Task 38690135

Name test_14-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND8385_0
Workunit 31631326
Created 29 Oct 2026, 2:38:04 UTC
Sent 29 Oct 2026, 2:38:13 UTC
Report deadline 3 Nov 2026, 2:38:13 UTC
Received 29 Oct 2026, 3:18:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 332854
Run time 37 min 2 sec
CPU time 33 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 17,076.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.91 MB
Peak swap size 2.35 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:42:02 (3696): wrapper (7.9.26016): starting
23:42:02 (3696): 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
23:42:04 (3696): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:42:04 (3696): 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
00:18:08 (3696): C:/Windows/system32/cmd.exe exited; CPU time 2024.406250
00:18:08 (3696): 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: 37726511 bytes.
Dumping objects ->
{3835203} normal block at 0x000001AE10D06CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001AE10D061C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001AE10D06850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000001AE10D06A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000001AE10D069A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000001AE1283B8C0, 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) : {3835115} normal block at 0x000001AE10CD7B60, 8 bytes long.
 Data: <  \ &#174;   > 00 00 5C 12 AE 01 00 00 
{3833949} normal block at 0x000001AE10CD7750, 8 bytes long.
 Data: < s&#137; &#174;   > 00 73 89 12 AE 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001AE10CE13A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AE10CD8C10, 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 0x000001AE10CE2610, 16 bytes long.
 Data: < <&#206; &#174;           > 08 3C CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AE10CE2E30, 16 bytes long.
 Data: <&#224;;&#206; &#174;           > E0 3B CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AE10CDE4B0, 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 0x000001AE10CE2A70, 16 bytes long.
 Data: <&#184;;&#206; &#174;           > B8 3B CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AE10CE25C0, 16 bytes long.
 Data: < ;&#206; &#174;           > 90 3B CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AE10CE2A20, 16 bytes long.
 Data: <h;&#206; &#174;           > 68 3B CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AE10CE2CA0, 16 bytes long.
 Data: <@;&#206; &#174;           > 40 3B CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AE10CDCAD0, 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 0x000001AE10CE29D0, 16 bytes long.
 Data: <&#248;&#218;&#205; &#174;           > F8 DA CD 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AE10CDEB10, 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 0x000001AE10CE2520, 16 bytes long.
 Data: <&#208;&#218;&#205; &#174;           > D0 DA CD 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AE10CE3330, 16 bytes long.
 Data: <&#168;&#218;&#205; &#174;           > A8 DA CD 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AE10CE2980, 16 bytes long.
 Data: < &#218;&#205; &#174;           > 80 DA CD 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AE10CE3470, 16 bytes long.
 Data: <X&#218;&#205; &#174;           > 58 DA CD 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AE10CE3420, 16 bytes long.
 Data: <0&#218;&#205; &#174;           > 30 DA CD 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AE10CE32E0, 16 bytes long.
 Data: < &#218;&#205; &#174;           > 08 DA CD 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AE10CDDEB0, 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 0x000001AE10CE2B60, 16 bytes long.
 Data: <&#224;&#217;&#205; &#174;           > E0 D9 CD 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AE10CDD9E0, 320 bytes long.
 Data: <`+&#206; &#174;   &#176;&#222;&#205; &#174;   > 60 2B CE 10 AE 01 00 00 B0 DE CD 10 AE 01 00 00 
{270} normal block at 0x000001AE10CE28E0, 16 bytes long.
 Data: < ;&#206; &#174;           > 20 3B CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AE10CE3290, 16 bytes long.
 Data: <&#248;:&#206; &#174;           > F8 3A CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AE10CDDDF0, 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 0x000001AE10CE2890, 16 bytes long.
 Data: <&#208;:&#206; &#174;           > D0 3A CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AE10CDE990, 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 0x000001AE10CE3240, 16 bytes long.
 Data: < :&#206; &#174;           > 18 3A CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AE10CE33D0, 16 bytes long.
 Data: <&#240;9&#206; &#174;           > F0 39 CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AE10CE2FC0, 16 bytes long.
 Data: <&#200;9&#206; &#174;           > C8 39 CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AE10CE2840, 16 bytes long.
 Data: <&#160;9&#206; &#174;           > A0 39 CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AE10CE2750, 16 bytes long.
 Data: <x9&#206; &#174;           > 78 39 CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AE10CE2930, 16 bytes long.
 Data: <P9&#206; &#174;           > 50 39 CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AE10CE3150, 16 bytes long.
 Data: <&#224;&#198;&#205; &#174;           > E0 C6 CD 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AE10CDC6E0, 40 bytes long.
 Data: <P1&#206; &#174;   &#192;&#184;&#131; &#174;   > 50 31 CE 10 AE 01 00 00 C0 B8 83 12 AE 01 00 00 
{256} normal block at 0x000001AE10CE2ED0, 16 bytes long.
 Data: <09&#206; &#174;           > 30 39 CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AE10CE2F70, 16 bytes long.
 Data: < 9&#206; &#174;           > 08 39 CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AE10CDE3F0, 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 0x000001AE10CE30B0, 16 bytes long.
 Data: <&#224;8&#206; &#174;           > E0 38 CE 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AE10CE38E0, 992 bytes long.
 Data: <&#176;0&#206; &#174;   &#240;&#227;&#205; &#174;   > B0 30 CE 10 AE 01 00 00 F0 E3 CD 10 AE 01 00 00 
{88} normal block at 0x000001AE10CDE270, 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 0x000001AE10CD7F20, 16 bytes long.
 Data: <p&#198;&#205; &#174;           > 70 C6 CD 10 AE 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001AE10CDC670, 40 bytes long.
 Data: <  &#205; &#174;   p&#226;&#205; &#174;   > 20 7F CD 10 AE 01 00 00 70 E2 CD 10 AE 01 00 00 
{65} normal block at 0x000001AE10CD7C50, 16 bytes long.
 Data: < &#234;&#163;,&#247;           > 80 EA A3 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AE10CD7B10, 16 bytes long.
 Data: <@&#233;&#163;,&#247;           > 40 E9 A3 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AE10CD8510, 16 bytes long.
 Data: <&#248;W&#160;,&#247;           > F8 57 A0 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AE10CD84C0, 16 bytes long.
 Data: <&#216;W&#160;,&#247;           > D8 57 A0 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AE10CD7E30, 16 bytes long.
 Data: <P &#160;,&#247;           > 50 04 A0 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AE10CD7F70, 16 bytes long.
 Data: <0 &#160;,&#247;           > 30 04 A0 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AE10CD7700, 16 bytes long.
 Data: <&#224; &#160;,&#247;           > E0 02 A0 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AE10CD83D0, 16 bytes long.
 Data: <  &#160;,&#247;           > 10 04 A0 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AE10CD82E0, 16 bytes long.
 Data: <p &#160;,&#247;           > 70 04 A0 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AE10CD81A0, 16 bytes long.
 Data: < &#192;&#158;,&#247;           > 18 C0 9E 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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