Task 38682470

Name test_63-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND3110_1
Workunit 31623987
Created 27 Oct 2026, 7:52:59 UTC
Sent 27 Oct 2026, 7:53:12 UTC
Report deadline 1 Nov 2026, 7:53:12 UTC
Received 27 Oct 2026, 10:53:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 1 hours 56 min 6 sec
CPU time 1 hours 48 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,386.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.16 MB
Peak swap size 5.25 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:50:43 (35232): wrapper (7.9.26016): starting
09:50:43 (35232): 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
09:50:45 (35232): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:50:45 (35232): 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
11:45:26 (35232): C:/Windows/system32/cmd.exe exited; CPU time 6524.906250
11:45:26 (35232): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 113132618 bytes.
Dumping objects ->
{3835279} normal block at 0x0000023E2A180D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000023E2A180FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000023E2A180840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000023E2A1813A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000023E2A181410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000023E2A22F6C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000023E2A230630, 85 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) : {3835190} normal block at 0x0000023E2876BC40, 8 bytes long.
 Data: <  s(>   > 00 00 73 28 3E 02 00 00 
{3834561} normal block at 0x0000023E2A230310, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000023E2876B7E0, 8 bytes long.
 Data: <&#208;	v(>   > D0 09 76 28 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000023E28775010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023E28771730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000023E28776190, 16 bytes long.
 Data: <xtw(>           > 78 74 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E287770E0, 16 bytes long.
 Data: <Ptw(>           > 50 74 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E28772BC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000023E28776F00, 16 bytes long.
 Data: <(tw(>           > 28 74 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E28776370, 16 bytes long.
 Data: < tw(>           > 00 74 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023E28776730, 16 bytes long.
 Data: <&#216;sw(>           > D8 73 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023E287765F0, 16 bytes long.
 Data: <&#176;sw(>           > B0 73 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023E287718F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000023E287763C0, 16 bytes long.
 Data: <&#200; w(>           > C8 16 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E287724A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000023E28776C30, 16 bytes long.
 Data: <&#160; w(>           > A0 16 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E28776410, 16 bytes long.
 Data: <x w(>           > 78 16 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E287766E0, 16 bytes long.
 Data: <P w(>           > 50 16 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E28777040, 16 bytes long.
 Data: <( w(>           > 28 16 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023E287762D0, 16 bytes long.
 Data: <  w(>           > 00 16 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E28776AF0, 16 bytes long.
 Data: <&#216; w(>           > D8 15 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E28772DA0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x0000023E28776960, 16 bytes long.
 Data: <&#176; w(>           > B0 15 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E287715B0, 320 bytes long.
 Data: <`iw(>   &#160;-w(>   > 60 69 77 28 3E 02 00 00 A0 2D 77 28 3E 02 00 00 
{271} normal block at 0x0000023E28776EB0, 16 bytes long.
 Data: < sw(>           > 90 73 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E28776870, 16 bytes long.
 Data: <hsw(>           > 68 73 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E28772B60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000023E28776E60, 16 bytes long.
 Data: <@sw(>           > 40 73 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E28772680, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000023E28776280, 16 bytes long.
 Data: < rw(>           > 88 72 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023E287764B0, 16 bytes long.
 Data: <`rw(>           > 60 72 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E28776B40, 16 bytes long.
 Data: <8rw(>           > 38 72 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023E287768C0, 16 bytes long.
 Data: < rw(>           > 10 72 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023E28776D20, 16 bytes long.
 Data: <&#232;qw(>           > E8 71 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E28776820, 16 bytes long.
 Data: <&#192;qw(>           > C0 71 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023E287769B0, 16 bytes long.
 Data: <  w(>           > 80 18 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023E28771880, 40 bytes long.
 Data: <&#176;iw(>   &#192;&#246;"*>   > B0 69 77 28 3E 02 00 00 C0 F6 22 2A 3E 02 00 00 
{257} normal block at 0x0000023E28776FF0, 16 bytes long.
 Data: <&#160;qw(>           > A0 71 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023E28776A50, 16 bytes long.
 Data: <xqw(>           > 78 71 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023E28772B00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000023E287767D0, 16 bytes long.
 Data: <Pqw(>           > 50 71 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023E28777150, 992 bytes long.
 Data: <&#208;gw(>    +w(>   > D0 67 77 28 3E 02 00 00 00 2B 77 28 3E 02 00 00 
{89} normal block at 0x0000023E28772380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000023E2876B790, 16 bytes long.
 Data: <&#224; w(>           > E0 1C 77 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000023E28771CE0, 40 bytes long.
 Data: < &#183;v(>    #w(>   > 90 B7 76 28 3E 02 00 00 80 23 77 28 3E 02 00 00 
{66} normal block at 0x0000023E2876C000, 16 bytes long.
 Data: < &#234; &#177;&#247;           > 80 EA 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E2876C320, 16 bytes long.
 Data: <@&#233; &#177;&#247;           > 40 E9 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E2876C2D0, 16 bytes long.
 Data: <&#248;W&#154;&#177;&#247;           > F8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E2876B8D0, 16 bytes long.
 Data: <&#216;W&#154;&#177;&#247;           > D8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E2876C280, 16 bytes long.
 Data: <P &#154;&#177;&#247;           > 50 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023E2876C1E0, 16 bytes long.
 Data: <0 &#154;&#177;&#247;           > 30 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023E2876B560, 16 bytes long.
 Data: <&#224; &#154;&#177;&#247;           > E0 02 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023E2876BF60, 16 bytes long.
 Data: <  &#154;&#177;&#247;           > 10 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023E2876BBF0, 16 bytes long.
 Data: <p &#154;&#177;&#247;           > 70 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023E2876BB50, 16 bytes long.
 Data: < &#192; &#177;&#247;           > 18 C0 98 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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