Task 38682696

Name test_931-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND4781_0
Workunit 31624293
Created 27 Oct 2026, 8:43:02 UTC
Sent 27 Oct 2026, 8:43:06 UTC
Report deadline 1 Nov 2026, 8:43:06 UTC
Received 27 Oct 2026, 10:55:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618719
Run time 2 hours 1 min 23 sec
CPU time 1 hours 54 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,538.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.02 MB
Peak swap size 2.20 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:57:14 (9788): wrapper (7.9.26016): starting
09:57:14 (9788): 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
09:57:17 (9788): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:57:17 (9788): 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\1\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\1\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
11:54:25 (9788): C:/Windows/system32/cmd.exe exited; CPU time 6882.937500
11:54:25 (9788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 73606405 bytes.
Dumping objects ->
{3835251} normal block at 0x00000123FF961B40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000123FF961910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000123FF961980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x00000123FF961130, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000123FF961210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x00000123FFA4B9F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x00000123FFB32230, 145 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) : {3835162} normal block at 0x00000123FDFC0900, 8 bytes long.
 Data: <  &#151;&#255;#   > 00 00 97 FF 23 01 00 00 
{3834548} normal block at 0x00000123FFB32A50, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000123FDFC07C0, 8 bytes long.
 Data: < &#192;	&#254;#   > 90 C0 09 FE 23 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000123FDFC0B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000123FDFA8F10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000123FDFB5FA0, 16 bytes long.
 Data: < !&#252;&#253;#           > 98 21 FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000123FDFB5DC0, 16 bytes long.
 Data: <p!&#252;&#253;#           > 70 21 FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000123FDFBC860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000123FDFB6B30, 16 bytes long.
 Data: <H!&#252;&#253;#           > 48 21 FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000123FDFB5F00, 16 bytes long.
 Data: < !&#252;&#253;#           > 20 21 FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000123FDFB6950, 16 bytes long.
 Data: <&#248; &#252;&#253;#           > F8 20 FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000123FDFB6860, 16 bytes long.
 Data: <&#208; &#252;&#253;#           > D0 20 FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000123FDFBAF30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000123FDFB6810, 16 bytes long.
 Data: <&#216;&#189;&#251;&#253;#           > D8 BD FB FD 23 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000123FDFBC500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000123FDFB6680, 16 bytes long.
 Data: <&#176;&#189;&#251;&#253;#           > B0 BD FB FD 23 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000123FDFB6040, 16 bytes long.
 Data: < &#189;&#251;&#253;#           > 88 BD FB FD 23 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000123FDFB6C20, 16 bytes long.
 Data: <`&#189;&#251;&#253;#           > 60 BD FB FD 23 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000123FDFB6AE0, 16 bytes long.
 Data: <8&#189;&#251;&#253;#           > 38 BD FB FD 23 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000123FDFC06D0, 16 bytes long.
 Data: < &#189;&#251;&#253;#           > 10 BD FB FD 23 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000123FDFC08B0, 16 bytes long.
 Data: <&#232;&#188;&#251;&#253;#           > E8 BC FB FD 23 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000123FDFBCB00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000123FDFC0680, 16 bytes long.
 Data: <&#192;&#188;&#251;&#253;#           > C0 BC FB FD 23 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000123FDFBBCC0, 320 bytes long.
 Data: <  &#252;&#253;#    &#203;&#251;&#253;#   > 80 06 FC FD 23 01 00 00 00 CB FB FD 23 01 00 00 
{268} normal block at 0x00000123FDFC0860, 16 bytes long.
 Data: <&#176; &#252;&#253;#           > B0 20 FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000123FDFC05E0, 16 bytes long.
 Data: <  &#252;&#253;#           > 88 20 FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000123FDFBC080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000123FDFC0590, 16 bytes long.
 Data: <` &#252;&#253;#           > 60 20 FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000123FDFBC260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000123FDFC04A0, 16 bytes long.
 Data: <&#168; &#252;&#253;#           > A8 1F FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000123FDFC0540, 16 bytes long.
 Data: <  &#252;&#253;#           > 80 1F FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000123FDFC0720, 16 bytes long.
 Data: <X &#252;&#253;#           > 58 1F FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000123FDFC0450, 16 bytes long.
 Data: <0 &#252;&#253;#           > 30 1F FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000123FDFC03B0, 16 bytes long.
 Data: <  &#252;&#253;#           > 08 1F FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000123FDFC0310, 16 bytes long.
 Data: <&#224; &#252;&#253;#           > E0 1E FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000123FDFC09A0, 16 bytes long.
 Data: <&#160;&#175;&#251;&#253;#           > A0 AF FB FD 23 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000123FDFBAFA0, 40 bytes long.
 Data: <&#160;	&#252;&#253;#   &#240;&#185;&#164;&#255;#   > A0 09 FC FD 23 01 00 00 F0 B9 A4 FF 23 01 00 00 
{254} normal block at 0x00000123FDFC04F0, 16 bytes long.
 Data: <&#192; &#252;&#253;#           > C0 1E FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000123FDFC0950, 16 bytes long.
 Data: <  &#252;&#253;#           > 98 1E FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000123FDFBCDA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000123FDFC0770, 16 bytes long.
 Data: <p &#252;&#253;#           > 70 1E FC FD 23 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000123FDFC1E70, 992 bytes long.
 Data: <p &#252;&#253;#   &#160;&#205;&#251;&#253;#   > 70 07 FC FD 23 01 00 00 A0 CD FB FD 23 01 00 00 
{86} normal block at 0x00000123FDFBCD40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000123FDFB6540, 16 bytes long.
 Data: <`&#170;&#251;&#253;#           > 60 AA FB FD 23 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000123FDFBAA60, 40 bytes long.
 Data: <@e&#251;&#253;#   @&#205;&#251;&#253;#   > 40 65 FB FD 23 01 00 00 40 CD FB FD 23 01 00 00 
{63} normal block at 0x00000123FDFB6130, 16 bytes long.
 Data: < &#234;&#154;&#165;&#246;           > 80 EA 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000123FDFB69A0, 16 bytes long.
 Data: <@&#233;&#154;&#165;&#246;           > 40 E9 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000123FDFB6400, 16 bytes long.
 Data: <&#248;W&#151;&#165;&#246;           > F8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000123FDFB66D0, 16 bytes long.
 Data: <&#216;W&#151;&#165;&#246;           > D8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000123FDFB5CD0, 16 bytes long.
 Data: <P &#151;&#165;&#246;           > 50 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000123FDFB60E0, 16 bytes long.
 Data: <0 &#151;&#165;&#246;           > 30 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000123FDFB61D0, 16 bytes long.
 Data: <&#224; &#151;&#165;&#246;           > E0 02 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000123FDFB6BD0, 16 bytes long.
 Data: <  &#151;&#165;&#246;           > 10 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000123FDFB67C0, 16 bytes long.
 Data: <p &#151;&#165;&#246;           > 70 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000123FDFB6360, 16 bytes long.
 Data: < &#192;&#149;&#165;&#246;           > 18 C0 95 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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