Task 38685010

Name test_275-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND3284_0
Workunit 31626502
Created 27 Oct 2026, 19:00:16 UTC
Sent 27 Oct 2026, 19:00:22 UTC
Report deadline 1 Nov 2026, 19:00:22 UTC
Received 27 Oct 2026, 22:34:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 47 min 30 sec
CPU time 1 hours 33 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.47 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:48:21 (31368): wrapper (7.9.26016): starting
16:48:21 (31368): 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
16:48:28 (31368): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:48:28 (31368): 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\BOINC2\slots\5\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\BOINC2\slots\5\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
18:34:15 (31368): C:/Windows/system32/cmd.exe exited; CPU time 5608.031250
18:34:15 (31368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 129677677 bytes.
Dumping objects ->
{3835347} normal block at 0x000001DEB3911170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000001DEB3911020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001DEB3910ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x000001DEB1C7C380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001DEB1C7C850, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000001DEB381E4E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001DEB387F670, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835258} normal block at 0x000001DEB1C76300, 8 bytes long.
 Data: <  P&#179;&#222;   > 00 00 50 B3 DE 01 00 00 
{3834590} normal block at 0x000001DEB387F5C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001DEB1C76580, 8 bytes long.
 Data: <&#224;&#247; &#179;&#222;   > E0 F7 90 B3 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001DEB1C800E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DEB1C65DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001DEB1C810D0, 16 bytes long.
 Data: <&#232;5&#200;&#177;&#222;           > E8 35 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DEB1C81D50, 16 bytes long.
 Data: <&#192;5&#200;&#177;&#222;           > C0 35 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DEB1C77B50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001DEB1C815D0, 16 bytes long.
 Data: < 5&#200;&#177;&#222;           > 98 35 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DEB1C81D00, 16 bytes long.
 Data: <p5&#200;&#177;&#222;           > 70 35 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DEB1C81CB0, 16 bytes long.
 Data: <H5&#200;&#177;&#222;           > 48 35 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DEB1C81C60, 16 bytes long.
 Data: < 5&#200;&#177;&#222;           > 20 35 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DEB1C7C7E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001DEB1C81BC0, 16 bytes long.
 Data: <8]&#198;&#177;&#222;           > 38 5D C6 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DEB1C77370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001DEB1C81580, 16 bytes long.
 Data: < ]&#198;&#177;&#222;           > 10 5D C6 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DEB1C81710, 16 bytes long.
 Data: <&#232;\&#198;&#177;&#222;           > E8 5C C6 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DEB1C81AD0, 16 bytes long.
 Data: <&#192;\&#198;&#177;&#222;           > C0 5C C6 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DEB1C81530, 16 bytes long.
 Data: < \&#198;&#177;&#222;           > 98 5C C6 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DEB1C818A0, 16 bytes long.
 Data: <p\&#198;&#177;&#222;           > 70 5C C6 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DEB1C81940, 16 bytes long.
 Data: <H\&#198;&#177;&#222;           > 48 5C C6 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DEB1C77A90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001DEB1C81490, 16 bytes long.
 Data: < \&#198;&#177;&#222;           > 20 5C C6 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DEB1C65C20, 320 bytes long.
 Data: <  &#200;&#177;&#222;    z&#199;&#177;&#222;   > 90 14 C8 B1 DE 01 00 00 90 7A C7 B1 DE 01 00 00 
{270} normal block at 0x000001DEB1C81260, 16 bytes long.
 Data: < 5&#200;&#177;&#222;           > 00 35 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DEB1C81A80, 16 bytes long.
 Data: <&#216;4&#200;&#177;&#222;           > D8 34 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DEB1C77EB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001DEB1C814E0, 16 bytes long.
 Data: <&#176;4&#200;&#177;&#222;           > B0 34 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DEB1C77790, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001DEB1C81080, 16 bytes long.
 Data: <&#248;3&#200;&#177;&#222;           > F8 33 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DEB1C811C0, 16 bytes long.
 Data: <&#208;3&#200;&#177;&#222;           > D0 33 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DEB1C817B0, 16 bytes long.
 Data: <&#168;3&#200;&#177;&#222;           > A8 33 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DEB1C81B70, 16 bytes long.
 Data: < 3&#200;&#177;&#222;           > 80 33 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DEB1C813F0, 16 bytes long.
 Data: <X3&#200;&#177;&#222;           > 58 33 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DEB1C81760, 16 bytes long.
 Data: <03&#200;&#177;&#222;           > 30 33 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DEB1C819E0, 16 bytes long.
 Data: <`&#196;&#199;&#177;&#222;           > 60 C4 C7 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DEB1C7C460, 40 bytes long.
 Data: <&#224; &#200;&#177;&#222;   &#224;&#228; &#179;&#222;   > E0 19 C8 B1 DE 01 00 00 E0 E4 81 B3 DE 01 00 00 
{256} normal block at 0x000001DEB1C81030, 16 bytes long.
 Data: < 3&#200;&#177;&#222;           > 10 33 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DEB1C816C0, 16 bytes long.
 Data: <&#232;2&#200;&#177;&#222;           > E8 32 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DEB1C77610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001DEB1C813A0, 16 bytes long.
 Data: <&#192;2&#200;&#177;&#222;           > C0 32 C8 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DEB1C832C0, 992 bytes long.
 Data: <&#160; &#200;&#177;&#222;    v&#199;&#177;&#222;   > A0 13 C8 B1 DE 01 00 00 10 76 C7 B1 DE 01 00 00 
{88} normal block at 0x000001DEB1C781B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001DEB1C76940, 16 bytes long.
 Data: < &#198;&#199;&#177;&#222;           > 90 C6 C7 B1 DE 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001DEB1C7C690, 40 bytes long.
 Data: <@i&#199;&#177;&#222;   &#176; &#199;&#177;&#222;   > 40 69 C7 B1 DE 01 00 00 B0 81 C7 B1 DE 01 00 00 
{65} normal block at 0x000001DEB1C76990, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DEB1C76490, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DEB1C76D50, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DEB1C77160, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DEB1C76710, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DEB1C77110, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DEB1C76EE0, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DEB1C76D00, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DEB1C76530, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DEB1C76B70, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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