Task 38673904

Name test_539-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND8757_0
Workunit 31615960
Created 26 Oct 2026, 3:44:33 UTC
Sent 26 Oct 2026, 3:44:41 UTC
Report deadline 31 Oct 2026, 3:44:41 UTC
Received 26 Oct 2026, 4:37:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629688
Run time 52 min 7 sec
CPU time 50 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,115.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.94 MB
Peak swap size 9.77 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:45:26 (4844): wrapper (7.9.26016): starting
04:45:26 (4844): 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
04:45:27 (4844): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:45:27 (4844): 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\8\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\8\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
05:36:54 (4844): C:/Windows/system32/cmd.exe exited; CPU time 3050.562500
05:36:54 (4844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 46414665 bytes.
Dumping objects ->
{3835521} normal block at 0x000001AE99DDC4D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000001AE99DDCA10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001AE98084250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835488} normal block at 0x000001AE980844F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835477} normal block at 0x000001AE98084410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835446} normal block at 0x000001AE99E29770, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x000001AE99E3EBE0, 102 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) : {3835432} normal block at 0x000001AE9807E4B0, 8 bytes long.
 Data: <    &#174;   > 00 00 02 98 AE 01 00 00 
{3834686} normal block at 0x000001AE99E3E240, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001AE9807E640, 8 bytes long.
 Data: <&#240;5&#232; &#174;   > F0 35 E8 99 AE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001AE980803E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AE9806E8B0, 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 0x000001AE98085700, 16 bytes long.
 Data: <hb  &#174;           > 68 62 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AE980856B0, 16 bytes long.
 Data: <@b  &#174;           > 40 62 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AE9807FC90, 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 0x000001AE98085610, 16 bytes long.
 Data: < b  &#174;           > 18 62 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AE98084F80, 16 bytes long.
 Data: <&#240;a  &#174;           > F0 61 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AE98085520, 16 bytes long.
 Data: <&#200;a  &#174;           > C8 61 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AE98085CA0, 16 bytes long.
 Data: <&#160;a  &#174;           > A0 61 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AE98084790, 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 0x000001AE980854D0, 16 bytes long.
 Data: < &#181;  &#174;           > 98 B5 06 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AE9807FD50, 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 0x000001AE98085D40, 16 bytes long.
 Data: <p&#181;  &#174;           > 70 B5 06 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AE98085340, 16 bytes long.
 Data: <H&#181;  &#174;           > 48 B5 06 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AE98085ED0, 16 bytes long.
 Data: < &#181;  &#174;           > 20 B5 06 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AE980852F0, 16 bytes long.
 Data: <&#248;&#180;  &#174;           > F8 B4 06 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AE98085200, 16 bytes long.
 Data: <&#208;&#180;  &#174;           > D0 B4 06 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AE98085160, 16 bytes long.
 Data: <&#168;&#180;  &#174;           > A8 B4 06 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AE9807FC30, 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 0x000001AE98085390, 16 bytes long.
 Data: < &#180;  &#174;           > 80 B4 06 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AE9806B480, 320 bytes long.
 Data: < S  &#174;   0&#252;  &#174;   > 90 53 08 98 AE 01 00 00 30 FC 07 98 AE 01 00 00 
{276} normal block at 0x000001AE98085980, 16 bytes long.
 Data: < a  &#174;           > 80 61 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AE98085430, 16 bytes long.
 Data: <Xa  &#174;           > 58 61 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AE9807FB10, 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 0x000001AE980851B0, 16 bytes long.
 Data: <0a  &#174;           > 30 61 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AE9807F210, 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 0x000001AE98085660, 16 bytes long.
 Data: <x`  &#174;           > 78 60 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AE98085C00, 16 bytes long.
 Data: <P`  &#174;           > 50 60 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AE98085570, 16 bytes long.
 Data: <(`  &#174;           > 28 60 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AE98085250, 16 bytes long.
 Data: < `  &#174;           > 00 60 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AE98085840, 16 bytes long.
 Data: <&#216;_  &#174;           > D8 5F 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AE98085110, 16 bytes long.
 Data: <&#176;_  &#174;           > B0 5F 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AE98085BB0, 16 bytes long.
 Data: <&#192;B  &#174;           > C0 42 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AE980842C0, 40 bytes long.
 Data: <&#176;[  &#174;   p&#151;&#226; &#174;   > B0 5B 08 98 AE 01 00 00 70 97 E2 99 AE 01 00 00 
{262} normal block at 0x000001AE98085480, 16 bytes long.
 Data: < _  &#174;           > 90 5F 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AE980850C0, 16 bytes long.
 Data: <h_  &#174;           > 68 5F 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AE9807F510, 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 0x000001AE98085930, 16 bytes long.
 Data: <@_  &#174;           > 40 5F 08 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AE98085F40, 992 bytes long.
 Data: <0Y  &#174;    &#245;  &#174;   > 30 59 08 98 AE 01 00 00 10 F5 07 98 AE 01 00 00 
{94} normal block at 0x000001AE9807F7B0, 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 0x000001AE9807EB90, 16 bytes long.
 Data: <&#224;&#252;  &#174;           > E0 FC 06 98 AE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001AE9806FCE0, 40 bytes long.
 Data: < &#235;  &#174;   &#176;&#247;  &#174;   > 90 EB 07 98 AE 01 00 00 B0 F7 07 98 AE 01 00 00 
{71} normal block at 0x000001AE9807E690, 16 bytes long.
 Data: < &#234;&#176;;&#247;           > 80 EA B0 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AE9807E8C0, 16 bytes long.
 Data: <@&#233;&#176;;&#247;           > 40 E9 B0 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AE9807EBE0, 16 bytes long.
 Data: <&#248;W&#173;;&#247;           > F8 57 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AE9807E7D0, 16 bytes long.
 Data: <&#216;W&#173;;&#247;           > D8 57 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AE9807E1E0, 16 bytes long.
 Data: <P &#173;;&#247;           > 50 04 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AE9807E460, 16 bytes long.
 Data: <0 &#173;;&#247;           > 30 04 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AE9807EF00, 16 bytes long.
 Data: <&#224; &#173;;&#247;           > E0 02 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AE9807E190, 16 bytes long.
 Data: <  &#173;;&#247;           > 10 04 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AE9807E550, 16 bytes long.
 Data: <p &#173;;&#247;           > 70 04 AD 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AE9807EDC0, 16 bytes long.
 Data: < &#192;&#171;;&#247;           > 18 C0 AB 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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