Task 38668207

Name test_498-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND3850_1
Workunit 31610511
Created 25 Oct 2026, 11:02:37 UTC
Sent 25 Oct 2026, 11:02:44 UTC
Report deadline 30 Oct 2026, 11:02:44 UTC
Received 25 Oct 2026, 11:43:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640732
Run time 25 min 1 sec
CPU time 19 min 15 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 109,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.70 MB
Peak swap size 13.26 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:17:47 (23944): wrapper (7.9.26016): starting
11:17:47 (23944): 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
11:17:48 (23944): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:17:48 (23944): 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\9\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\9\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
11:42:10 (23944): C:/Windows/system32/cmd.exe exited; CPU time 1155.078125
11:42:10 (23944): 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: 26275649 bytes.
Dumping objects ->
{3835192} normal block at 0x0000018E3287CC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000018E3287CE30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x0000018E3287CD50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835159} normal block at 0x0000018E30B94A60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x0000018E30B949F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835117} normal block at 0x0000018E328C3820, 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) : {3835104} normal block at 0x0000018E30B8FE20, 8 bytes long.
 Data: <  &#158;2&#142;   > 00 00 9E 32 8E 01 00 00 
{3833961} normal block at 0x0000018E30B8FDD0, 8 bytes long.
 Data: < &#205;&#190;0&#142;   > 10 CD BE 30 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018E30B86840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018E30B87870, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000018E30B95550, 16 bytes long.
 Data: <he&#185;0&#142;           > 68 65 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018E30B95370, 16 bytes long.
 Data: <@e&#185;0&#142;           > 40 65 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018E30B91050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000018E30B95320, 16 bytes long.
 Data: < e&#185;0&#142;           > 18 65 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018E30B96180, 16 bytes long.
 Data: <&#240;d&#185;0&#142;           > F0 64 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018E30B960E0, 16 bytes long.
 Data: <&#200;d&#185;0&#142;           > C8 64 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018E30B95280, 16 bytes long.
 Data: <&#160;d&#185;0&#142;           > A0 64 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018E30B94830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000018E30B95500, 16 bytes long.
 Data: <x&#249;&#183;0&#142;           > 78 F9 B7 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018E30B91470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000018E30B96040, 16 bytes long.
 Data: <P&#249;&#183;0&#142;           > 50 F9 B7 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018E30B954B0, 16 bytes long.
 Data: <(&#249;&#183;0&#142;           > 28 F9 B7 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018E30B96130, 16 bytes long.
 Data: < &#249;&#183;0&#142;           > 00 F9 B7 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018E30B955A0, 16 bytes long.
 Data: <&#216;&#248;&#183;0&#142;           > D8 F8 B7 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018E30B95D20, 16 bytes long.
 Data: <&#176;&#248;&#183;0&#142;           > B0 F8 B7 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018E30B95780, 16 bytes long.
 Data: < &#248;&#183;0&#142;           > 88 F8 B7 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018E30B909F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000018E30B95E60, 16 bytes long.
 Data: <`&#248;&#183;0&#142;           > 60 F8 B7 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018E30B7F860, 320 bytes long.
 Data: <`^&#185;0&#142;   &#240;	&#185;0&#142;   > 60 5E B9 30 8E 01 00 00 F0 09 B9 30 8E 01 00 00 
{276} normal block at 0x0000018E30B95AF0, 16 bytes long.
 Data: < d&#185;0&#142;           > 80 64 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018E30B95730, 16 bytes long.
 Data: <Xd&#185;0&#142;           > 58 64 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018E30B90810, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000018E30B952D0, 16 bytes long.
 Data: <0d&#185;0&#142;           > 30 64 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018E30B91410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000018E30B95460, 16 bytes long.
 Data: <xc&#185;0&#142;           > 78 63 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018E30B959B0, 16 bytes long.
 Data: <Pc&#185;0&#142;           > 50 63 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018E30B95910, 16 bytes long.
 Data: <(c&#185;0&#142;           > 28 63 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018E30B957D0, 16 bytes long.
 Data: < c&#185;0&#142;           > 00 63 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018E30B95FF0, 16 bytes long.
 Data: <&#216;b&#185;0&#142;           > D8 62 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018E30B958C0, 16 bytes long.
 Data: <&#176;b&#185;0&#142;           > B0 62 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018E30B95F50, 16 bytes long.
 Data: <&#176;K&#185;0&#142;           > B0 4B B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018E30B94BB0, 40 bytes long.
 Data: <P_&#185;0&#142;    8&#140;2&#142;   > 50 5F B9 30 8E 01 00 00 20 38 8C 32 8E 01 00 00 
{262} normal block at 0x0000018E30B95CD0, 16 bytes long.
 Data: < b&#185;0&#142;           > 90 62 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018E30B95FA0, 16 bytes long.
 Data: <hb&#185;0&#142;           > 68 62 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018E30B91530, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000018E30B95E10, 16 bytes long.
 Data: <@b&#185;0&#142;           > 40 62 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018E30B96240, 992 bytes long.
 Data: < ^&#185;0&#142;   0 &#185;0&#142;   > 10 5E B9 30 8E 01 00 00 30 15 B9 30 8E 01 00 00 
{94} normal block at 0x0000018E30B907B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000018E30B90500, 16 bytes long.
 Data: <PG&#185;0&#142;           > 50 47 B9 30 8E 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000018E30B94750, 40 bytes long.
 Data: <  &#185;0&#142;   &#176; &#185;0&#142;   > 00 05 B9 30 8E 01 00 00 B0 07 B9 30 8E 01 00 00 
{71} normal block at 0x0000018E30B8F740, 16 bytes long.
 Data: < &#234;&#189;&#146;&#247;           > 80 EA BD 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018E30B90140, 16 bytes long.
 Data: <@&#233;&#189;&#146;&#247;           > 40 E9 BD 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018E30B8FAB0, 16 bytes long.
 Data: <&#248;W&#186;&#146;&#247;           > F8 57 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018E30B90000, 16 bytes long.
 Data: <&#216;W&#186;&#146;&#247;           > D8 57 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018E30B905F0, 16 bytes long.
 Data: <P &#186;&#146;&#247;           > 50 04 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018E30B8FD80, 16 bytes long.
 Data: <0 &#186;&#146;&#247;           > 30 04 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018E30B8F880, 16 bytes long.
 Data: <&#224; &#186;&#146;&#247;           > E0 02 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018E30B8FA60, 16 bytes long.
 Data: <  &#186;&#146;&#247;           > 10 04 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018E30B8FC40, 16 bytes long.
 Data: <p &#186;&#146;&#247;           > 70 04 BA 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018E30B8F790, 16 bytes long.
 Data: < &#192;&#184;&#146;&#247;           > 18 C0 B8 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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