Task 38663230

Name test_1894-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5470_0
Workunit 31606453
Created 24 Oct 2026, 21:35:16 UTC
Sent 24 Oct 2026, 21:35:21 UTC
Report deadline 29 Oct 2026, 21:35:21 UTC
Received 2 Nov 2026, 22:04:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582906
Run time 36 min 10 sec
CPU time 32 min 5 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 6,742.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 684.89 MB
Peak swap size 2.21 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
00:37:04 (12892): wrapper (7.9.26016): starting
00:37:04 (12892): 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
00:37:05 (12892): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:37:05 (12892): 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\1\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\1\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
00:01:56 (15640): wrapper (7.9.26016): starting
00:01:56 (15640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
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
00:03:49 (15640): C:/Windows/system32/cmd.exe exited; CPU time 55.593750
00:03:49 (15640): 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: 1181430 bytes.
Dumping objects ->
{3849946} normal block at 0x000001F4AE851030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849935} normal block at 0x000001F4AE850FC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849924} normal block at 0x000001F4AE851880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849913} normal block at 0x000001F4AE850F50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849902} normal block at 0x000001F4AE850CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849871} normal block at 0x000001F4AE8FC580, 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) : {3849858} normal block at 0x000001F4ACCE7450, 8 bytes long.
 Data: <  &#204;&#172;&#244;   > 00 00 CC AC F4 01 00 00 
{3848630} normal block at 0x000001F4ACCE71D0, 8 bytes long.
 Data: <0&#173;&#205;&#172;&#244;   > 30 AD CD AC F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001F4ACCF0930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F4ACCD5E40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001F4ACCF1B00, 16 bytes long.
 Data: <8>&#207;&#172;&#244;           > 38 3E CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F4ACCF1A10, 16 bytes long.
 Data: < >&#207;&#172;&#244;           > 10 3E CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F4ACCEC280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001F4ACCF1F60, 16 bytes long.
 Data: <&#232;=&#207;&#172;&#244;           > E8 3D CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F4ACCF1830, 16 bytes long.
 Data: <&#192;=&#207;&#172;&#244;           > C0 3D CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F4ACCF1C40, 16 bytes long.
 Data: < =&#207;&#172;&#244;           > 98 3D CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F4ACCF1E20, 16 bytes long.
 Data: <p=&#207;&#172;&#244;           > 70 3D CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F4ACCED770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001F4ACCF2280, 16 bytes long.
 Data: <&#216;]&#205;&#172;&#244;           > D8 5D CD AC F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F4ACCEB980, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001F4ACCF17E0, 16 bytes long.
 Data: <&#176;]&#205;&#172;&#244;           > B0 5D CD AC F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F4ACCF2640, 16 bytes long.
 Data: < ]&#205;&#172;&#244;           > 88 5D CD AC F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F4ACCF1AB0, 16 bytes long.
 Data: <`]&#205;&#172;&#244;           > 60 5D CD AC F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F4ACCF1DD0, 16 bytes long.
 Data: <8]&#205;&#172;&#244;           > 38 5D CD AC F4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F4ACCF1F10, 16 bytes long.
 Data: < ]&#205;&#172;&#244;           > 10 5D CD AC F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F4ACCF2140, 16 bytes long.
 Data: <&#232;\&#205;&#172;&#244;           > E8 5C CD AC F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F4ACCEBC80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001F4ACCF1E70, 16 bytes long.
 Data: <&#192;\&#205;&#172;&#244;           > C0 5C CD AC F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F4ACCD5CC0, 320 bytes long.
 Data: <p &#207;&#172;&#244;    &#188;&#206;&#172;&#244;   > 70 1E CF AC F4 01 00 00 80 BC CE AC F4 01 00 00 
{269} normal block at 0x000001F4ACCF2410, 16 bytes long.
 Data: <P=&#207;&#172;&#244;           > 50 3D CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F4ACCF1A60, 16 bytes long.
 Data: <(=&#207;&#172;&#244;           > 28 3D CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F4ACCEBE60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001F4ACCF2690, 16 bytes long.
 Data: < =&#207;&#172;&#244;           > 00 3D CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F4ACCEB920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001F4ACCF2230, 16 bytes long.
 Data: <H<&#207;&#172;&#244;           > 48 3C CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F4ACCF1EC0, 16 bytes long.
 Data: < <&#207;&#172;&#244;           > 20 3C CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F4ACCF1D30, 16 bytes long.
 Data: <&#248;;&#207;&#172;&#244;           > F8 3B CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F4ACCF24B0, 16 bytes long.
 Data: <&#208;;&#207;&#172;&#244;           > D0 3B CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F4ACCF1C90, 16 bytes long.
 Data: <&#168;;&#207;&#172;&#244;           > A8 3B CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F4ACCF1FB0, 16 bytes long.
 Data: < ;&#207;&#172;&#244;           > 80 3B CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F4ACCF21E0, 16 bytes long.
 Data: <0&#217;&#206;&#172;&#244;           > 30 D9 CE AC F4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F4ACCED930, 40 bytes long.
 Data: <&#224;!&#207;&#172;&#244;    &#197; &#174;&#244;   > E0 21 CF AC F4 01 00 00 80 C5 8F AE F4 01 00 00 
{255} normal block at 0x000001F4ACCF25F0, 16 bytes long.
 Data: <`;&#207;&#172;&#244;           > 60 3B CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F4ACCF2370, 16 bytes long.
 Data: <8;&#207;&#172;&#244;           > 38 3B CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F4ACCEBE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001F4ACCF1790, 16 bytes long.
 Data: < ;&#207;&#172;&#244;           > 10 3B CF AC F4 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F4ACCF3B10, 992 bytes long.
 Data: <  &#207;&#172;&#244;    &#190;&#206;&#172;&#244;   > 90 17 CF AC F4 01 00 00 00 BE CE AC F4 01 00 00 
{87} normal block at 0x000001F4ACCEB8C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001F4ACCE6BE0, 16 bytes long.
 Data: < &#218;&#206;&#172;&#244;           > 10 DA CE AC F4 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001F4ACCEDA10, 40 bytes long.
 Data: <&#224;k&#206;&#172;&#244;   &#192;&#184;&#206;&#172;&#244;   > E0 6B CE AC F4 01 00 00 C0 B8 CE AC F4 01 00 00 
{64} normal block at 0x000001F4ACCE6CD0, 16 bytes long.
 Data: < &#234;Y<&#247;           > 80 EA 59 3C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F4ACCE7130, 16 bytes long.
 Data: <@&#233;Y<&#247;           > 40 E9 59 3C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F4ACCE7400, 16 bytes long.
 Data: <&#248;WV<&#247;           > F8 57 56 3C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F4ACCE7180, 16 bytes long.
 Data: <&#216;WV<&#247;           > D8 57 56 3C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F4ACCE6B90, 16 bytes long.
 Data: <P V<&#247;           > 50 04 56 3C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F4ACCE6820, 16 bytes long.
 Data: <0 V<&#247;           > 30 04 56 3C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F4ACCE67D0, 16 bytes long.
 Data: <&#224; V<&#247;           > E0 02 56 3C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F4ACCE72C0, 16 bytes long.
 Data: <  V<&#247;           > 10 04 56 3C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F4ACCE6FF0, 16 bytes long.
 Data: <p V<&#247;           > 70 04 56 3C F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F4ACCE76D0, 16 bytes long.
 Data: < &#192;T<&#247;           > 18 C0 54 3C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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