Task 38659221

Name test_1305-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND3337_0
Workunit 31602773
Created 24 Oct 2026, 13:19:39 UTC
Sent 24 Oct 2026, 14:51:45 UTC
Report deadline 29 Oct 2026, 14:51:45 UTC
Received 24 Oct 2026, 16:24:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648105
Run time 41 min 16 sec
CPU time 39 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.41 MB
Peak swap size 2.96 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
11:38:22 (31404): wrapper (7.9.26016): starting
11:38:22 (31404): 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
11:38:33 (31404): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:38:33 (31404): 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
12:21:46 (31404): C:/Windows/system32/cmd.exe exited; CPU time 2344.281250
12:21:46 (31404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 62125969 bytes.
Dumping objects ->
{3835277} normal block at 0x000002918AB0D340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002918AB0CE00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000002918AB0CD20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000002918AB0D420, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000002918AB0C770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000002918C7DD100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835189} normal block at 0x000002918AADC800, 8 bytes long.
 Data: <  &#242;&#138;&#145;   > 00 00 F2 8A 91 02 00 00 
{3833987} normal block at 0x000002918AADC8A0, 8 bytes long.
 Data: <&#208;&#220;i&#140;&#145;   > D0 DC 69 8C 91 02 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000002918AAE3430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000002918AAD65C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000002918AAE7F30, 16 bytes long.
 Data: <(&#149;&#174;&#138;&#145;           > 28 95 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002918AAE8D40, 16 bytes long.
 Data: < &#149;&#174;&#138;&#145;           > 00 95 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002918AAE12C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000002918AAE8980, 16 bytes long.
 Data: <&#216;&#148;&#174;&#138;&#145;           > D8 94 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002918AAE8CA0, 16 bytes long.
 Data: <&#176;&#148;&#174;&#138;&#145;           > B0 94 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002918AAE82F0, 16 bytes long.
 Data: < &#148;&#174;&#138;&#145;           > 88 94 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002918AAE8660, 16 bytes long.
 Data: <`&#148;&#174;&#138;&#145;           > 60 94 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002918AAE4A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000002918AAE86B0, 16 bytes long.
 Data: <&#216;&#177;&#173;&#138;&#145;           > D8 B1 AD 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002918AAE1C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000002918AAE8610, 16 bytes long.
 Data: <&#176;&#177;&#173;&#138;&#145;           > B0 B1 AD 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002918AAE8930, 16 bytes long.
 Data: < &#177;&#173;&#138;&#145;           > 88 B1 AD 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002918AAE84D0, 16 bytes long.
 Data: <`&#177;&#173;&#138;&#145;           > 60 B1 AD 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002918AAE82A0, 16 bytes long.
 Data: <8&#177;&#173;&#138;&#145;           > 38 B1 AD 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002918AAE81B0, 16 bytes long.
 Data: < &#177;&#173;&#138;&#145;           > 10 B1 AD 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002918AAE8250, 16 bytes long.
 Data: <&#232;&#176;&#173;&#138;&#145;           > E8 B0 AD 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002918AAE1BC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000002918AAE8C50, 16 bytes long.
 Data: <&#192;&#176;&#173;&#138;&#145;           > C0 B0 AD 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002918AADB0C0, 320 bytes long.
 Data: <P&#140;&#174;&#138;&#145;   &#192; &#174;&#138;&#145;   > 50 8C AE 8A 91 02 00 00 C0 1B AE 8A 91 02 00 00 
{289} normal block at 0x000002918AAE8C00, 16 bytes long.
 Data: <@&#148;&#174;&#138;&#145;           > 40 94 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002918AAE8A20, 16 bytes long.
 Data: < &#148;&#174;&#138;&#145;           > 18 94 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002918AAE1EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000002918AAE83E0, 16 bytes long.
 Data: <&#240;&#147;&#174;&#138;&#145;           > F0 93 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002918AAE1AA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000002918AAE85C0, 16 bytes long.
 Data: <8&#147;&#174;&#138;&#145;           > 38 93 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002918AAE8B60, 16 bytes long.
 Data: < &#147;&#174;&#138;&#145;           > 10 93 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002918AAE8BB0, 16 bytes long.
 Data: <&#232;&#146;&#174;&#138;&#145;           > E8 92 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002918AAE7E90, 16 bytes long.
 Data: <&#192;&#146;&#174;&#138;&#145;           > C0 92 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002918AAE8840, 16 bytes long.
 Data: < &#146;&#174;&#138;&#145;           > 98 92 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002918AAE8A70, 16 bytes long.
 Data: <p&#146;&#174;&#138;&#145;           > 70 92 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002918AAE8CF0, 16 bytes long.
 Data: < H&#174;&#138;&#145;           > 20 48 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002918AAE4820, 40 bytes long.
 Data: <&#240;&#140;&#174;&#138;&#145;    &#209;}&#140;&#145;   > F0 8C AE 8A 91 02 00 00 00 D1 7D 8C 91 02 00 00 
{275} normal block at 0x000002918AAE8200, 16 bytes long.
 Data: <P&#146;&#174;&#138;&#145;           > 50 92 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002918AAE87F0, 16 bytes long.
 Data: <(&#146;&#174;&#138;&#145;           > 28 92 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002918AAE1500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000002918AAE8160, 16 bytes long.
 Data: < &#146;&#174;&#138;&#145;           > 00 92 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002918AAE9200, 992 bytes long.
 Data: <` &#174;&#138;&#145;     &#174;&#138;&#145;   > 60 81 AE 8A 91 02 00 00 00 15 AE 8A 91 02 00 00 
{107} normal block at 0x000002918AAE1E60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000002918AADCAD0, 16 bytes long.
 Data: <&#176;G&#174;&#138;&#145;           > B0 47 AE 8A 91 02 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000002918AAE47B0, 40 bytes long.
 Data: <&#208;&#202;&#173;&#138;&#145;   ` &#174;&#138;&#145;   > D0 CA AD 8A 91 02 00 00 60 1E AE 8A 91 02 00 00 
{84} normal block at 0x000002918AADCC10, 16 bytes long.
 Data: < &#234;&#145;k&#247;           > 80 EA 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002918AADC8F0, 16 bytes long.
 Data: <@&#233;&#145;k&#247;           > 40 E9 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002918AADCBC0, 16 bytes long.
 Data: <&#248;W&#142;k&#247;           > F8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002918AADCE90, 16 bytes long.
 Data: <&#216;W&#142;k&#247;           > D8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002918AADCB20, 16 bytes long.
 Data: <P &#142;k&#247;           > 50 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002918AADCA30, 16 bytes long.
 Data: <0 &#142;k&#247;           > 30 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002918AADC760, 16 bytes long.
 Data: <&#224; &#142;k&#247;           > E0 02 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002918AADCE40, 16 bytes long.
 Data: <  &#142;k&#247;           > 10 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002918AADCFD0, 16 bytes long.
 Data: <p &#142;k&#247;           > 70 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002918AADCDF0, 16 bytes long.
 Data: < &#192;&#140;k&#247;           > 18 C0 8C 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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