Task 38667348

Name test_545-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND2240_1
Workunit 31609967
Created 25 Oct 2026, 7:33:01 UTC
Sent 25 Oct 2026, 7:33:18 UTC
Report deadline 30 Oct 2026, 7:33:18 UTC
Received 25 Oct 2026, 10:37:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632067
Run time 2 hours 1 min 7 sec
CPU time 1 hours 56 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,333.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.84 MB
Peak swap size 8.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:38:24 (32548): wrapper (7.9.26016): starting
03:38:24 (32548): 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
03:38:25 (32548): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:38:25 (32548): 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
05:36:38 (32548): C:/Windows/system32/cmd.exe exited; CPU time 7011.656250
05:36:38 (32548): 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: 128626653 bytes.
Dumping objects ->
{3835438} normal block at 0x000001B158328C80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x000001B1565A5300, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x000001B1565A5290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835405} normal block at 0x000001B1565A4F80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x000001B1565A5530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835363} normal block at 0x000001B158337530, 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) : {3835350} normal block at 0x000001B1565A10A0, 8 bytes long.
 Data: <  VV&#177;   > 00 00 56 56 B1 01 00 00 
{3833965} normal block at 0x000001B1565A13C0, 8 bytes long.
 Data: <&#160;&#234;$X&#177;   > A0 EA 24 58 B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B156597DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B156590C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001B1565A5EC0, 16 bytes long.
 Data: < mZV&#177;           > 98 6D 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B1565A68C0, 16 bytes long.
 Data: <pmZV&#177;           > 70 6D 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B15659EC20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001B1565A6050, 16 bytes long.
 Data: <HmZV&#177;           > 48 6D 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B1565A5AB0, 16 bytes long.
 Data: < mZV&#177;           > 20 6D 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B1565A6500, 16 bytes long.
 Data: <&#248;lZV&#177;           > F8 6C 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B1565A6140, 16 bytes long.
 Data: <&#208;lZV&#177;           > D0 6C 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B1565A53E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001B1565A5B00, 16 bytes long.
 Data: <&#184;&#236;XV&#177;           > B8 EC 58 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B15659EA40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001B1565A63C0, 16 bytes long.
 Data: < &#236;XV&#177;           > 90 EC 58 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B1565A6190, 16 bytes long.
 Data: <h&#236;XV&#177;           > 68 EC 58 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B1565A5E20, 16 bytes long.
 Data: <@&#236;XV&#177;           > 40 EC 58 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B1565A6280, 16 bytes long.
 Data: < &#236;XV&#177;           > 18 EC 58 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B1565A6550, 16 bytes long.
 Data: <&#240;&#235;XV&#177;           > F0 EB 58 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B1565A6690, 16 bytes long.
 Data: <&#200;&#235;XV&#177;           > C8 EB 58 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B15659EE60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001B1565A5E70, 16 bytes long.
 Data: <&#160;&#235;XV&#177;           > A0 EB 58 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B15658EBA0, 320 bytes long.
 Data: <p^ZV&#177;   `&#238;YV&#177;   > 70 5E 5A 56 B1 01 00 00 60 EE 59 56 B1 01 00 00 
{278} normal block at 0x000001B1565A5DD0, 16 bytes long.
 Data: <&#176;lZV&#177;           > B0 6C 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B1565A6000, 16 bytes long.
 Data: < lZV&#177;           > 88 6C 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B15659EE00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001B1565A6870, 16 bytes long.
 Data: <`lZV&#177;           > 60 6C 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B15659EBC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001B1565A5FB0, 16 bytes long.
 Data: <&#168;kZV&#177;           > A8 6B 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B1565A6370, 16 bytes long.
 Data: < kZV&#177;           > 80 6B 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B1565A5D30, 16 bytes long.
 Data: <XkZV&#177;           > 58 6B 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B1565A6230, 16 bytes long.
 Data: <0kZV&#177;           > 30 6B 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B1565A6320, 16 bytes long.
 Data: < kZV&#177;           > 08 6B 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B1565A65F0, 16 bytes long.
 Data: <&#224;jZV&#177;           > E0 6A 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B1565A60A0, 16 bytes long.
 Data: < RZV&#177;           > 20 52 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B1565A5220, 40 bytes long.
 Data: <&#160;`ZV&#177;   0u3X&#177;   > A0 60 5A 56 B1 01 00 00 30 75 33 58 B1 01 00 00 
{264} normal block at 0x000001B1565A5CE0, 16 bytes long.
 Data: <&#192;jZV&#177;           > C0 6A 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B1565A5C90, 16 bytes long.
 Data: < jZV&#177;           > 98 6A 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B15659EB60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001B1565A5BF0, 16 bytes long.
 Data: <pjZV&#177;           > 70 6A 5A 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B1565A6A70, 992 bytes long.
 Data: <&#240;[ZV&#177;   `&#235;YV&#177;   > F0 5B 5A 56 B1 01 00 00 60 EB 59 56 B1 01 00 00 
{96} normal block at 0x000001B15659F1C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001B1565A0510, 16 bytes long.
 Data: <&#224; YV&#177;           > E0 01 59 56 B1 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001B1565901E0, 40 bytes long.
 Data: <  ZV&#177;   &#192;&#241;YV&#177;   > 10 05 5A 56 B1 01 00 00 C0 F1 59 56 B1 01 00 00 
{73} normal block at 0x000001B1565A07E0, 16 bytes long.
 Data: < &#234;# &#246;           > 80 EA 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B1565A1320, 16 bytes long.
 Data: <@&#233;# &#246;           > 40 E9 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B1565A0790, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B1565A09C0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B1565A0DD0, 16 bytes long.
 Data: <P   &#246;           > 50 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B1565A06A0, 16 bytes long.
 Data: <0   &#246;           > 30 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B1565A0560, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B1565A0C40, 16 bytes long.
 Data: <    &#246;           > 10 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B1565A0BF0, 16 bytes long.
 Data: <p   &#246;           > 70 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B1565A1050, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 1E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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