Task 38615817

Name p38_2_A16_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND8312_1
Workunit 31567673
Created 17 Apr 2026, 17:28:43 UTC
Sent 17 Apr 2026, 17:40:25 UTC
Report deadline 22 Apr 2026, 17:40:25 UTC
Received 18 Apr 2026, 2:52:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 4 hours 34 min 15 sec
CPU time 4 hours 34 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 633.02 MB
Peak swap size 6.95 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:27:28 (9808): wrapper (7.9.26016): starting
00:27:28 (9808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
00:27:29 (9808): Library/usr/bin/tar.exe exited; CPU time 0.046875
00:27:29 (9808): 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
04:51:33 (9808): C:/Windows/system32/cmd.exe exited; CPU time 16455.140625
04:51:33 (9808): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 206936401 bytes.
Dumping objects ->
{3835214} normal block at 0x0000020B9C0007D0, 48 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 0x0000020B9C000990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000020B9C0016B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835181} normal block at 0x0000020B9C0014F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x0000020B9C000920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835139} normal block at 0x0000020B9C0AB800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x0000020B9A5BF0F0, 140 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) : {3835125} normal block at 0x0000020B9A547E30, 8 bytes long.
 Data: <  &#229;&#155;    > 00 00 E5 9B 0B 02 00 00 
{3834527} normal block at 0x0000020B9A5BF290, 140 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 0x0000020B9A547890, 8 bytes long.
 Data: < &#195;Z&#154;    > 00 C3 5A 9A 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000020B9A550CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020B9A53A990, 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 0x0000020B9A5524D0, 16 bytes long.
 Data: <&#168;4U&#154;            > A8 34 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020B9A552430, 16 bytes long.
 Data: < 4U&#154;            > 80 34 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020B9A54E090, 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 0x0000020B9A552070, 16 bytes long.
 Data: <X4U&#154;            > 58 34 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020B9A552250, 16 bytes long.
 Data: <04U&#154;            > 30 34 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020B9A551FD0, 16 bytes long.
 Data: < 4U&#154;            > 08 34 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020B9A552A20, 16 bytes long.
 Data: <&#224;3U&#154;            > E0 33 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020B9A54BFD0, 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 0x0000020B9A552340, 16 bytes long.
 Data: <&#184;&#208;T&#154;            > B8 D0 54 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020B9A54D850, 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 0x0000020B9A551F80, 16 bytes long.
 Data: < &#208;T&#154;            > 90 D0 54 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020B9A552200, 16 bytes long.
 Data: <h&#208;T&#154;            > 68 D0 54 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020B9A551F30, 16 bytes long.
 Data: <@&#208;T&#154;            > 40 D0 54 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020B9A5527A0, 16 bytes long.
 Data: < &#208;T&#154;            > 18 D0 54 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020B9A551EE0, 16 bytes long.
 Data: <&#240;&#207;T&#154;            > F0 CF 54 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020B9A551CB0, 16 bytes long.
 Data: <&#200;&#207;T&#154;            > C8 CF 54 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020B9A54D430, 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 0x0000020B9A5526B0, 16 bytes long.
 Data: <&#160;&#207;T&#154;            > A0 CF 54 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020B9A54CFA0, 320 bytes long.
 Data: <&#176;&U&#154;    0&#212;T&#154;    > B0 26 55 9A 0B 02 00 00 30 D4 54 9A 0B 02 00 00 
{268} normal block at 0x0000020B9A552750, 16 bytes long.
 Data: <&#192;3U&#154;            > C0 33 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020B9A552160, 16 bytes long.
 Data: < 3U&#154;            > 98 33 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020B9A54DF70, 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 0x0000020B9A5522A0, 16 bytes long.
 Data: <p3U&#154;            > 70 33 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020B9A54D310, 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 0x0000020B9A5525C0, 16 bytes long.
 Data: <&#184;2U&#154;            > B8 32 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020B9A551E90, 16 bytes long.
 Data: < 2U&#154;            > 90 32 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020B9A5521B0, 16 bytes long.
 Data: <h2U&#154;            > 68 32 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020B9A552930, 16 bytes long.
 Data: <@2U&#154;            > 40 32 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020B9A5522F0, 16 bytes long.
 Data: < 2U&#154;            > 18 32 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020B9A552480, 16 bytes long.
 Data: <&#240;1U&#154;            > F0 31 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020B9A5528E0, 16 bytes long.
 Data: <&#160;&#196;T&#154;            > A0 C4 54 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020B9A54C4A0, 40 bytes long.
 Data: <&#224;(U&#154;     &#184; &#156;    > E0 28 55 9A 0B 02 00 00 00 B8 0A 9C 0B 02 00 00 
{254} normal block at 0x0000020B9A5527F0, 16 bytes long.
 Data: <&#208;1U&#154;            > D0 31 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020B9A551D50, 16 bytes long.
 Data: <&#168;1U&#154;            > A8 31 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020B9A54D2B0, 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 0x0000020B9A552B60, 16 bytes long.
 Data: < 1U&#154;            > 80 31 55 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000020B9A553180, 992 bytes long.
 Data: <`+U&#154;    &#176;&#210;T&#154;    > 60 2B 55 9A 0B 02 00 00 B0 D2 54 9A 0B 02 00 00 
{86} normal block at 0x0000020B9A54D3D0, 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 0x0000020B9A547840, 16 bytes long.
 Data: < &#193;T&#154;            > 90 C1 54 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000020B9A54C190, 40 bytes long.
 Data: <@xT&#154;    &#208;&#211;T&#154;    > 40 78 54 9A 0B 02 00 00 D0 D3 54 9A 0B 02 00 00 
{63} normal block at 0x0000020B9A547480, 16 bytes long.
 Data: < &#234; &#179;&#246;           > 80 EA 80 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020B9A5476B0, 16 bytes long.
 Data: <@&#233; &#179;&#246;           > 40 E9 80 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020B9A547340, 16 bytes long.
 Data: <&#248;W}&#179;&#246;           > F8 57 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020B9A547390, 16 bytes long.
 Data: <&#216;W}&#179;&#246;           > D8 57 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020B9A547430, 16 bytes long.
 Data: <P }&#179;&#246;           > 50 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020B9A547C00, 16 bytes long.
 Data: <0 }&#179;&#246;           > 30 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020B9A5477A0, 16 bytes long.
 Data: <&#224; }&#179;&#246;           > E0 02 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020B9A548010, 16 bytes long.
 Data: <  }&#179;&#246;           > 10 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020B9A547ED0, 16 bytes long.
 Data: <p }&#179;&#246;           > 70 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000020B9A547D90, 16 bytes long.
 Data: < &#192;{&#179;&#246;           > 18 C0 7B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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