Task 38699423

Name test_687-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND7624_0
Workunit 31639826
Created 4 Nov 2026, 7:08:59 UTC
Sent 4 Nov 2026, 7:09:03 UTC
Report deadline 9 Nov 2026, 7:09:03 UTC
Received 4 Nov 2026, 8:26:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596137
Run time 1 hours 15 min 37 sec
CPU time 1 hours 10 min 31 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 703.62 MB
Peak swap size 3.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:11:20 (10308): wrapper (7.9.26016): starting
08:11:20 (10308): 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
08:11:24 (10308): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:11:24 (10308): 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\2\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\2\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
09:24:57 (10308): C:/Windows/system32/cmd.exe exited; CPU time 4231.375000
09:24:57 (10308): 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: 51322983 bytes.
Dumping objects ->
{3835420} normal block at 0x000001E0E6F6BEE0, 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 0x000001E0E6F6B7E0, 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 0x000001E0E6F6C0A0, 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 0x000001E0E6F6BE70, 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 0x000001E0E53CD6F0, 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 0x000001E0E6FB6EE0, 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 0x000001E0E53C93E0, 8 bytes long.
 Data: <  &#208;&#230;&#224;   > 00 00 D0 E6 E0 01 00 00 
{3833953} normal block at 0x000001E0E53C9160, 8 bytes long.
 Data: <&#160;i &#231;&#224;   > A0 69 04 E7 E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E0E53D3740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E0E53BCFA0, 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 0x000001E0E53D5590, 16 bytes long.
 Data: <&#216;&#233;<&#229;&#224;           > D8 E9 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E0E53D4730, 16 bytes long.
 Data: <&#176;&#233;<&#229;&#224;           > B0 E9 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E0E53CF180, 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 0x000001E0E53D4BE0, 16 bytes long.
 Data: < &#233;<&#229;&#224;           > 88 E9 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E0E53D5540, 16 bytes long.
 Data: <`&#233;<&#229;&#224;           > 60 E9 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E0E53D4DC0, 16 bytes long.
 Data: <8&#233;<&#229;&#224;           > 38 E9 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E0E53D4B90, 16 bytes long.
 Data: < &#233;<&#229;&#224;           > 10 E9 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E0E53CDA70, 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 0x000001E0E53D5090, 16 bytes long.
 Data: <H&#218;;&#229;&#224;           > 48 DA 3B E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E0E53CEBE0, 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 0x000001E0E53D5040, 16 bytes long.
 Data: < &#218;;&#229;&#224;           > 20 DA 3B E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E0E53D4AA0, 16 bytes long.
 Data: <&#248;&#217;;&#229;&#224;           > F8 D9 3B E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E0E53D5360, 16 bytes long.
 Data: <&#208;&#217;;&#229;&#224;           > D0 D9 3B E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E0E53D52C0, 16 bytes long.
 Data: <&#168;&#217;;&#229;&#224;           > A8 D9 3B E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E0E53D4FA0, 16 bytes long.
 Data: < &#217;;&#229;&#224;           > 80 D9 3B E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E0E53D46E0, 16 bytes long.
 Data: <X&#217;;&#229;&#224;           > 58 D9 3B E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E0E53CF2A0, 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 0x000001E0E53D4A50, 16 bytes long.
 Data: <0&#217;;&#229;&#224;           > 30 D9 3B E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E0E53BD930, 320 bytes long.
 Data: <PJ=&#229;&#224;   &#160;&#242;<&#229;&#224;   > 50 4A 3D E5 E0 01 00 00 A0 F2 3C E5 E0 01 00 00 
{272} normal block at 0x000001E0E53D4A00, 16 bytes long.
 Data: <&#240;&#232;<&#229;&#224;           > F0 E8 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E0E53D49B0, 16 bytes long.
 Data: <&#200;&#232;<&#229;&#224;           > C8 E8 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E0E53CF900, 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 0x000001E0E53D4C80, 16 bytes long.
 Data: <&#160;&#232;<&#229;&#224;           > A0 E8 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E0E53CF600, 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 0x000001E0E53D4F50, 16 bytes long.
 Data: <&#232;&#231;<&#229;&#224;           > E8 E7 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E0E53D54A0, 16 bytes long.
 Data: <&#192;&#231;<&#229;&#224;           > C0 E7 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E0E53D5450, 16 bytes long.
 Data: < &#231;<&#229;&#224;           > 98 E7 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E0E53D4910, 16 bytes long.
 Data: <p&#231;<&#229;&#224;           > 70 E7 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E0E53D47D0, 16 bytes long.
 Data: <H&#231;<&#229;&#224;           > 48 E7 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E0E53D4EB0, 16 bytes long.
 Data: < &#231;<&#229;&#224;           > 20 E7 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E0E53D4E10, 16 bytes long.
 Data: < &#217;<&#229;&#224;           > 20 D9 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E0E53CD920, 40 bytes long.
 Data: < N=&#229;&#224;   &#224;n&#251;&#230;&#224;   > 10 4E 3D E5 E0 01 00 00 E0 6E FB E6 E0 01 00 00 
{258} normal block at 0x000001E0E53D4870, 16 bytes long.
 Data: < &#231;<&#229;&#224;           > 00 E7 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E0E53D5220, 16 bytes long.
 Data: <&#216;&#230;<&#229;&#224;           > D8 E6 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E0E53CF8A0, 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 0x000001E0E53D4690, 16 bytes long.
 Data: <&#176;&#230;<&#229;&#224;           > B0 E6 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E0E53CE6B0, 992 bytes long.
 Data: < F=&#229;&#224;   &#160;&#248;<&#229;&#224;   > 90 46 3D E5 E0 01 00 00 A0 F8 3C E5 E0 01 00 00 
{90} normal block at 0x000001E0E53CECA0, 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 0x000001E0E53C9570, 16 bytes long.
 Data: < &#218;<&#229;&#224;           > 00 DA 3C E5 E0 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001E0E53CDA00, 40 bytes long.
 Data: <p&#149;<&#229;&#224;   &#160;&#236;<&#229;&#224;   > 70 95 3C E5 E0 01 00 00 A0 EC 3C E5 E0 01 00 00 
{67} normal block at 0x000001E0E53C9200, 16 bytes long.
 Data: < &#234;&#154;B&#246;           > 80 EA 9A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E0E53C88F0, 16 bytes long.
 Data: <@&#233;&#154;B&#246;           > 40 E9 9A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E0E53C8E90, 16 bytes long.
 Data: <&#248;W&#151;B&#246;           > F8 57 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E0E53C90C0, 16 bytes long.
 Data: <&#216;W&#151;B&#246;           > D8 57 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E0E53C9070, 16 bytes long.
 Data: <P &#151;B&#246;           > 50 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E0E53C8FD0, 16 bytes long.
 Data: <0 &#151;B&#246;           > 30 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E0E53C88A0, 16 bytes long.
 Data: <&#224; &#151;B&#246;           > E0 02 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E0E53C8E40, 16 bytes long.
 Data: <  &#151;B&#246;           > 10 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E0E53C8DF0, 16 bytes long.
 Data: <p &#151;B&#246;           > 70 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E0E53C91B0, 16 bytes long.
 Data: < &#192;&#149;B&#246;           > 18 C0 95 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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