Task 38677652

Name test_859-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND2317_0
Workunit 31619516
Created 26 Oct 2026, 14:59:12 UTC
Sent 26 Oct 2026, 14:59:19 UTC
Report deadline 31 Oct 2026, 14:59:19 UTC
Received 26 Oct 2026, 15:18:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650591
Run time 18 min 30 sec
CPU time 17 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,075.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.89 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:00:31 (2508): wrapper (7.9.26016): starting
16:00:31 (2508): 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
16:00:32 (2508): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:00:32 (2508): 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 'G:\BOINC\DATA\slots\16\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 'G:\BOINC\DATA\slots\16\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
16:18:11 (2508): C:/Windows/system32/cmd.exe exited; CPU time 1045.625000
16:18:11 (2508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 16658203 bytes.
Dumping objects ->
{3835187} normal block at 0x00000189930A6940, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835176} normal block at 0x0000018994E9FDF0, 32 bytes long.
 Data: <HOME=G:\BOINC\DA> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835165} normal block at 0x0000018994EA0870, 32 bytes long.
 Data: <TMP=G:\BOINC\DAT> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3835154} normal block at 0x0000018994EA0CF0, 32 bytes long.
 Data: <TEMP=G:\BOINC\DA> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835143} normal block at 0x0000018994EA0570, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835112} normal block at 0x00000189930A6710, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
..\api\boinc_api.cpp(309) : {3835099} normal block at 0x000001899309F0E0, 8 bytes long.
 Data: <  Y&#147;&#137;   > 00 00 59 93 89 01 00 00 
{3833951} normal block at 0x000001899309F950, 8 bytes long.
 Data: <&#192;X&#235;&#148;&#137;   > C0 58 EB 94 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000189930A1900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001899308FB00, 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 0x00000189930A5840, 16 bytes long.
 Data: <&#184;b &#147;&#137;           > B8 62 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189930A5160, 16 bytes long.
 Data: < b &#147;&#137;           > 90 62 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001899309D960, 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 0x00000189930A58E0, 16 bytes long.
 Data: <hb &#147;&#137;           > 68 62 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000189930A56B0, 16 bytes long.
 Data: <@b &#147;&#137;           > 40 62 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000189930A53E0, 16 bytes long.
 Data: < b &#147;&#137;           > 18 62 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000189930A5980, 16 bytes long.
 Data: <&#240;a &#147;&#137;           > F0 61 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000189930A6A20, 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 0x00000189930A5660, 16 bytes long.
 Data: <&#184;&#236;	&#147;&#137;           > B8 EC 09 93 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001899309D660, 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 0x00000189930A5070, 16 bytes long.
 Data: < &#236;	&#147;&#137;           > 90 EC 09 93 89 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000189930A5610, 16 bytes long.
 Data: <h&#236;	&#147;&#137;           > 68 EC 09 93 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000189930A59D0, 16 bytes long.
 Data: <@&#236;	&#147;&#137;           > 40 EC 09 93 89 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000189930A5B10, 16 bytes long.
 Data: < &#236;	&#147;&#137;           > 18 EC 09 93 89 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000189930A5250, 16 bytes long.
 Data: <&#240;&#235;	&#147;&#137;           > F0 EB 09 93 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000189930A5CF0, 16 bytes long.
 Data: <&#200;&#235;	&#147;&#137;           > C8 EB 09 93 89 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001899309D6C0, 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 0x00000189930A5890, 16 bytes long.
 Data: <&#160;&#235;	&#147;&#137;           > A0 EB 09 93 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001899309EBA0, 320 bytes long.
 Data: < X &#147;&#137;   &#192;&#214;	&#147;&#137;   > 90 58 0A 93 89 01 00 00 C0 D6 09 93 89 01 00 00 
{271} normal block at 0x00000189930A55C0, 16 bytes long.
 Data: <&#208;a &#147;&#137;           > D0 61 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000189930A5B60, 16 bytes long.
 Data: <&#168;a &#147;&#137;           > A8 61 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001899309E080, 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 0x00000189930A5570, 16 bytes long.
 Data: < a &#147;&#137;           > 80 61 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001899309E020, 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 0x00000189930A5520, 16 bytes long.
 Data: <&#200;` &#147;&#137;           > C8 60 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000189930A5CA0, 16 bytes long.
 Data: <&#160;` &#147;&#137;           > A0 60 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000189930A5020, 16 bytes long.
 Data: <x` &#147;&#137;           > 78 60 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000189930A57A0, 16 bytes long.
 Data: <P` &#147;&#137;           > 50 60 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000189930A5E80, 16 bytes long.
 Data: <(` &#147;&#137;           > 28 60 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000189930A5390, 16 bytes long.
 Data: < ` &#147;&#137;           > 00 60 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000189930A5DE0, 16 bytes long.
 Data: < &#215; &#147;&#137;           > 20 D7 08 93 89 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001899308D720, 40 bytes long.
 Data: <&#224;] &#147;&#137;    g &#147;&#137;   > E0 5D 0A 93 89 01 00 00 10 67 0A 93 89 01 00 00 
{257} normal block at 0x00000189930A54D0, 16 bytes long.
 Data: <&#224;_ &#147;&#137;           > E0 5F 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000189930A5C50, 16 bytes long.
 Data: <&#184;_ &#147;&#137;           > B8 5F 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001899309D600, 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 0x00000189930A5480, 16 bytes long.
 Data: < _ &#147;&#137;           > 90 5F 0A 93 89 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000189930A5F90, 992 bytes long.
 Data: < T &#147;&#137;    &#214;	&#147;&#137;   > 80 54 0A 93 89 01 00 00 00 D6 09 93 89 01 00 00 
{89} normal block at 0x000001899309D780, 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 0x000001899309F6D0, 16 bytes long.
 Data: <P 	&#147;&#137;           > 50 02 09 93 89 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000018993090250, 40 bytes long.
 Data: <&#208;&#246;	&#147;&#137;    &#215;	&#147;&#137;   > D0 F6 09 93 89 01 00 00 80 D7 09 93 89 01 00 00 
{66} normal block at 0x000001899309F630, 16 bytes long.
 Data: < &#234;&#135;&#239;&#246;           > 80 EA 87 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001899309FAE0, 16 bytes long.
 Data: <@&#233;&#135;&#239;&#246;           > 40 E9 87 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001899309FC70, 16 bytes long.
 Data: <&#248;W&#132;&#239;&#246;           > F8 57 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001899309EEB0, 16 bytes long.
 Data: <&#216;W&#132;&#239;&#246;           > D8 57 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001899309EFA0, 16 bytes long.
 Data: <P &#132;&#239;&#246;           > 50 04 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001899309F4A0, 16 bytes long.
 Data: <0 &#132;&#239;&#246;           > 30 04 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001899309FB80, 16 bytes long.
 Data: <&#224; &#132;&#239;&#246;           > E0 02 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001899309FDB0, 16 bytes long.
 Data: <  &#132;&#239;&#246;           > 10 04 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001899309FD10, 16 bytes long.
 Data: <p &#132;&#239;&#246;           > 70 04 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001899309F680, 16 bytes long.
 Data: < &#192;&#130;&#239;&#246;           > 18 C0 82 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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