Task 38619547

Name tnks2_A27_A01_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND5612_2
Workunit 31559372
Created 18 Apr 2026, 23:18:31 UTC
Sent 18 Apr 2026, 23:18:36 UTC
Report deadline 23 Apr 2026, 23:18:36 UTC
Received 19 Apr 2026, 1:55:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 1 hours 45 min 45 sec
CPU time 1 hours 42 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 567.11 MB
Peak swap size 9.93 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:07:39 (22468): wrapper (7.9.26016): starting
09:07:39 (22468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A01_0.pdb
QB_A27_A01_0.xml
QB_A27_A01.inpcrd
QB_A27_A01_input.yaml
QB_A27_A01.pdb
QB_A27_A01.prmtop
QB_A27_A01_sys.xml
run.bat
run.sh
09:07:40 (22468): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:07:40 (22468): 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\7\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\7\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
10:52:42 (22468): C:/Windows/system32/cmd.exe exited; CPU time 6158.781250
10:52:42 (22468): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 123202485 bytes.
Dumping objects ->
{3835581} normal block at 0x000001AF37CC7F50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000001AF37CC79A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001AF37BF5420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x000001AF37BF53B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x000001AF37BF5260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x000001AF39D14C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000001AF39D2C7A0, 100 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) : {3835492} normal block at 0x000001AF37BEDD50, 8 bytes long.
 Data: <  &#184;7&#175;   > 00 00 B8 37 AF 01 00 00 
{3834767} normal block at 0x000001AF39D2B9E0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000001AF37BED6C0, 8 bytes long.
 Data: < D&#215;9&#175;   > A0 44 D7 39 AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001AF37BE0BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AF37BE1DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001AF37BF6510, 16 bytes long.
 Data: <Hn&#191;7&#175;           > 48 6E BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AF37BF6970, 16 bytes long.
 Data: < n&#191;7&#175;           > 20 6E BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AF37BF1300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001AF37BF5E30, 16 bytes long.
 Data: < m&#191;7&#175;           > F8 6D BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AF37BF5DE0, 16 bytes long.
 Data: <&#208;m&#191;7&#175;           > D0 6D BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AF37BF5F70, 16 bytes long.
 Data: <&#168;m&#191;7&#175;           > A8 6D BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AF37BF60B0, 16 bytes long.
 Data: < m&#191;7&#175;           > 80 6D BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AF37BF5490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001AF37BF5CF0, 16 bytes long.
 Data: <H	&#190;7&#175;           > 48 09 BE 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AF37BF1A80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001AF37BF6060, 16 bytes long.
 Data: < 	&#190;7&#175;           > 20 09 BE 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AF37BF6A60, 16 bytes long.
 Data: <  &#190;7&#175;           > F8 08 BE 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AF37BF64C0, 16 bytes long.
 Data: <&#208; &#190;7&#175;           > D0 08 BE 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AF37BF6420, 16 bytes long.
 Data: <&#168; &#190;7&#175;           > A8 08 BE 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AF37BF67E0, 16 bytes long.
 Data: <  &#190;7&#175;           > 80 08 BE 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AF37BF63D0, 16 bytes long.
 Data: <X &#190;7&#175;           > 58 08 BE 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AF37BF1720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001AF37BF6010, 16 bytes long.
 Data: <0 &#190;7&#175;           > 30 08 BE 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AF37BE0830, 320 bytes long.
 Data: < `&#191;7&#175;     &#191;7&#175;   > 10 60 BF 37 AF 01 00 00 20 17 BF 37 AF 01 00 00 
{276} normal block at 0x000001AF37BF6600, 16 bytes long.
 Data: <`m&#191;7&#175;           > 60 6D BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AF37BF6380, 16 bytes long.
 Data: <8m&#191;7&#175;           > 38 6D BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AF37BF0EE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001AF37BF6290, 16 bytes long.
 Data: < m&#191;7&#175;           > 10 6D BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AF37BF1180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001AF37BF6880, 16 bytes long.
 Data: <Xl&#191;7&#175;           > 58 6C BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AF37BF6AB0, 16 bytes long.
 Data: <0l&#191;7&#175;           > 30 6C BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AF37BF5CA0, 16 bytes long.
 Data: < l&#191;7&#175;           > 08 6C BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AF37BF65B0, 16 bytes long.
 Data: < k&#191;7&#175;           > E0 6B BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AF37BF6240, 16 bytes long.
 Data: <&#184;k&#191;7&#175;           > B8 6B BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AF37BF6330, 16 bytes long.
 Data: < k&#191;7&#175;           > 90 6B BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AF37BF6790, 16 bytes long.
 Data: <&#208;R&#191;7&#175;           > D0 52 BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AF37BF52D0, 40 bytes long.
 Data: < g&#191;7&#175;   @L&#209;9&#175;   > 90 67 BF 37 AF 01 00 00 40 4C D1 39 AF 01 00 00 
{262} normal block at 0x000001AF37BF61F0, 16 bytes long.
 Data: <pk&#191;7&#175;           > 70 6B BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AF37BF61A0, 16 bytes long.
 Data: <Hk&#191;7&#175;           > 48 6B BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AF37BF11E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001AF37BF5D90, 16 bytes long.
 Data: < k&#191;7&#175;           > 20 6B BF 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AF37BF6B20, 992 bytes long.
 Data: < ]&#191;7&#175;     &#191;7&#175;   > 90 5D BF 37 AF 01 00 00 E0 11 BF 37 AF 01 00 00 
{94} normal block at 0x000001AF37BF17E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001AF37BEDE40, 16 bytes long.
 Data: <P&#194;&#189;7&#175;           > 50 C2 BD 37 AF 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001AF37BDC250, 40 bytes long.
 Data: <@&#222;&#190;7&#175;     &#191;7&#175;   > 40 DE BE 37 AF 01 00 00 E0 17 BF 37 AF 01 00 00 
{69} normal block at 0x000001AF37BED440, 16 bytes long.
 Data: <  &#199;             > 80 EA C7 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AF37BEE200, 16 bytes long.
 Data: <@ &#199;             > 40 E9 C7 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AF37BEE1B0, 16 bytes long.
 Data: < W&#196;             > F8 57 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AF37BED3F0, 16 bytes long.
 Data: <&#216;W&#196;             > D8 57 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AF37BED800, 16 bytes long.
 Data: <P &#196;             > 50 04 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AF37BEDCB0, 16 bytes long.
 Data: <0 &#196;             > 30 04 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AF37BED4E0, 16 bytes long.
 Data: <  &#196;             > E0 02 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AF37BED3A0, 16 bytes long.
 Data: <  &#196;             > 10 04 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AF37BEDEE0, 16 bytes long.
 Data: <p &#196;             > 70 04 C4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AF37BEDC60, 16 bytes long.
 Data: < &#192;&#194;             > 18 C0 C2 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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