Task 38699966

Name test_854-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND0561_0
Workunit 31640307
Created 6 Nov 2026, 10:29:23 UTC
Sent 6 Nov 2026, 10:29:28 UTC
Report deadline 11 Nov 2026, 10:29:28 UTC
Received 6 Nov 2026, 11:27:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596137
Run time 57 min 23 sec
CPU time 53 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,670.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.18 MB
Peak swap size 3.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:31:50 (8360): wrapper (7.9.26016): starting
11:31:50 (8360): 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
11:31:54 (8360): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:31:54 (8360): 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\3\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\3\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
12:27:09 (8360): C:/Windows/system32/cmd.exe exited; CPU time 3216.875000
12:27:09 (8360): 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: 39825111 bytes.
Dumping objects ->
{3835420} normal block at 0x000001B5B5FF5A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x000001B5B5FF6630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835398} normal block at 0x000001B5B5FF61D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835387} normal block at 0x000001B5B5FF6780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x000001B5B443B330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835345} normal block at 0x000001B5B5F0B850, 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) : {3835332} normal block at 0x000001B5B4436B20, 8 bytes long.
 Data: <  >&#180;&#181;   > 00 00 3E B4 B5 01 00 00 
{3833953} normal block at 0x000001B5B4437160, 8 bytes long.
 Data: <&#160;L &#181;&#181;   > A0 4C FF B5 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B5B4441020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B5B442AD90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001B5B44424C0, 16 bytes long.
 Data: <X6D&#180;&#181;           > 58 36 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B5B4442920, 16 bytes long.
 Data: <06D&#180;&#181;           > 30 36 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B5B443D070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001B5B4442420, 16 bytes long.
 Data: < 6D&#180;&#181;           > 08 36 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B5B44423D0, 16 bytes long.
 Data: <&#224;5D&#180;&#181;           > E0 35 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B5B4442290, 16 bytes long.
 Data: <&#184;5D&#180;&#181;           > B8 35 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B5B4442150, 16 bytes long.
 Data: < 5D&#180;&#181;           > 90 35 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B5B443B640, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001B5B4442B50, 16 bytes long.
 Data: <X&#196;C&#180;&#181;           > 58 C4 43 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B5B443C9B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001B5B44428D0, 16 bytes long.
 Data: <0&#196;C&#180;&#181;           > 30 C4 43 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B5B44425B0, 16 bytes long.
 Data: < &#196;C&#180;&#181;           > 08 C4 43 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B5B4442830, 16 bytes long.
 Data: <&#224;&#195;C&#180;&#181;           > E0 C3 43 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B5B4442100, 16 bytes long.
 Data: <&#184;&#195;C&#180;&#181;           > B8 C3 43 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B5B44420B0, 16 bytes long.
 Data: < &#195;C&#180;&#181;           > 90 C3 43 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B5B4442060, 16 bytes long.
 Data: <h&#195;C&#180;&#181;           > 68 C3 43 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B5B443D190, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001B5B4442AB0, 16 bytes long.
 Data: <@&#195;C&#180;&#181;           > 40 C3 43 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B5B443C340, 320 bytes long.
 Data: <&#176;*D&#180;&#181;    &#209;C&#180;&#181;   > B0 2A 44 B4 B5 01 00 00 90 D1 43 B4 B5 01 00 00 
{272} normal block at 0x000001B5B4442010, 16 bytes long.
 Data: <p5D&#180;&#181;           > 70 35 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B5B4442510, 16 bytes long.
 Data: <H5D&#180;&#181;           > 48 35 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B5B443CDD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001B5B4442650, 16 bytes long.
 Data: < 5D&#180;&#181;           > 20 35 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B5B443C7D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001B5B4441F70, 16 bytes long.
 Data: <h4D&#180;&#181;           > 68 34 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B5B4442330, 16 bytes long.
 Data: <@4D&#180;&#181;           > 40 34 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B5B4442240, 16 bytes long.
 Data: < 4D&#180;&#181;           > 18 34 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B5B4441FC0, 16 bytes long.
 Data: <&#240;3D&#180;&#181;           > F0 33 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B5B4442EC0, 16 bytes long.
 Data: <&#200;3D&#180;&#181;           > C8 33 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B5B4442DD0, 16 bytes long.
 Data: <&#160;3D&#180;&#181;           > A0 33 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B5B4442380, 16 bytes long.
 Data: <P C&#180;&#181;           > 50 B2 43 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B5B443B250, 40 bytes long.
 Data: < #D&#180;&#181;   P&#184;&#240;&#181;&#181;   > 80 23 44 B4 B5 01 00 00 50 B8 F0 B5 B5 01 00 00 
{258} normal block at 0x000001B5B4442CE0, 16 bytes long.
 Data: < 3D&#180;&#181;           > 80 33 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B5B4442E20, 16 bytes long.
 Data: <X3D&#180;&#181;           > 58 33 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B5B443CA70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001B5B44421F0, 16 bytes long.
 Data: <03D&#180;&#181;           > 30 33 44 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B5B4443330, 992 bytes long.
 Data: <&#240;!D&#180;&#181;   p&#202;C&#180;&#181;   > F0 21 44 B4 B5 01 00 00 70 CA 43 B4 B5 01 00 00 
{90} normal block at 0x000001B5B443C8F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001B5B4436B70, 16 bytes long.
 Data: < &#180;C&#180;&#181;           > 10 B4 43 B4 B5 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B5B443B410, 40 bytes long.
 Data: <pkC&#180;&#181;   &#240;&#200;C&#180;&#181;   > 70 6B 43 B4 B5 01 00 00 F0 C8 43 B4 B5 01 00 00 
{67} normal block at 0x000001B5B4436AD0, 16 bytes long.
 Data: < &#234;&#139;&#223;&#246;           > 80 EA 8B DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B5B44367B0, 16 bytes long.
 Data: <@&#233;&#139;&#223;&#246;           > 40 E9 8B DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B5B4436DA0, 16 bytes long.
 Data: <&#248;W &#223;&#246;           > F8 57 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B5B44368F0, 16 bytes long.
 Data: <&#216;W &#223;&#246;           > D8 57 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B5B44366C0, 16 bytes long.
 Data: <P  &#223;&#246;           > 50 04 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B5B4436800, 16 bytes long.
 Data: <0  &#223;&#246;           > 30 04 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B5B44369E0, 16 bytes long.
 Data: <&#224;  &#223;&#246;           > E0 02 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B5B4437020, 16 bytes long.
 Data: <   &#223;&#246;           > 10 04 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B5B4437200, 16 bytes long.
 Data: <p  &#223;&#246;           > 70 04 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B5B4436760, 16 bytes long.
 Data: < &#192;&#134;&#223;&#246;           > 18 C0 86 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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