Task 38689677

Name test_923-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND5800_0
Workunit 31630911
Created 28 Oct 2026, 22:49:24 UTC
Sent 28 Oct 2026, 22:49:28 UTC
Report deadline 2 Nov 2026, 22:49:28 UTC
Received 28 Oct 2026, 23:36:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618954
Run time 46 min 53 sec
CPU time 50 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.72 MB
Peak swap size 18.91 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.5</core_client_version>
<![CDATA[
<stderr_txt>
23:50:29 (5592): wrapper (7.9.26016): starting
23:50:29 (5592): 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
23:50:32 (5592): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:50:32 (5592): 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\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: Exiting with failure status due to previous errors
00:35:56 (5592): C:/Windows/system32/cmd.exe exited; CPU time 3049.484375
00:35:56 (5592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 29946343 bytes.
Dumping objects ->
{3835226} normal block at 0x0000020BA796BC10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000020BA796B900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000020BA796C230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000020BA796BAC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000020BA796B820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x0000020BA796FF30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x0000020BA9867220, 140 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) : {3835137} normal block at 0x0000020BA7946410, 8 bytes long.
 Data: <  &#134;&#167;    > 00 00 86 A7 0B 02 00 00 
{3834534} normal block at 0x0000020BA98677D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000020BA79461E0, 8 bytes long.
 Data: <P&#213;&#133;&#169;    > 50 D5 85 A9 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000020BA7930D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020BA792E820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000020BA79460A0, 16 bytes long.
 Data: <&#248;&#145;&#148;&#167;            > F8 91 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020BA7945A10, 16 bytes long.
 Data: <&#208;&#145;&#148;&#167;            > D0 91 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020BA793BDA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000020BA7945A60, 16 bytes long.
 Data: <&#168;&#145;&#148;&#167;            > A8 91 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020BA7945FB0, 16 bytes long.
 Data: < &#145;&#148;&#167;            > 80 91 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020BA7945E70, 16 bytes long.
 Data: <X&#145;&#148;&#167;            > 58 91 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020BA79463C0, 16 bytes long.
 Data: <0&#145;&#148;&#167;            > 30 91 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020BA7943DF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000020BA7945E20, 16 bytes long.
 Data: <&#184;&#254;&#146;&#167;            > B8 FE 92 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020BA793BD40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000020BA7945970, 16 bytes long.
 Data: < &#254;&#146;&#167;            > 90 FE 92 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020BA7945920, 16 bytes long.
 Data: <h&#254;&#146;&#167;            > 68 FE 92 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020BA79458D0, 16 bytes long.
 Data: <@&#254;&#146;&#167;            > 40 FE 92 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020BA7945880, 16 bytes long.
 Data: < &#254;&#146;&#167;            > 18 FE 92 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020BA7945DD0, 16 bytes long.
 Data: <&#240;&#253;&#146;&#167;            > F0 FD 92 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020BA7945F10, 16 bytes long.
 Data: <&#200;&#253;&#146;&#167;            > C8 FD 92 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020BA793C340, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000020BA7945D80, 16 bytes long.
 Data: <&#160;&#253;&#146;&#167;            > A0 FD 92 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020BA792FDA0, 320 bytes long.
 Data: < ]&#148;&#167;    @&#195;&#147;&#167;    > 80 5D 94 A7 0B 02 00 00 40 C3 93 A7 0B 02 00 00 
{270} normal block at 0x0000020BA79464B0, 16 bytes long.
 Data: < &#145;&#148;&#167;            > 10 91 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020BA7945BF0, 16 bytes long.
 Data: <&#232; &#148;&#167;            > E8 90 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020BA793C2E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000020BA79467D0, 16 bytes long.
 Data: <&#192; &#148;&#167;            > C0 90 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020BA793BC80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000020BA7946730, 16 bytes long.
 Data: <  &#148;&#167;            > 08 90 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020BA79465F0, 16 bytes long.
 Data: <&#224; &#148;&#167;            > E0 8F 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020BA7945F60, 16 bytes long.
 Data: <&#184; &#148;&#167;            > B8 8F 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020BA7945C90, 16 bytes long.
 Data: <  &#148;&#167;            > 90 8F 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020BA7945B50, 16 bytes long.
 Data: <h &#148;&#167;            > 68 8F 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020BA7946500, 16 bytes long.
 Data: <@ &#148;&#167;            > 40 8F 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020BA7946370, 16 bytes long.
 Data: <0<&#148;&#167;            > 30 3C 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020BA7943C30, 40 bytes long.
 Data: <pc&#148;&#167;    0&#255;&#150;&#167;    > 70 63 94 A7 0B 02 00 00 30 FF 96 A7 0B 02 00 00 
{256} normal block at 0x0000020BA79465A0, 16 bytes long.
 Data: <  &#148;&#167;            > 20 8F 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020BA7946460, 16 bytes long.
 Data: <&#248;&#142;&#148;&#167;            > F8 8E 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020BA793B8C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000020BA7945B00, 16 bytes long.
 Data: <&#208;&#142;&#148;&#167;            > D0 8E 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020BA7948ED0, 992 bytes long.
 Data: < [&#148;&#167;    &#192;&#184;&#147;&#167;    > 00 5B 94 A7 0B 02 00 00 C0 B8 93 A7 0B 02 00 00 
{88} normal block at 0x0000020BA793BF80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000020BA7946140, 16 bytes long.
 Data: <P;&#148;&#167;            > 50 3B 94 A7 0B 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000020BA7943B50, 40 bytes long.
 Data: <@a&#148;&#167;     &#191;&#147;&#167;    > 40 61 94 A7 0B 02 00 00 80 BF 93 A7 0B 02 00 00 
{65} normal block at 0x0000020BA793A450, 16 bytes long.
 Data: < &#234;&#208;&#233;&#247;           > 80 EA D0 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020BA793AAE0, 16 bytes long.
 Data: <@&#233;&#208;&#233;&#247;           > 40 E9 D0 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020BA793B210, 16 bytes long.
 Data: <&#248;W&#205;&#233;&#247;           > F8 57 CD E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020BA793B3A0, 16 bytes long.
 Data: <&#216;W&#205;&#233;&#247;           > D8 57 CD E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020BA793A9F0, 16 bytes long.
 Data: <P &#205;&#233;&#247;           > 50 04 CD E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020BA793A9A0, 16 bytes long.
 Data: <0 &#205;&#233;&#247;           > 30 04 CD E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020BA793B1C0, 16 bytes long.
 Data: <&#224; &#205;&#233;&#247;           > E0 02 CD E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020BA793ABD0, 16 bytes long.
 Data: <  &#205;&#233;&#247;           > 10 04 CD E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020BA793B170, 16 bytes long.
 Data: <p &#205;&#233;&#247;           > 70 04 CD E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020BA793B120, 16 bytes long.
 Data: < &#192;&#203;&#233;&#247;           > 18 C0 CB E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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