Task 38686318

Name test_163-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND2144_0
Workunit 31627753
Created 28 Oct 2026, 1:55:41 UTC
Sent 28 Oct 2026, 1:55:45 UTC
Report deadline 2 Nov 2026, 1:55:45 UTC
Received 28 Oct 2026, 2:20:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654804
Run time 22 min 4 sec
CPU time 20 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,599.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.93 MB
Peak swap size 6.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:56:48 (22932): wrapper (7.9.26016): starting
21:56:48 (22932): 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
21:56:49 (22932): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:56:49 (22932): 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\0\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\0\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
22:18:31 (22932): C:/Windows/system32/cmd.exe exited; CPU time 1218.593750
22:18:31 (22932): 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: 25648761 bytes.
Dumping objects ->
{3835243} normal block at 0x000001B392278540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001B392278930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001B3922787E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835210} normal block at 0x000001B392278310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001B3922781C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835168} normal block at 0x000001B393F782A0, 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) : {3835155} normal block at 0x000001B392250300, 8 bytes long.
 Data: <  v&#146;&#179;   > 00 00 76 92 B3 01 00 00 
{3833955} normal block at 0x000001B392250EE0, 8 bytes long.
 Data: <&#176;-%&#146;&#179;   > B0 2D 25 92 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B392247E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B392200CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001B392255820, 16 bytes long.
 Data: < O%&#146;&#179;           > 08 4F 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B3922551E0, 16 bytes long.
 Data: <&#224;N%&#146;&#179;           > E0 4E 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B39221F320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001B392255D20, 16 bytes long.
 Data: <&#184;N%&#146;&#179;           > B8 4E 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B392255370, 16 bytes long.
 Data: < N%&#146;&#179;           > 90 4E 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B3922550F0, 16 bytes long.
 Data: <hN%&#146;&#179;           > 68 4E 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B392255C80, 16 bytes long.
 Data: <@N%&#146;&#179;           > 40 4E 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B39224DF20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001B392255230, 16 bytes long.
 Data: <h&#170;!&#146;&#179;           > 68 AA 21 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B39221F2C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001B392255050, 16 bytes long.
 Data: <@&#170;!&#146;&#179;           > 40 AA 21 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B392255C30, 16 bytes long.
 Data: < &#170;!&#146;&#179;           > 18 AA 21 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B392255BE0, 16 bytes long.
 Data: <&#240;&#169;!&#146;&#179;           > F0 A9 21 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B3922552D0, 16 bytes long.
 Data: <&#200;&#169;!&#146;&#179;           > C8 A9 21 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B392255EB0, 16 bytes long.
 Data: <&#160;&#169;!&#146;&#179;           > A0 A9 21 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B3922555F0, 16 bytes long.
 Data: <x&#169;!&#146;&#179;           > 78 A9 21 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B39221F7A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001B392255DC0, 16 bytes long.
 Data: <P&#169;!&#146;&#179;           > 50 A9 21 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B39221A950, 320 bytes long.
 Data: <&#192;]%&#146;&#179;   &#160;&#247;!&#146;&#179;   > C0 5D 25 92 B3 01 00 00 A0 F7 21 92 B3 01 00 00 
{273} normal block at 0x000001B392255FA0, 16 bytes long.
 Data: < N%&#146;&#179;           > 20 4E 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B392255F50, 16 bytes long.
 Data: <&#248;M%&#146;&#179;           > F8 4D 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B39221FC20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001B392255190, 16 bytes long.
 Data: <&#208;M%&#146;&#179;           > D0 4D 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B39221F9E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001B3922558C0, 16 bytes long.
 Data: < M%&#146;&#179;           > 18 4D 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B392255870, 16 bytes long.
 Data: <&#240;L%&#146;&#179;           > F0 4C 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B392255320, 16 bytes long.
 Data: <&#200;L%&#146;&#179;           > C8 4C 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B392255B90, 16 bytes long.
 Data: <&#160;L%&#146;&#179;           > A0 4C 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B392255690, 16 bytes long.
 Data: <xL%&#146;&#179;           > 78 4C 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B392250A30, 16 bytes long.
 Data: <PL%&#146;&#179;           > 50 4C 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B3922507B0, 16 bytes long.
 Data: <&#240;&#220;$&#146;&#179;           > F0 DC 24 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B39224DCF0, 40 bytes long.
 Data: <&#176; %&#146;&#179;   &#160;&#130;&#247;&#147;&#179;   > B0 07 25 92 B3 01 00 00 A0 82 F7 93 B3 01 00 00 
{259} normal block at 0x000001B3922509E0, 16 bytes long.
 Data: <0L%&#146;&#179;           > 30 4C 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B392250350, 16 bytes long.
 Data: < L%&#146;&#179;           > 08 4C 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B39221FD40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001B3922506C0, 16 bytes long.
 Data: <&#224;K%&#146;&#179;           > E0 4B 25 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B392254BE0, 992 bytes long.
 Data: <&#192; %&#146;&#179;   @&#253;!&#146;&#179;   > C0 06 25 92 B3 01 00 00 40 FD 21 92 B3 01 00 00 
{91} normal block at 0x000001B39221F200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001B392250DF0, 16 bytes long.
 Data: <0&#219;$&#146;&#179;           > 30 DB 24 92 B3 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B39224DB30, 40 bytes long.
 Data: <&#240; %&#146;&#179;    &#242;!&#146;&#179;   > F0 0D 25 92 B3 01 00 00 00 F2 21 92 B3 01 00 00 
{68} normal block at 0x000001B392250DA0, 16 bytes long.
 Data: < &#234;&#241;&#186;&#247;           > 80 EA F1 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B392250CB0, 16 bytes long.
 Data: <@&#233;&#241;&#186;&#247;           > 40 E9 F1 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B3922503A0, 16 bytes long.
 Data: <&#248;W&#238;&#186;&#247;           > F8 57 EE BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B392250F80, 16 bytes long.
 Data: <&#216;W&#238;&#186;&#247;           > D8 57 EE BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B392250030, 16 bytes long.
 Data: <P &#238;&#186;&#247;           > 50 04 EE BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B392250AD0, 16 bytes long.
 Data: <0 &#238;&#186;&#247;           > 30 04 EE BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B392250D50, 16 bytes long.
 Data: <&#224; &#238;&#186;&#247;           > E0 02 EE BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B392250990, 16 bytes long.
 Data: <  &#238;&#186;&#247;           > 10 04 EE BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B3922508F0, 16 bytes long.
 Data: <p &#238;&#186;&#247;           > 70 04 EE BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B392250A80, 16 bytes long.
 Data: < &#192;&#236;&#186;&#247;           > 18 C0 EC BA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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