Task 38675285

Name test_257-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND3669_0
Workunit 31617263
Created 26 Oct 2026, 7:50:38 UTC
Sent 26 Oct 2026, 7:50:42 UTC
Report deadline 31 Oct 2026, 7:50:42 UTC
Received 26 Oct 2026, 8:22:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 185928
Run time 21 min 51 sec
CPU time 20 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,775.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.36 MB
Peak swap size 12.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:01:11 (35652): wrapper (7.9.26016): starting
04:01:11 (35652): 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
04:01:12 (35652): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:01:12 (35652): 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 'G:\BoincData\slots\19\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 'G:\BoincData\slots\19\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
04:22:18 (35652): C:/Windows/system32/cmd.exe exited; CPU time 1246.453125
04:22:18 (35652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 26971273 bytes.
Dumping objects ->
{3835574} normal block at 0x0000021CFEC50C30, 48 bytes long.
 Data: <PATH=G:\BoincDat> 50 41 54 48 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835563} normal block at 0x0000021CFED96D40, 32 bytes long.
 Data: <HOME=G:\BoincDat> 48 4F 4D 45 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835552} normal block at 0x0000021CFED97160, 32 bytes long.
 Data: <TMP=G:\BoincData> 54 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835541} normal block at 0x0000021CFED976A0, 32 bytes long.
 Data: <TEMP=G:\BoincDat> 54 45 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835530} normal block at 0x0000021CFED979A0, 32 bytes long.
 Data: <TMPDIR=G:\BoincD> 54 4D 50 44 49 52 3D 47 3A 5C 42 6F 69 6E 63 44 
{3835499} normal block at 0x0000021CFEC50920, 48 bytes long.
 Data: <PATH=G:\BoincDat> 50 41 54 48 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
..\api\boinc_api.cpp(309) : {3835486} normal block at 0x0000021CFCFEF840, 8 bytes long.
 Data: <  &#249;&#252;    > 00 00 F9 FC 1C 02 00 00 
{3833957} normal block at 0x0000021CFCFEF7F0, 8 bytes long.
 Data: <p&#231;&#197;&#254;    > 70 E7 C5 FE 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021CFCFF16B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021CFCFE9440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021CFCFFCBE0, 16 bytes long.
 Data: <8&#221;&#255;&#252;            > 38 DD FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021CFCFFD950, 16 bytes long.
 Data: < &#221;&#255;&#252;            > 10 DD FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021CFCFF9940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021CFCFFCB90, 16 bytes long.
 Data: <&#232;&#220;&#255;&#252;            > E8 DC FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021CFCFFD900, 16 bytes long.
 Data: <&#192;&#220;&#255;&#252;            > C0 DC FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021CFCFFD7C0, 16 bytes long.
 Data: < &#220;&#255;&#252;            > 98 DC FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021CFCFFD400, 16 bytes long.
 Data: <p&#220;&#255;&#252;            > 70 DC FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021CFCFF6BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021CFCFFD450, 16 bytes long.
 Data: <&#248;&#154;&#254;&#252;            > F8 9A FE FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021CFCFF9700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021CFCFFD3B0, 16 bytes long.
 Data: <&#208;&#154;&#254;&#252;            > D0 9A FE FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021CFCFFD310, 16 bytes long.
 Data: <&#168;&#154;&#254;&#252;            > A8 9A FE FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021CFCFFD680, 16 bytes long.
 Data: < &#154;&#254;&#252;            > 80 9A FE FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021CFCFFD8B0, 16 bytes long.
 Data: <X&#154;&#254;&#252;            > 58 9A FE FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021CFCFFD2C0, 16 bytes long.
 Data: <0&#154;&#254;&#252;            > 30 9A FE FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021CFCFFCAA0, 16 bytes long.
 Data: < &#154;&#254;&#252;            > 08 9A FE FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021CFCFF9D00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021CFCFFD630, 16 bytes long.
