Task 38670475

Name test_830-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND2178_1
Workunit 31612696
Created 25 Oct 2026, 17:38:59 UTC
Sent 25 Oct 2026, 17:39:06 UTC
Report deadline 30 Oct 2026, 17:39:06 UTC
Received 25 Oct 2026, 18:30:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610527
Run time 50 min 20 sec
CPU time 42 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.23 MB
Peak swap size 8.37 GB
Peak disk usage 3.98 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:40:58 (28876): wrapper (7.9.26016): starting
12:40:58 (28876): 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
12:41:00 (28876): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:41:00 (28876): 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\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 'C:\ProgramData\BOINC\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
13:29:51 (28876): C:/Windows/system32/cmd.exe exited; CPU time 2556.500000
13:29:51 (28876): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 52656029 bytes.
Dumping objects ->
{3835255} normal block at 0x000002A1535D4640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000002A1535D45D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000002A1535D44F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x000002A1535D4BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002A1535D4B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x000002A15521B5F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000002A1535C0700, 255 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) : {3835166} normal block at 0x000002A1535CFD40, 8 bytes long.
 Data: <  YS&#161;   > 00 00 59 53 A1 02 00 00 
{3834567} normal block at 0x000002A1535C05C0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002A1535D0510, 8 bytes long.
 Data: <&#176;&#162;"U&#161;   > B0 A2 22 55 A1 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002A1535C0480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A1535C7190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002A1535D5560, 16 bytes long.
 Data: <&#232;c]S&#161;           > E8 63 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A1535D51A0, 16 bytes long.
 Data: <&#192;c]S&#161;           > C0 63 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A1535D0AB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002A1535D5100, 16 bytes long.
 Data: < c]S&#161;           > 98 63 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A1535D58D0, 16 bytes long.
 Data: <pc]S&#161;           > 70 63 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A1535D54C0, 16 bytes long.
 Data: <Hc]S&#161;           > 48 63 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A1535D5240, 16 bytes long.
 Data: < c]S&#161;           > 20 63 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A1535D4950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002A1535D5C40, 16 bytes long.
 Data: < &#250;[S&#161;           > 98 FA 5B 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A1535D0870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002A1535D5150, 16 bytes long.
 Data: <p&#250;[S&#161;           > 70 FA 5B 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A1535D5B00, 16 bytes long.
 Data: <H&#250;[S&#161;           > 48 FA 5B 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A1535D5920, 16 bytes long.
 Data: < &#250;[S&#161;           > 20 FA 5B 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A1535D55B0, 16 bytes long.
 Data: <&#248;&#249;[S&#161;           > F8 F9 5B 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A1535D6050, 16 bytes long.
 Data: <&#208;&#249;[S&#161;           > D0 F9 5B 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A1535D5470, 16 bytes long.
 Data: <&#168;&#249;[S&#161;           > A8 F9 5B 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A1535D0D50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002A1535D56A0, 16 bytes long.
 Data: < &#249;[S&#161;           > 80 F9 5B 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A1535BF980, 320 bytes long.
 Data: <&#160;V]S&#161;   P ]S&#161;   > A0 56 5D 53 A1 02 00 00 50 0D 5D 53 A1 02 00 00 
{277} normal block at 0x000002A1535D5BF0, 16 bytes long.
 Data: < c]S&#161;           > 00 63 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A1535D5880, 16 bytes long.
 Data: <&#216;b]S&#161;           > D8 62 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A1535D0C30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002A1535D5F60, 16 bytes long.
 Data: <&#176;b]S&#161;           > B0 62 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A1535D0B10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002A1535D5BA0, 16 bytes long.
 Data: <&#248;a]S&#161;           > F8 61 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A1535D6000, 16 bytes long.
 Data: <&#208;a]S&#161;           > D0 61 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A1535D5F10, 16 bytes long.
 Data: <&#168;a]S&#161;           > A8 61 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A1535D5E70, 16 bytes long.
 Data: < a]S&#161;           > 80 61 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A1535D5380, 16 bytes long.
 Data: <Xa]S&#161;           > 58 61 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A1535D5330, 16 bytes long.
 Data: <0a]S&#161;           > 30 61 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A1535D5510, 16 bytes long.
 Data: < H]S&#161;           > 00 48 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A1535D4800, 40 bytes long.
 Data: < U]S&#161;   &#240;&#181;!U&#161;   > 10 55 5D 53 A1 02 00 00 F0 B5 21 55 A1 02 00 00 
{263} normal block at 0x000002A1535D57E0, 16 bytes long.
 Data: < a]S&#161;           > 10 61 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A1535D5830, 16 bytes long.
 Data: <&#232;`]S&#161;           > E8 60 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A1535D13B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002A1535D5650, 16 bytes long.
 Data: <&#192;`]S&#161;           > C0 60 5D 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A1535D60C0, 992 bytes long.
 Data: <PV]S&#161;   &#176; ]S&#161;   > 50 56 5D 53 A1 02 00 00 B0 13 5D 53 A1 02 00 00 
{95} normal block at 0x000002A1535D0750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002A1535CF750, 16 bytes long.
 Data: <&#160;&#215;[S&#161;           > A0 D7 5B 53 A1 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002A1535BD7A0, 40 bytes long.
 Data: <P&#247;\S&#161;   P ]S&#161;   > 50 F7 5C 53 A1 02 00 00 50 07 5D 53 A1 02 00 00 
{72} normal block at 0x000002A1535D0100, 16 bytes long.
 Data: < &#234;w&#220;&#246;           > 80 EA 77 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A1535D01F0, 16 bytes long.
 Data: <@&#233;w&#220;&#246;           > 40 E9 77 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A1535CF7A0, 16 bytes long.
 Data: <&#248;Wt&#220;&#246;           > F8 57 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A1535D02E0, 16 bytes long.
 Data: <&#216;Wt&#220;&#246;           > D8 57 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A1535CF700, 16 bytes long.
 Data: <P t&#220;&#246;           > 50 04 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A1535CFC50, 16 bytes long.
 Data: <0 t&#220;&#246;           > 30 04 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A1535D0470, 16 bytes long.
 Data: <&#224; t&#220;&#246;           > E0 02 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A1535CFB60, 16 bytes long.
 Data: <  t&#220;&#246;           > 10 04 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A1535CF610, 16 bytes long.
 Data: <p t&#220;&#246;           > 70 04 74 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A1535CF6B0, 16 bytes long.
 Data: < &#192;r&#220;&#246;           > 18 C0 72 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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