Task 38610273

Name MCL1_A16_A04_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND3960_0
Workunit 31563203
Created 15 Apr 2026, 8:14:40 UTC
Sent 15 Apr 2026, 8:14:43 UTC
Report deadline 20 Apr 2026, 8:14:43 UTC
Received 15 Apr 2026, 12:52:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652006
Run time 4 hours 37 min 23 sec
CPU time 4 hours 37 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.84 MB
Peak swap size 12.52 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:18:29 (14952): wrapper (7.9.26016): starting
01:18:29 (14952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
01:18:30 (14952): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:18:30 (14952): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
05:51:31 (14952): C:/Windows/system32/cmd.exe exited; CPU time 16670.312500
05:51:31 (14952): 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: 249223742 bytes.
Dumping objects ->
{3835265} normal block at 0x000001BDE37312C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001BDE3731100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001BDE37308B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x000001BDE3730F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001BDE3730840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x000001BDE37DB4F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001BDE37DB8C0, 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) : {3835176} normal block at 0x000001BDE1BB5FC0, 8 bytes long.
 Data: <  &#176;&#225;&#189;   > 00 00 B0 E1 BD 01 00 00 
{3834554} normal block at 0x000001BDE37DBE60, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001BDE1BB5B10, 8 bytes long.
 Data: <&#160;T &#227;&#189;   > A0 54 8F E3 BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001BDE1BBF9D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BDE1BAAE40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001BDE1BC1550, 16 bytes long.
 Data: <X1&#188;&#225;&#189;           > 58 31 BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BDE1BC14B0, 16 bytes long.
 Data: <01&#188;&#225;&#189;           > 30 31 BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BDE1BBBA40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001BDE1BC0BF0, 16 bytes long.
 Data: < 1&#188;&#225;&#189;           > 08 31 BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BDE1BC1410, 16 bytes long.
 Data: <&#224;0&#188;&#225;&#189;           > E0 30 BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BDE1BC1730, 16 bytes long.
 Data: <&#184;0&#188;&#225;&#189;           > B8 30 BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BDE1BC0B00, 16 bytes long.
 Data: < 0&#188;&#225;&#189;           > 90 30 BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BDE1BBA690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001BDE1BC1960, 16 bytes long.
 Data: < [&#186;&#225;&#189;           > 18 5B BA E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BDE1BBC4C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001BDE1BC1500, 16 bytes long.
 Data: <&#240;Z&#186;&#225;&#189;           > F0 5A BA E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BDE1BC1780, 16 bytes long.
 Data: <&#200;Z&#186;&#225;&#189;           > C8 5A BA E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BDE1BC0BA0, 16 bytes long.
 Data: <&#160;Z&#186;&#225;&#189;           > A0 5A BA E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BDE1BC12D0, 16 bytes long.
 Data: <xZ&#186;&#225;&#189;           > 78 5A BA E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BDE1BC1370, 16 bytes long.
 Data: <PZ&#186;&#225;&#189;           > 50 5A BA E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BDE1BC18C0, 16 bytes long.
 Data: <(Z&#186;&#225;&#189;           > 28 5A BA E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BDE1BBBEC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001BDE1BC1870, 16 bytes long.
 Data: < Z&#186;&#225;&#189;           > 00 5A BA E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BDE1BA5A00, 320 bytes long.
 Data: <p &#188;&#225;&#189;   &#192;&#190;&#187;&#225;&#189;   > 70 18 BC E1 BD 01 00 00 C0 BE BB E1 BD 01 00 00 
{269} normal block at 0x000001BDE1BC13C0, 16 bytes long.
 Data: <p0&#188;&#225;&#189;           > 70 30 BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BDE1BC0F60, 16 bytes long.
 Data: <H0&#188;&#225;&#189;           > 48 30 BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BDE1BBC2E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001BDE1BC1820, 16 bytes long.
 Data: < 0&#188;&#225;&#189;           > 20 30 BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BDE1BBBB60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001BDE1BC10A0, 16 bytes long.
 Data: <h/&#188;&#225;&#189;           > 68 2F BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BDE1BC0F10, 16 bytes long.
 Data: <@/&#188;&#225;&#189;           > 40 2F BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BDE1BC1690, 16 bytes long.
 Data: < /&#188;&#225;&#189;           > 18 2F BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BDE1BC1000, 16 bytes long.
 Data: <&#240;.&#188;&#225;&#189;           > F0 2E BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BDE1BC1460, 16 bytes long.
 Data: <&#200;.&#188;&#225;&#189;           > C8 2E BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BDE1BC0FB0, 16 bytes long.
 Data: <&#160;.&#188;&#225;&#189;           > A0 2E BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BDE1BC0CE0, 16 bytes long.
 Data: <&#224;&#167;&#187;&#225;&#189;           > E0 A7 BB E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BDE1BBA7E0, 40 bytes long.
 Data: <&#224; &#188;&#225;&#189;   &#240;&#180;}&#227;&#189;   > E0 0C BC E1 BD 01 00 00 F0 B4 7D E3 BD 01 00 00 
{255} normal block at 0x000001BDE1BC16E0, 16 bytes long.
 Data: < .&#188;&#225;&#189;           > 80 2E BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BDE1BC1910, 16 bytes long.
 Data: <X.&#188;&#225;&#189;           > 58 2E BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BDE1BBBFE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001BDE1BC1230, 16 bytes long.
 Data: <0.&#188;&#225;&#189;           > 30 2E BC E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001BDE1BC2E30, 992 bytes long.
 Data: <0 &#188;&#225;&#189;   &#224;&#191;&#187;&#225;&#189;   > 30 12 BC E1 BD 01 00 00 E0 BF BB E1 BD 01 00 00 
{87} normal block at 0x000001BDE1BBC400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001BDE1BB57A0, 16 bytes long.
 Data: < &#166;&#187;&#225;&#189;           > 20 A6 BB E1 BD 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001BDE1BBA620, 40 bytes long.
 Data: <&#160;W&#187;&#225;&#189;    &#196;&#187;&#225;&#189;   > A0 57 BB E1 BD 01 00 00 00 C4 BB E1 BD 01 00 00 
{64} normal block at 0x000001BDE1BB5840, 16 bytes long.
 Data: < &#234;` &#247;           > 80 EA 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BDE1BB5CF0, 16 bytes long.
 Data: <@&#233;` &#247;           > 40 E9 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BDE1BB5A70, 16 bytes long.
 Data: <&#248;W] &#247;           > F8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BDE1BB6010, 16 bytes long.
 Data: <&#216;W] &#247;           > D8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BDE1BB5ED0, 16 bytes long.
 Data: <P ] &#247;           > 50 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BDE1BB65B0, 16 bytes long.
 Data: <0 ] &#247;           > 30 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BDE1BB5AC0, 16 bytes long.
 Data: <&#224; ] &#247;           > E0 02 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BDE1BB5F70, 16 bytes long.
 Data: <  ] &#247;           > 10 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BDE1BB61A0, 16 bytes long.
 Data: <p ] &#247;           > 70 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BDE1BB6150, 16 bytes long.
 Data: < &#192;[ &#247;           > 18 C0 5B 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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