Task 38675576

Name test_939-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND7109_0
Workunit 31617540
Created 26 Oct 2026, 8:41:18 UTC
Sent 26 Oct 2026, 8:41:23 UTC
Report deadline 31 Oct 2026, 8:41:23 UTC
Received 26 Oct 2026, 9:39:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654841
Run time 28 min 48 sec
CPU time 26 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.46 MB
Peak swap size 8.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:08:52 (1728): wrapper (7.9.26016): starting
11:08:52 (1728): 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
11:08:53 (1728): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:08:53 (1728): 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 'D:\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 'D:\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
11:36:59 (1728): C:/Windows/system32/cmd.exe exited; CPU time 1580.765625
11:36:59 (1728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 22863029 bytes.
Dumping objects ->
{3835233} normal block at 0x000001E7648E1AB0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001E7648E18F0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001E7648E0FC0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x000001E7648E0F50, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001E7648E16C0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x000001E76498BBC0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001E7648EB8B0, 160 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) : {3835144} normal block at 0x000001E762C768D0, 8 bytes long.
 Data: <  nd&#231;   > 00 00 6E 64 E7 01 00 00 
{3834543} normal block at 0x000001E7648EB290, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833946} normal block at 0x000001E762C763D0, 8 bytes long.
 Data: <&#224;G&#167;d&#231;   > E0 47 A7 64 E7 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001E762C80EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E762C6C6C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001E762C82B70, 16 bytes long.
 Data: <&#168;3&#200;b&#231;           > A8 33 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E762C82940, 16 bytes long.
 Data: < 3&#200;b&#231;           > 80 33 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E762C7D610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001E762C81FE0, 16 bytes long.
 Data: <X3&#200;b&#231;           > 58 33 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E762C82B20, 16 bytes long.
 Data: <03&#200;b&#231;           > 30 33 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E762C82760, 16 bytes long.
 Data: < 3&#200;b&#231;           > 08 33 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E762C825D0, 16 bytes long.
 Data: <&#224;2&#200;b&#231;           > E0 32 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E762C7DBA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001E762C82A80, 16 bytes long.
 Data: <X&#198;&#198;b&#231;           > 58 C6 C6 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E762C7CD10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001E762C82350, 16 bytes long.
 Data: <0&#198;&#198;b&#231;           > 30 C6 C6 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E762C82440, 16 bytes long.
 Data: < &#198;&#198;b&#231;           > 08 C6 C6 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E762C82800, 16 bytes long.
 Data: <&#224;&#197;&#198;b&#231;           > E0 C5 C6 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E762C82120, 16 bytes long.
 Data: <&#184;&#197;&#198;b&#231;           > B8 C5 C6 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E762C828F0, 16 bytes long.
 Data: < &#197;&#198;b&#231;           > 90 C5 C6 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E762C82710, 16 bytes long.
 Data: <h&#197;&#198;b&#231;           > 68 C5 C6 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E762C7D430, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001E762C82490, 16 bytes long.
 Data: <@&#197;&#198;b&#231;           > 40 C5 C6 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E762C6C540, 320 bytes long.
 Data: < $&#200;b&#231;   0&#212;&#199;b&#231;   > 90 24 C8 62 E7 01 00 00 30 D4 C7 62 E7 01 00 00 
{266} normal block at 0x000001E762C82620, 16 bytes long.
 Data: <&#192;2&#200;b&#231;           > C0 32 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E762C82A30, 16 bytes long.
 Data: < 2&#200;b&#231;           > 98 32 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E762C7D790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001E762C826C0, 16 bytes long.
 Data: <p2&#200;b&#231;           > 70 32 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E762C7C8F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001E762C828A0, 16 bytes long.
 Data: <&#184;1&#200;b&#231;           > B8 31 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E762C82850, 16 bytes long.
 Data: < 1&#200;b&#231;           > 90 31 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E762C821C0, 16 bytes long.
 Data: <h1&#200;b&#231;           > 68 31 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E762C81E00, 16 bytes long.
 Data: <@1&#200;b&#231;           > 40 31 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E762C82670, 16 bytes long.
 Data: < 1&#200;b&#231;           > 18 31 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E762C81D10, 16 bytes long.
 Data: <&#240;0&#200;b&#231;           > F0 30 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E762C820D0, 16 bytes long.
 Data: < &#223;&#199;b&#231;           > 20 DF C7 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E762C7DF20, 40 bytes long.
 Data: <&#208; &#200;b&#231;   &#192;&#187; d&#231;   > D0 20 C8 62 E7 01 00 00 C0 BB 98 64 E7 01 00 00 
{252} normal block at 0x000001E762C82AD0, 16 bytes long.
 Data: <&#208;0&#200;b&#231;           > D0 30 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001E762C823F0, 16 bytes long.
 Data: <&#168;0&#200;b&#231;           > A8 30 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E762C7CC50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001E762C82C10, 16 bytes long.
 Data: < 0&#200;b&#231;           > 80 30 C8 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001E762C83080, 992 bytes long.
 Data: < ,&#200;b&#231;   P&#204;&#199;b&#231;   > 10 2C C8 62 E7 01 00 00 50 CC C7 62 E7 01 00 00 
{84} normal block at 0x000001E762C7D490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001E762C772D0, 16 bytes long.
 Data: <&#176;&#222;&#199;b&#231;           > B0 DE C7 62 E7 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001E762C7DEB0, 40 bytes long.
 Data: <&#208;r&#199;b&#231;    &#212;&#199;b&#231;   > D0 72 C7 62 E7 01 00 00 90 D4 C7 62 E7 01 00 00 
{61} normal block at 0x000001E762C76E20, 16 bytes long.
 Data: < &#234;w&#167;&#246;           > 80 EA 77 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E762C76790, 16 bytes long.
 Data: <@&#233;w&#167;&#246;           > 40 E9 77 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E762C77190, 16 bytes long.
 Data: <&#248;Wt&#167;&#246;           > F8 57 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E762C76A60, 16 bytes long.
 Data: <&#216;Wt&#167;&#246;           > D8 57 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E762C770A0, 16 bytes long.
 Data: <P t&#167;&#246;           > 50 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E762C77000, 16 bytes long.
 Data: <0 t&#167;&#246;           > 30 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E762C76380, 16 bytes long.
 Data: <&#224; t&#167;&#246;           > E0 02 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E762C76B00, 16 bytes long.
 Data: <  t&#167;&#246;           > 10 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001E762C765B0, 16 bytes long.
 Data: <p t&#167;&#246;           > 70 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001E762C76FB0, 16 bytes long.
 Data: < &#192;r&#167;&#246;           > 18 C0 72 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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