Task 38688827

Name test_874-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND1327_0
Workunit 31630136
Created 28 Oct 2026, 16:25:57 UTC
Sent 28 Oct 2026, 16:26:04 UTC
Report deadline 2 Nov 2026, 16:26:04 UTC
Received 28 Oct 2026, 19:56:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 1 hours 24 min 39 sec
CPU time 1 hours 16 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,386.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.88 MB
Peak swap size 5.36 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:30:42 (30860): wrapper (7.9.26016): starting
19:30:42 (30860): 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
19:30:44 (30860): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:30:44 (30860): 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\4\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\4\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
20:53:19 (30860): C:/Windows/system32/cmd.exe exited; CPU time 4595.453125
20:53:19 (30860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 88620328 bytes.
Dumping objects ->
{3835279} normal block at 0x00000229B16408D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000229B1641120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x00000229B16415F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x00000229B1641040, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000229B1640A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x00000229B16EBD40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x00000229B16ED1D0, 85 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) : {3835190} normal block at 0x00000229AFC56A80, 8 bytes long.
 Data: <  &#193;&#175;)   > 00 00 C1 AF 29 02 00 00 
{3834561} normal block at 0x00000229B16ECA50, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000229AFC56F80, 8 bytes long.
 Data: < &#234;d&#177;)   > 00 EA 64 B1 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000229AFC61120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000229AFC4ACA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000229AFC62610, 16 bytes long.
 Data: <&#200;7&#198;&#175;)           > C8 37 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000229AFC627A0, 16 bytes long.
 Data: <&#160;7&#198;&#175;)           > A0 37 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000229AFC5D090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000229AFC62CA0, 16 bytes long.
 Data: <x7&#198;&#175;)           > 78 37 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000229AFC625C0, 16 bytes long.
 Data: <P7&#198;&#175;)           > 50 37 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000229AFC62570, 16 bytes long.
 Data: <(7&#198;&#175;)           > 28 37 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000229AFC624D0, 16 bytes long.
 Data: < 7&#198;&#175;)           > 00 37 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000229AFC5B4D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000229AFC62520, 16 bytes long.
 Data: < ]&#196;&#175;)           > 98 5D C4 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000229AFC5D030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000229AFC62430, 16 bytes long.
 Data: <p]&#196;&#175;)           > 70 5D C4 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000229AFC62C50, 16 bytes long.
 Data: <H]&#196;&#175;)           > 48 5D C4 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000229AFC62390, 16 bytes long.
 Data: < ]&#196;&#175;)           > 20 5D C4 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000229AFC62340, 16 bytes long.
 Data: <&#248;\&#196;&#175;)           > F8 5C C4 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000229AFC62E80, 16 bytes long.
 Data: <&#208;\&#196;&#175;)           > D0 5C C4 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229AFC62660, 16 bytes long.
 Data: <&#168;\&#196;&#175;)           > A8 5C C4 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000229AFC5D210, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000229AFC62C00, 16 bytes long.
 Data: < \&#196;&#175;)           > 80 5C C4 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000229AFC45C80, 320 bytes long.
 Data: < ,&#198;&#175;)    &#210;&#197;&#175;)   > 00 2C C6 AF 29 02 00 00 10 D2 C5 AF 29 02 00 00 
{271} normal block at 0x00000229AFC622F0, 16 bytes long.
 Data: <&#224;6&#198;&#175;)           > E0 36 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000229AFC622A0, 16 bytes long.
 Data: <&#184;6&#198;&#175;)           > B8 36 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000229AFC5CF10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000229AFC62250, 16 bytes long.
 Data: < 6&#198;&#175;)           > 90 36 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000229AFC5D7B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000229AFC62BB0, 16 bytes long.
 Data: <&#216;5&#198;&#175;)           > D8 35 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000229AFC62AC0, 16 bytes long.
 Data: <&#176;5&#198;&#175;)           > B0 35 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000229AFC62750, 16 bytes long.
 Data: < 5&#198;&#175;)           > 88 35 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000229AFC62200, 16 bytes long.
 Data: <`5&#198;&#175;)           > 60 35 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000229AFC62980, 16 bytes long.
 Data: <85&#198;&#175;)           > 38 35 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000229AFC627F0, 16 bytes long.
 Data: < 5&#198;&#175;)           > 10 35 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000229AFC61F80, 16 bytes long.
 Data: < &#179;&#197;&#175;)           > 10 B3 C5 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000229AFC5B310, 40 bytes long.
 Data: <  &#198;&#175;)   @&#189;n&#177;)   > 80 1F C6 AF 29 02 00 00 40 BD 6E B1 29 02 00 00 
{257} normal block at 0x00000229AFC62E30, 16 bytes long.
 Data: <&#240;4&#198;&#175;)           > F0 34 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000229AFC621B0, 16 bytes long.
 Data: <&#200;4&#198;&#175;)           > C8 34 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000229AFC5D6F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000229AFC62110, 16 bytes long.
 Data: <&#160;4&#198;&#175;)           > A0 34 C6 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000229AFC634A0, 992 bytes long.
 Data: < !&#198;&#175;)   &#240;&#214;&#197;&#175;)   > 10 21 C6 AF 29 02 00 00 F0 D6 C5 AF 29 02 00 00 
{89} normal block at 0x00000229AFC5D690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000229AFC57110, 16 bytes long.
 Data: < &#183;&#197;&#175;)           > 00 B7 C5 AF 29 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000229AFC5B700, 40 bytes long.
 Data: < q&#197;&#175;)    &#214;&#197;&#175;)   > 10 71 C5 AF 29 02 00 00 90 D6 C5 AF 29 02 00 00 
{66} normal block at 0x00000229AFC56580, 16 bytes long.
 Data: < &#234; &#177;&#247;           > 80 EA 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000229AFC56DA0, 16 bytes long.
 Data: <@&#233; &#177;&#247;           > 40 E9 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000229AFC56DF0, 16 bytes long.
 Data: <&#248;W&#154;&#177;&#247;           > F8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000229AFC56D50, 16 bytes long.
 Data: <&#216;W&#154;&#177;&#247;           > D8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000229AFC56C60, 16 bytes long.
 Data: <P &#154;&#177;&#247;           > 50 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000229AFC57250, 16 bytes long.
 Data: <0 &#154;&#177;&#247;           > 30 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000229AFC572F0, 16 bytes long.
 Data: <&#224; &#154;&#177;&#247;           > E0 02 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000229AFC56760, 16 bytes long.
 Data: <  &#154;&#177;&#247;           > 10 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000229AFC569E0, 16 bytes long.
 Data: <p &#154;&#177;&#247;           > 70 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000229AFC56BC0, 16 bytes long.
 Data: < &#192; &#177;&#247;           > 18 C0 98 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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