Task 38638990

Name shp2_A22_A05_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND3106_0
Workunit 31586653
Created 30 Apr 2026, 13:12:06 UTC
Sent 30 Apr 2026, 13:12:13 UTC
Report deadline 5 May 2026, 13:12:13 UTC
Received 10 May 2026, 23:36:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629186
Run time 7 hours 7 min 45 sec
CPU time 6 hours 16 min 32 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 31,246.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 925.64 MB
Peak swap size 7.22 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:17:32 (34552): wrapper (7.9.26016): starting
09:17:32 (34552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
09:17:34 (34552): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:17:34 (34552): 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\31\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\31\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
16:25:10 (34552): C:/Windows/system32/cmd.exe exited; CPU time 22592.203125
16:25:10 (34552): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 461119899 bytes.
Dumping objects ->
{3835575} normal block at 0x0000023DF3694D40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x0000023DF3694CD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000023DF3694AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835542} normal block at 0x0000023DF3694A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x0000023DF3694BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835500} normal block at 0x0000023DF52097A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x0000023DF521E730, 104 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) : {3835486} normal block at 0x0000023DF368D270, 8 bytes long.
 Data: <  &#179;&#243;=   > 00 00 B3 F3 3D 02 00 00 
{3834698} normal block at 0x0000023DF521ED60, 104 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 0x0000023DF368D6D0, 8 bytes long.
 Data: <P&#215;g&#243;=   > 50 D7 67 F3 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023DF3681040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023DF3682380, 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 0x0000023DF36961C0, 16 bytes long.
 Data: <&#216;gi&#243;=           > D8 67 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023DF3695810, 16 bytes long.
 Data: <&#176;gi&#243;=           > B0 67 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023DF36909C0, 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 0x0000023DF36959F0, 16 bytes long.
 Data: < gi&#243;=           > 88 67 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023DF3695BD0, 16 bytes long.
 Data: <`gi&#243;=           > 60 67 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023DF36955E0, 16 bytes long.
 Data: <8gi&#243;=           > 38 67 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023DF3695770, 16 bytes long.
 Data: < gi&#243;=           > 10 67 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023DF3694E90, 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 0x0000023DF3695EF0, 16 bytes long.
 Data: < 	i&#243;=           > 08 09 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023DF36911A0, 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 0x0000023DF3695E50, 16 bytes long.
 Data: <&#224; i&#243;=           > E0 08 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023DF3695590, 16 bytes long.
 Data: <&#184; i&#243;=           > B8 08 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023DF3695630, 16 bytes long.
 Data: <  i&#243;=           > 90 08 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023DF36963A0, 16 bytes long.
 Data: <h i&#243;=           > 68 08 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023DF36959A0, 16 bytes long.
 Data: <@ i&#243;=           > 40 08 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023DF3696210, 16 bytes long.
 Data: <  i&#243;=           > 18 08 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023DF36910E0, 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 0x0000023DF3695680, 16 bytes long.
 Data: <&#240; i&#243;=           > F0 07 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023DF36907F0, 320 bytes long.
 Data: < Vi&#243;=   &#224; i&#243;=   > 80 56 69 F3 3D 02 00 00 E0 10 69 F3 3D 02 00 00 
{273} normal block at 0x0000023DF3696120, 16 bytes long.
 Data: <&#240;fi&#243;=           > F0 66 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023DF3695AE0, 16 bytes long.
 Data: <&#200;fi&#243;=           > C8 66 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023DF3690F60, 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 0x0000023DF36962B0, 16 bytes long.
 Data: <&#160;fi&#243;=           > A0 66 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023DF3691080, 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 0x0000023DF3695A40, 16 bytes long.
 Data: <&#232;ei&#243;=           > E8 65 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023DF36954F0, 16 bytes long.
 Data: <&#192;ei&#243;=           > C0 65 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023DF3695540, 16 bytes long.
 Data: < ei&#243;=           > 98 65 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023DF3696440, 16 bytes long.
 Data: <pei&#243;=           > 70 65 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023DF3695D60, 16 bytes long.
 Data: <Hei&#243;=           > 48 65 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023DF36956D0, 16 bytes long.
 Data: < ei&#243;=           > 20 65 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023DF36957C0, 16 bytes long.
 Data: <&#224;Hi&#243;=           > E0 48 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023DF36948E0, 40 bytes long.
 Data: <&#192;Wi&#243;=   &#160;&#151; &#245;=   > C0 57 69 F3 3D 02 00 00 A0 97 20 F5 3D 02 00 00 
{259} normal block at 0x0000023DF3695E00, 16 bytes long.
 Data: < ei&#243;=           > 00 65 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023DF3695F40, 16 bytes long.
 Data: <&#216;di&#243;=           > D8 64 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023DF3691740, 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 0x0000023DF36960D0, 16 bytes long.
 Data: <&#176;di&#243;=           > B0 64 69 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023DF36964B0, 992 bytes long.
 Data: <&#208;`i&#243;=   @ i&#243;=   > D0 60 69 F3 3D 02 00 00 40 17 69 F3 3D 02 00 00 
{91} normal block at 0x0000023DF3691020, 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 0x0000023DF368DFE0, 16 bytes long.
 Data: < &#238;g&#243;=           > 90 EE 67 F3 3D 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023DF367EE90, 40 bytes long.
 Data: <&#224;&#223;h&#243;=     i&#243;=   > E0 DF 68 F3 3D 02 00 00 20 10 69 F3 3D 02 00 00 
{68} normal block at 0x0000023DF368DD60, 16 bytes long.
 Data: < &#234;&#155;&#177;&#246;           > 80 EA 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023DF368D8B0, 16 bytes long.
 Data: <@&#233;&#155;&#177;&#246;           > 40 E9 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023DF368DDB0, 16 bytes long.
 Data: <&#248;W &#177;&#246;           > F8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023DF368D4F0, 16 bytes long.
 Data: <&#216;W &#177;&#246;           > D8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023DF368D4A0, 16 bytes long.
 Data: <P  &#177;&#246;           > 50 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023DF368D7C0, 16 bytes long.
 Data: <0  &#177;&#246;           > 30 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023DF368DB30, 16 bytes long.
 Data: <&#224;  &#177;&#246;           > E0 02 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023DF368D360, 16 bytes long.
 Data: <   &#177;&#246;           > 10 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023DF368D590, 16 bytes long.
 Data: <p  &#177;&#246;           > 70 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023DF368D090, 16 bytes long.
 Data: < &#192;&#150;&#177;&#246;           > 18 C0 96 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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