Task 38678290

Name test_456-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND7311_0
Workunit 31620116
Created 26 Oct 2026, 16:57:22 UTC
Sent 26 Oct 2026, 16:57:23 UTC
Report deadline 31 Oct 2026, 16:57:23 UTC
Received 26 Oct 2026, 17:44:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550864
Run time 46 min 8 sec
CPU time 43 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,030.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.33 MB
Peak swap size 3.70 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:58:46 (12056): wrapper (7.9.26016): starting
12:58:46 (12056): 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
12:59:00 (12056): Library/usr/bin/tar.exe exited; CPU time 0.093750
12:59:00 (12056): 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 'P:\BOINC\data\slots\5\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 'P:\BOINC\data\slots\5\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
13:44:23 (12056): C:/Windows/system32/cmd.exe exited; CPU time 2616.000000
13:44:23 (12056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 36683069 bytes.
Dumping objects ->
{3835191} normal block at 0x000002D560F35FE0, 48 bytes long.
 Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835180} normal block at 0x000002D562A852D0, 32 bytes long.
 Data: <HOME=P:\BOINC\da> 48 4F 4D 45 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835169} normal block at 0x000002D562A851B0, 32 bytes long.
 Data: <TMP=P:\BOINC\dat> 54 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835158} normal block at 0x000002D562A857B0, 32 bytes long.
 Data: <TEMP=P:\BOINC\da> 54 45 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835147} normal block at 0x000002D562A84790, 32 bytes long.
 Data: <TMPDIR=P:\BOINC\> 54 4D 50 44 49 52 3D 50 3A 5C 42 4F 49 4E 43 5C 
{3835116} normal block at 0x000002D560F364B0, 48 bytes long.
 Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x000002D560F075F0, 8 bytes long.
 Data: <  &#147;b&#213;   > 00 00 93 62 D5 02 00 00 
{3833953} normal block at 0x000002D560F07550, 8 bytes long.
 Data: <&#192;&#227;&#146;b&#213;   > C0 E3 92 62 D5 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002D560F105C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D560F11640, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002D560F11A10, 16 bytes long.
 Data: <&#232;;&#241;`&#213;           > E8 3B F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D560F11920, 16 bytes long.
 Data: <&#192;;&#241;`&#213;           > C0 3B F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D560F0CFF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002D560F120A0, 16 bytes long.
 Data: < ;&#241;`&#213;           > 98 3B F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D560F11E70, 16 bytes long.
 Data: <p;&#241;`&#213;           > 70 3B F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D560F11880, 16 bytes long.
 Data: <H;&#241;`&#213;           > 48 3B F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D560F11CE0, 16 bytes long.
 Data: < ;&#241;`&#213;           > 20 3B F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D560F0B930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002D560F12320, 16 bytes long.
 Data: <&#216; &#241;`&#213;           > D8 15 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D560F0D350, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002D560F12050, 16 bytes long.
 Data: <&#176; &#241;`&#213;           > B0 15 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D560F12550, 16 bytes long.
 Data: <  &#241;`&#213;           > 88 15 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D560F11F60, 16 bytes long.
 Data: <` &#241;`&#213;           > 60 15 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D560F11FB0, 16 bytes long.
 Data: <8 &#241;`&#213;           > 38 15 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D560F12280, 16 bytes long.
 Data: <  &#241;`&#213;           > 10 15 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D560F117E0, 16 bytes long.
 Data: <&#232; &#241;`&#213;           > E8 14 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D560F0CCF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002D560F12500, 16 bytes long.
 Data: <&#192; &#241;`&#213;           > C0 14 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D560F114C0, 320 bytes long.
 Data: < %&#241;`&#213;   &#240;&#204;&#240;`&#213;   > 00 25 F1 60 D5 02 00 00 F0 CC F0 60 D5 02 00 00 
{272} normal block at 0x000002D560F119C0, 16 bytes long.
 Data: < ;&#241;`&#213;           > 00 3B F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D560F124B0, 16 bytes long.
 Data: <&#216;:&#241;`&#213;           > D8 3A F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D560F0D2F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002D560F11970, 16 bytes long.
 Data: <&#176;:&#241;`&#213;           > B0 3A F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D560F0D9B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002D560F12140, 16 bytes long.
 Data: <&#248;9&#241;`&#213;           > F8 39 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D560F11740, 16 bytes long.
 Data: <&#208;9&#241;`&#213;           > D0 39 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D560F12410, 16 bytes long.
 Data: <&#168;9&#241;`&#213;           > A8 39 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D560F11B00, 16 bytes long.
 Data: < 9&#241;`&#213;           > 80 39 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D560F12000, 16 bytes long.
 Data: <X9&#241;`&#213;           > 58 39 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D560F122D0, 16 bytes long.
 Data: <09&#241;`&#213;           > 30 39 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D560F11790, 16 bytes long.
 Data: <&#192;&#184;&#240;`&#213;           > C0 B8 F0 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D560F0B8C0, 40 bytes long.
 Data: <  &#241;`&#213;   &#176;d&#243;`&#213;   > 90 17 F1 60 D5 02 00 00 B0 64 F3 60 D5 02 00 00 
{258} normal block at 0x000002D560F123C0, 16 bytes long.
 Data: < 9&#241;`&#213;           > 10 39 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D560F12370, 16 bytes long.
 Data: <&#232;8&#241;`&#213;           > E8 38 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002D560F0CD50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002D560F11E20, 16 bytes long.
 Data: <&#192;8&#241;`&#213;           > C0 38 F1 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002D560F138C0, 992 bytes long.
 Data: <  &#241;`&#213;   P&#205;&#240;`&#213;   > 20 1E F1 60 D5 02 00 00 50 CD F0 60 D5 02 00 00 
{90} normal block at 0x000002D560F0D110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002D560F070A0, 16 bytes long.
 Data: < &#189;&#240;`&#213;           > 20 BD F0 60 D5 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002D560F0BD20, 40 bytes long.
 Data: <&#160;p&#240;`&#213;    &#209;&#240;`&#213;   > A0 70 F0 60 D5 02 00 00 10 D1 F0 60 D5 02 00 00 
{67} normal block at 0x000002D560F077D0, 16 bytes long.
 Data: < &#234;[&#255;&#247;           > 80 EA 5B FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D560F06FB0, 16 bytes long.
 Data: <@&#233;[&#255;&#247;           > 40 E9 5B FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D560F074B0, 16 bytes long.
 Data: <&#248;WX&#255;&#247;           > F8 57 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D560F07460, 16 bytes long.
 Data: <&#216;WX&#255;&#247;           > D8 57 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D560F06B00, 16 bytes long.
 Data: <P X&#255;&#247;           > 50 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D560F076E0, 16 bytes long.
 Data: <0 X&#255;&#247;           > 30 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D560F06970, 16 bytes long.
 Data: <&#224; X&#255;&#247;           > E0 02 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D560F07410, 16 bytes long.
 Data: <  X&#255;&#247;           > 10 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D560F07780, 16 bytes long.
 Data: <p X&#255;&#247;           > 70 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002D560F07050, 16 bytes long.
 Data: < &#192;V&#255;&#247;           > 18 C0 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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