 Data: <&#224; &#254;&#252;            > E0 99 FE FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021CFCFE99E0, 320 bytes long.
 Data: <0&#214;&#255;&#252;      &#255;&#252;    > 30 D6 FF FC 1C 02 00 00 00 9D FF FC 1C 02 00 00 
{274} normal block at 0x0000021CFCFFCFF0, 16 bytes long.
 Data: <P&#220;&#255;&#252;            > 50 DC FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021CFCFFD5E0, 16 bytes long.
 Data: <(&#220;&#255;&#252;            > 28 DC FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021CFCFF9EE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021CFCFFCB40, 16 bytes long.
 Data: < &#220;&#255;&#252;            > 00 DC FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021CFCFF9E80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021CFCFFD0E0, 16 bytes long.
 Data: <H&#219;&#255;&#252;            > 48 DB FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021CFCFFD810, 16 bytes long.
 Data: < &#219;&#255;&#252;            > 20 DB FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021CFCFFD770, 16 bytes long.
 Data: <&#248;&#218;&#255;&#252;            > F8 DA FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021CFCFFCD70, 16 bytes long.
 Data: <&#208;&#218;&#255;&#252;            > D0 DA FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021CFCFFD860, 16 bytes long.
 Data: <&#168;&#218;&#255;&#252;            > A8 DA FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021CFCFFD270, 16 bytes long.
 Data: < &#218;&#255;&#252;            > 80 DA FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021CFCFFD4F0, 16 bytes long.
 Data: < k&#255;&#252;            > 10 6B FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021CFCFF6B10, 40 bytes long.
 Data: <&#240;&#212;&#255;&#252;     	&#197;&#254;    > F0 D4 FF FC 1C 02 00 00 20 09 C5 FE 1C 02 00 00 
{260} normal block at 0x0000021CFCFFD090, 16 bytes long.
 Data: <`&#218;&#255;&#252;            > 60 DA FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021CFCFFCFA0, 16 bytes long.
 Data: <8&#218;&#255;&#252;            > 38 DA FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021CFCFF9760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021CFCFFD1D0, 16 bytes long.
 Data: < &#218;&#255;&#252;            > 10 DA FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021CFCFFDA10, 992 bytes long.
 Data: <&#208;&#209;&#255;&#252;    `&#151;&#255;&#252;    > D0 D1 FF FC 1C 02 00 00 60 97 FF FC 1C 02 00 00 
{92} normal block at 0x0000021CFCFF9D60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021CFCFEF2A0, 16 bytes long.
 Data: < k&#255;&#252;            > 80 6B FF FC 1C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021CFCFF6B80, 40 bytes long.
 Data: <&#160;&#242;&#254;&#252;    ` &#255;&#252;    > A0 F2 FE FC 1C 02 00 00 60 9D FF FC 1C 02 00 00 
{69} normal block at 0x0000021CFCFEEE90, 16 bytes long.
 Data: < &#234;~ &#246;           > 80 EA 7E 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021CFCFEF250, 16 bytes long.
 Data: <@&#233;~ &#246;           > 40 E9 7E 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021CFCFEF160, 16 bytes long.
 Data: <&#248;W{ &#246;           > F8 57 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021CFCFEFD40, 16 bytes long.
 Data: <&#216;W{ &#246;           > D8 57 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021CFCFEF2F0, 16 bytes long.
 Data: <P { &#246;           > 50 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021CFCFEF200, 16 bytes long.
 Data: <0 { &#246;           > 30 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021CFCFEEE40, 16 bytes long.
 Data: <&#224; { &#246;           > E0 02 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021CFCFEF7A0, 16 bytes long.
 Data: <  { &#246;           > 10 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021CFCFEF430, 16 bytes long.
 Data: <p { &#246;           > 70 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021CFCFEFCF0, 16 bytes long.
 Data: < &#192;y &#246;           > 18 C0 79 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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