Task 38670981

Name test_657-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND0005_0
Workunit 31613204
Created 25 Oct 2026, 19:10:10 UTC
Sent 25 Oct 2026, 19:10:23 UTC
Report deadline 30 Oct 2026, 19:10:23 UTC
Received 25 Oct 2026, 20:19:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648022
Run time 32 min 53 sec
CPU time 30 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 18,986.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 803.55 MB
Peak swap size 10.01 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:46:43 (11320): wrapper (7.9.26016): starting
21:46:43 (11320): 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
21:46:45 (11320): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:46:45 (11320): 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
22:18:36 (11320): C:/Windows/system32/cmd.exe exited; CPU time 1855.875000
22:18:36 (11320): 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: 54538127 bytes.
Dumping objects ->
{3835491} normal block at 0x000001E1040F5400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001E1040F50F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000001E1040F5710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x000001E1023C4F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x000001E1023C51D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x000001E104097A70, 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) : {3835403} normal block at 0x000001E1023BDD80, 8 bytes long.
 Data: <  7 &#225;   > 00 00 37 02 E1 01 00 00 
{3833963} normal block at 0x000001E1023BE0F0, 8 bytes long.
 Data: < I  &#225;   > 90 49 12 04 E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E1023C2080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E1023B69A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001E1023C63D0, 16 bytes long.
 Data: <&#168;m< &#225;           > A8 6D 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E1023C6100, 16 bytes long.
 Data: < m< &#225;           > 80 6D 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E1023BFF30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001E1023C5F20, 16 bytes long.
 Data: <Xm< &#225;           > 58 6D 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E1023C6830, 16 bytes long.
 Data: <0m< &#225;           > 30 6D 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E1023C60B0, 16 bytes long.
 Data: < m< &#225;           > 08 6D 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E1023C68D0, 16 bytes long.
 Data: <&#224;l< &#225;           > E0 6C 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E1023C5390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001E1023C61F0, 16 bytes long.
 Data: < &#147;; &#225;           > 18 93 3B 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E1023BFDB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001E1023C66A0, 16 bytes long.
 Data: <&#240;&#146;; &#225;           > F0 92 3B 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E1023C6290, 16 bytes long.
 Data: <&#200;&#146;; &#225;           > C8 92 3B 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E1023C6060, 16 bytes long.
 Data: <&#160;&#146;; &#225;           > A0 92 3B 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E1023C5ED0, 16 bytes long.
 Data: <x&#146;; &#225;           > 78 92 3B 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E1023C5F70, 16 bytes long.
 Data: <P&#146;; &#225;           > 50 92 3B 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E1023C6470, 16 bytes long.
 Data: <(&#146;; &#225;           > 28 92 3B 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E1023BF630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001E1023C5D40, 16 bytes long.
 Data: < &#146;; &#225;           > 00 92 3B 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E1023B9200, 320 bytes long.
 Data: <@]< &#225;   0&#246;; &#225;   > 40 5D 3C 02 E1 01 00 00 30 F6 3B 02 E1 01 00 00 
{277} normal block at 0x000001E1023C61A0, 16 bytes long.
 Data: <&#192;l< &#225;           > C0 6C 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E1023C6330, 16 bytes long.
 Data: < l< &#225;           > 98 6C 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E1023BF510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001E1023C6150, 16 bytes long.
 Data: <pl< &#225;           > 70 6C 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E1023BF750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001E1023C5E80, 16 bytes long.
 Data: <&#184;k< &#225;           > B8 6B 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E1023C6790, 16 bytes long.
 Data: < k< &#225;           > 90 6B 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E1023C6880, 16 bytes long.
 Data: <hk< &#225;           > 68 6B 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E1023C64C0, 16 bytes long.
 Data: <@k< &#225;           > 40 6B 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E1023C5FC0, 16 bytes long.
 Data: < k< &#225;           > 18 6B 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E1023C6420, 16 bytes long.
 Data: <&#240;j< &#225;           > F0 6A 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E1023C6010, 16 bytes long.
 Data: <pM< &#225;           > 70 4D 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E1023C4D70, 40 bytes long.
 Data: < `< &#225;   pz	 &#225;   > 10 60 3C 02 E1 01 00 00 70 7A 09 04 E1 01 00 00 
{263} normal block at 0x000001E1023C6380, 16 bytes long.
 Data: <&#208;j< &#225;           > D0 6A 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E1023C5BB0, 16 bytes long.
 Data: <&#168;j< &#225;           > A8 6A 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E1023BF930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001E1023C67E0, 16 bytes long.
 Data: < j< &#225;           > 80 6A 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E1023C6A80, 992 bytes long.
 Data: <&#224;g< &#225;   0&#249;; &#225;   > E0 67 3C 02 E1 01 00 00 30 F9 3B 02 E1 01 00 00 
{95} normal block at 0x000001E1023C0170, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001E1023BDC90, 16 bytes long.
 Data: <@R< &#225;           > 40 52 3C 02 E1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E1023C5240, 40 bytes long.
 Data: < &#220;; &#225;   p < &#225;   > 90 DC 3B 02 E1 01 00 00 70 01 3C 02 E1 01 00 00 
{72} normal block at 0x000001E1023BE2D0, 16 bytes long.
 Data: < &#234;&#249;P&#246;           > 80 EA F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E1023BDFB0, 16 bytes long.
 Data: <@&#233;&#249;P&#246;           > 40 E9 F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E1023BE320, 16 bytes long.
 Data: <&#248;W&#246;P&#246;           > F8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E1023BD830, 16 bytes long.
 Data: <&#216;W&#246;P&#246;           > D8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E1023BDD30, 16 bytes long.
 Data: <P &#246;P&#246;           > 50 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E1023BD6F0, 16 bytes long.
 Data: <0 &#246;P&#246;           > 30 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E1023BD7E0, 16 bytes long.
 Data: <&#224; &#246;P&#246;           > E0 02 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E1023BD600, 16 bytes long.
 Data: <  &#246;P&#246;           > 10 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E1023BE280, 16 bytes long.
 Data: <p &#246;P&#246;           > 70 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E1023BDE70, 16 bytes long.
 Data: < &#192;&#244;P&#246;           > 18 C0 F4 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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