Task 38659970

Name test_1818-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0486_0
Workunit 31603502
Created 24 Oct 2026, 13:42:03 UTC
Sent 24 Oct 2026, 16:54:00 UTC
Report deadline 29 Oct 2026, 16:54:00 UTC
Received 24 Oct 2026, 21:11:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654777
Run time 30 min 57 sec
CPU time 25 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,774.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 758.21 MB
Peak swap size 13.05 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:25:24 (19824): wrapper (7.9.26016): starting
18:25:24 (19824): 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
18:25:26 (19824): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:25:26 (19824): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001CF3EAF8F90>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001CF3EBBCBD0>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001CF3EBBD390>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001CF3EBBDC50>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\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\0\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
18:55:03 (19824): C:/Windows/system32/cmd.exe exited; CPU time 1520.453125
18:55:03 (19824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 26536209 bytes.
Dumping objects ->
{3835236} normal block at 0x0000021BC14FD2D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000021BC14FDF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000021BC14FD260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000021BBF7247C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000021BBF724750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000021BC1544400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x0000021BBF77C360, 141 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) : {3835147} normal block at 0x0000021BBF71EE80, 8 bytes long.
 Data: <  &#193;&#191;    > 00 00 C1 BF 1B 02 00 00 
{3834546} normal block at 0x0000021BBF77B9A0, 141 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 0x0000021BBF71F420, 8 bytes long.
 Data: < IZ&#193;    > 90 49 5A C1 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021BBF7207C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021BBF7164F0, 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 0x0000021BBF725BB0, 16 bytes long.
 Data: <&#216;er&#191;            > D8 65 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021BBF725750, 16 bytes long.
 Data: <&#176;er&#191;            > B0 65 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021BBF720530, 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 0x0000021BBF7252F0, 16 bytes long.
 Data: < er&#191;            > 88 65 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021BBF7255C0, 16 bytes long.
 Data: <`er&#191;            > 60 65 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021BBF725A20, 16 bytes long.
 Data: <8er&#191;            > 38 65 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021BBF725E80, 16 bytes long.
 Data: < er&#191;            > 10 65 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021BBF724A60, 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 0x0000021BBF725390, 16 bytes long.
 Data: <&#248;&#181;p&#191;            > F8 B5 70 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021BBF71FF90, 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 0x0000021BBF725B10, 16 bytes long.
 Data: <&#208;&#181;p&#191;            > D0 B5 70 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021BBF725570, 16 bytes long.
 Data: <&#168;&#181;p&#191;            > A8 B5 70 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021BBF725480, 16 bytes long.
 Data: < &#181;p&#191;            > 80 B5 70 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021BBF725FC0, 16 bytes long.
 Data: <X&#181;p&#191;            > 58 B5 70 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021BBF725AC0, 16 bytes long.
 Data: <0&#181;p&#191;            > 30 B5 70 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021BBF725CF0, 16 bytes long.
 Data: < &#181;p&#191;            > 08 B5 70 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021BBF71FED0, 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 0x0000021BBF725F70, 16 bytes long.
 Data: <&#224;&#180;p&#191;            > E0 B4 70 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021BBF70B4E0, 320 bytes long.
 Data: <p_r&#191;    &#208;&#254;q&#191;    > 70 5F 72 BF 1B 02 00 00 D0 FE 71 BF 1B 02 00 00 
{276} normal block at 0x0000021BBF7257F0, 16 bytes long.
 Data: <&#240;dr&#191;            > F0 64 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021BBF725930, 16 bytes long.
 Data: <&#200;dr&#191;            > C8 64 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021BBF71F810, 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 0x0000021BBF7257A0, 16 bytes long.
 Data: <&#160;dr&#191;            > A0 64 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021BBF7204D0, 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 0x0000021BBF7260B0, 16 bytes long.
 Data: <&#232;cr&#191;            > E8 63 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021BBF726240, 16 bytes long.
 Data: <&#192;cr&#191;            > C0 63 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021BBF725700, 16 bytes long.
 Data: < cr&#191;            > 98 63 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021BBF725F20, 16 bytes long.
 Data: <pcr&#191;            > 70 63 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021BBF7261F0, 16 bytes long.
 Data: <Hcr&#191;            > 48 63 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021BBF7261A0, 16 bytes long.
 Data: < cr&#191;            > 20 63 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021BBF725D40, 16 bytes long.
 Data: <&#160;Hr&#191;            > A0 48 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021BBF7248A0, 40 bytes long.
 Data: <@]r&#191;     DT&#193;    > 40 5D 72 BF 1B 02 00 00 00 44 54 C1 1B 02 00 00 
{262} normal block at 0x0000021BBF7254D0, 16 bytes long.
 Data: < cr&#191;            > 00 63 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021BBF725DE0, 16 bytes long.
 Data: <&#216;br&#191;            > D8 62 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021BBF7200B0, 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 0x0000021BBF726100, 16 bytes long.
 Data: <&#176;br&#191;            > B0 62 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021BBF7262B0, 992 bytes long.
 Data: < ar&#191;    &#176; r&#191;    > 00 61 72 BF 1B 02 00 00 B0 00 72 BF 1B 02 00 00 
{94} normal block at 0x0000021BBF71FDB0, 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 0x0000021BBF71E9D0, 16 bytes long.
 Data: < Lr&#191;            > 20 4C 72 BF 1B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000021BBF724C20, 40 bytes long.
 Data: <&#208;&#233;q&#191;    &#176;&#253;q&#191;    > D0 E9 71 BF 1B 02 00 00 B0 FD 71 BF 1B 02 00 00 
{71} normal block at 0x0000021BBF71F240, 16 bytes long.
 Data: < &#234;&#215; &#246;           > 80 EA D7 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021BBF71F470, 16 bytes long.
 Data: <@&#233;&#215; &#246;           > 40 E9 D7 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021BBF71F6A0, 16 bytes long.
 Data: <&#248;W&#212; &#246;           > F8 57 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021BBF71F5B0, 16 bytes long.
 Data: <&#216;W&#212; &#246;           > D8 57 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021BBF71EA70, 16 bytes long.
 Data: <P &#212; &#246;           > 50 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021BBF71ED90, 16 bytes long.
 Data: <0 &#212; &#246;           > 30 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021BBF71E7A0, 16 bytes long.
 Data: <&#224; &#212; &#246;           > E0 02 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021BBF71F2E0, 16 bytes long.
 Data: <  &#212; &#246;           > 10 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021BBF71F650, 16 bytes long.
 Data: <p &#212; &#246;           > 70 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021BBF71ECF0, 16 bytes long.
 Data: < &#192;&#210; &#246;           > 18 C0 D2 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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