Task 38681912

Name test_340-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND0157_0
Workunit 31623554
Created 27 Oct 2026, 5:51:54 UTC
Sent 27 Oct 2026, 5:51:58 UTC
Report deadline 1 Nov 2026, 5:51:58 UTC
Received 27 Oct 2026, 7:02:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651312
Run time 17 min 10 sec
CPU time 15 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,279.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.01 MB
Peak swap size 10.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:44:57 (824): wrapper (7.9.26016): starting
01:44:57 (824): 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
01:44:58 (824): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:44:58 (824): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:01:53 (824): C:/Windows/system32/cmd.exe exited; CPU time 958.187500
02:01:53 (824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 21488323 bytes.
Dumping objects ->
{3835289} normal block at 0x000001C27BB54A20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001C27BB54940, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001C27BB548D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835256} normal block at 0x000001C27BB54B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001C27BB54860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835214} normal block at 0x000001C27D7AB2C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001C27BBACF90, 135 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) : {3835200} normal block at 0x000001C27BB4FB50, 8 bytes long.
 Data: <  &#178;{&#194;   > 00 00 B2 7B C2 01 00 00 
{3834577} normal block at 0x000001C27BBADAF0, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001C27BB4FE20, 8 bytes long.
 Data: <&#160;H }&#194;   > A0 48 80 7D C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C27BB51380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C27BB46340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001C27BB56480, 16 bytes long.
 Data: <xU&#181;{&#194;           > 78 55 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C27BB56610, 16 bytes long.
 Data: <PU&#181;{&#194;           > 50 55 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C27BB4E720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001C27BB56250, 16 bytes long.
 Data: <(U&#181;{&#194;           > 28 55 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C27BB55F30, 16 bytes long.
 Data: < U&#181;{&#194;           > 00 55 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C27BB55DA0, 16 bytes long.
 Data: <&#216;T&#181;{&#194;           > D8 54 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C27BB561B0, 16 bytes long.
 Data: <&#176;T&#181;{&#194;           > B0 54 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C27BB549B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001C27BB563E0, 16 bytes long.
 Data: <  &#180;{&#194;           > 88 8F B4 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C27BB4EFC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001C27BB55FD0, 16 bytes long.
 Data: <` &#180;{&#194;           > 60 8F B4 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C27BB55DF0, 16 bytes long.
 Data: <8 &#180;{&#194;           > 38 8F B4 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C27BB55D50, 16 bytes long.
 Data: <  &#180;{&#194;           > 10 8F B4 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C27BB56340, 16 bytes long.
 Data: <&#232;&#142;&#180;{&#194;           > E8 8E B4 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C27BB55AD0, 16 bytes long.
 Data: <&#192;&#142;&#180;{&#194;           > C0 8E B4 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C27BB55D00, 16 bytes long.
 Data: < &#142;&#180;{&#194;           > 98 8E B4 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C27BB4F140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001C27BB55850, 16 bytes long.
 Data: <p&#142;&#180;{&#194;           > 70 8E B4 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C27BB48E70, 320 bytes long.
 Data: <PX&#181;{&#194;   @&#241;&#180;{&#194;   > 50 58 B5 7B C2 01 00 00 40 F1 B4 7B C2 01 00 00 
{273} normal block at 0x000001C27BB56020, 16 bytes long.
 Data: < T&#181;{&#194;           > 90 54 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C27BB55990, 16 bytes long.
 Data: <hT&#181;{&#194;           > 68 54 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C27BB4EE40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001C27BB56200, 16 bytes long.
 Data: <@T&#181;{&#194;           > 40 54 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C27BB4EDE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001C27BB55940, 16 bytes long.
 Data: < S&#181;{&#194;           > 88 53 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C27BB56570, 16 bytes long.
 Data: <`S&#181;{&#194;           > 60 53 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C27BB55A80, 16 bytes long.
 Data: <8S&#181;{&#194;           > 38 53 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C27BB56390, 16 bytes long.
 Data: < S&#181;{&#194;           > 10 53 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C27BB504B0, 16 bytes long.
 Data: <&#232;R&#181;{&#194;           > E8 52 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C27BB503C0, 16 bytes long.
 Data: <&#192;R&#181;{&#194;           > C0 52 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C27BB4F5B0, 16 bytes long.
 Data: <pK&#181;{&#194;           > 70 4B B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C27BB54B70, 40 bytes long.
 Data: <&#176;&#245;&#180;{&#194;   &#192;&#178;z}&#194;   > B0 F5 B4 7B C2 01 00 00 C0 B2 7A 7D C2 01 00 00 
{259} normal block at 0x000001C27BB50370, 16 bytes long.
 Data: <&#160;R&#181;{&#194;           > A0 52 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C27BB501E0, 16 bytes long.
 Data: <xR&#181;{&#194;           > 78 52 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C27BB4ED80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001C27BB4F830, 16 bytes long.
 Data: <PR&#181;{&#194;           > 50 52 B5 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C27BB55250, 992 bytes long.
 Data: <0&#248;&#180;{&#194;    &#237;&#180;{&#194;   > 30 F8 B4 7B C2 01 00 00 80 ED B4 7B C2 01 00 00 
{91} normal block at 0x000001C27BB4E600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001C27BB4FBF0, 16 bytes long.
 Data: <@&#238;&#179;{&#194;           > 40 EE B3 7B C2 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C27BB3EE40, 40 bytes long.
 Data: <&#240;&#251;&#180;{&#194;    &#230;&#180;{&#194;   > F0 FB B4 7B C2 01 00 00 00 E6 B4 7B C2 01 00 00 
{68} normal block at 0x000001C27BB50000, 16 bytes long.
 Data: < &#234;&#140; &#247;           > 80 EA 8C 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C27BB4F920, 16 bytes long.
 Data: <@&#233;&#140; &#247;           > 40 E9 8C 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C27BB4F7E0, 16 bytes long.
 Data: <&#248;W&#137; &#247;           > F8 57 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C27BB50190, 16 bytes long.
 Data: <&#216;W&#137; &#247;           > D8 57 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C27BB50280, 16 bytes long.
 Data: <P &#137; &#247;           > 50 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C27BB4FB00, 16 bytes long.
 Data: <0 &#137; &#247;           > 30 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C27BB50460, 16 bytes long.
 Data: <&#224; &#137; &#247;           > E0 02 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C27BB4FEC0, 16 bytes long.
 Data: <  &#137; &#247;           > 10 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C27BB4F880, 16 bytes long.
 Data: <p &#137; &#247;           > 70 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C27BB4F6F0, 16 bytes long.
 Data: < &#192;&#135; &#247;           > 18 C0 87 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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