B9167D6A90, 16 bytes long.
 Data: < &#192;&#196;^&#247;           > 18 C0 C4 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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